October 29, Monday
Room 1[Final]Room 2

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MMM 2018

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08:00

Registration

Registration

08:00

10:00

Opening (Room 1)

Opening (Room 1)

10:00

10:10

Plenary (Room 1, Chair : Ju Li, MIT, USA)
Amorphous materials on the meso-scale: achieving experimental length and timescales
Christopher A. Schuh, Department of Materials Science and Engineering, MIT, USA

Plenary (Room 1, Chair : Ju Li, MIT, USA)
Amorphous materials on the meso-scale: achieving experimental length and timescales
Christopher A. Schuh, Department of Materials Science and Engineering, MIT, USA

10:10

11:00

Plenary (Room 1, Chair : Alexey Lyulin, Technische Universiteit Eindhoven, The Netherlands)Multiscale modeling and realization of photo-responsive polymers
Maenghyo Cho, School of Mechanical and Aerospace Engineering, Seoul National University, Korea

Plenary (Room 1, Chair : Alexey Lyulin, Technische Universiteit Eindhoven, The Netherlands)Multiscale modeling and realization of photo-responsive polymers
Maenghyo Cho, School of Mechanical and Aerospace Engineering, Seoul National University, Korea

11:00

11:50

Lunch

Lunch

11:50

Symposium C-1
Symposium E-1
Chair : Emmanuel Clouet, CEA Saclay, Chairs : William A. Curtin, LAMMM,
SRMP, France
EPFL, Switzerland. Liang Qi,
University of Michigan, United Statesof America

Symposium F-1
Chair : Yunzhi Wang, The Ohio State
University, United States of America

Symposiu M-1
Chair : Thomas Voigtmann, German
Aerospace Center, Cologne, Germany

Symposium O-1
Chairs : Lars Pastewka, University ofFreiburg, Germany. Izabela Szlufarska,
University of Wisconsin, United Statesof America

Symposium A-1
Chair : Anton Van der Ven, Universityof California Santa Barbara, UnitedStates of America

Symposium I-1
Chairs: David Sroloviz, University ofPennsylvania, USA. Enrique Martinez
Saez, Los Alamos National
Laboratory, USA

Symposium L-1
Chairs : Jerome Weiss, CNRS/
University of Grenoble-Alpes, France.
Yinan Cui, University of California,
Los Angeles, United States of America

Symposium J-1
Chairs : Jinghong Fan, Alfred
University, United States of America.
Sinan Keten, Northwestern University,
United States of America

InvitedKinetic Monte Carlo model of screw
dislocation-solute coevolution in WRe alloys
Jaime Marian, Dept. of Materials
Science and Engineering, Universityof California Los Angeles, UnitedStates of America

InvitedMechanism of enhanced ductility in
Mg alloys
W. Curtin, EPFL, Switzerland

InvitedAn integrated experimental andcomputational approach to
microstructure-property
relationships in structural materials
Yunzhi Wang, The Ohio State
University, United States of America

Invited
Structure-property relations insheared dense flocculated
suspensions
Jan Vermant, ETH Zurich, Switzerland

A numerical insight into third bodyflow regimes within dry contacts
Guilhem Mollon, INSA Lyon - LaMCoS,FranceInvitedAtomistic to continuum: coarsegraining in and out of equilibrium
Celia Reina, University ofPennsylvania, United States ofAmerica

InvitedGrain growth at the nanoscale: thecoupling of stress and grainboundary motionPeter Voorhees, Northwestern
University, United States of America

InvitedFlow and failure of (amorphous)
materials - a nonequilibrium phasetransition?
Peter Schall, University of Amsterdam,
Netherlands

InvitedA multiscale failure analysis forlayered composites with statisticalaccount of manufacturing defects
Ramesh Talreja, Texas A&M
University, United States of America

14:00

Thermally activated solute-dragstrengthening by interstitial
impurities in BCC Cr
Christian Brandl, Karlsruhe Institute ofTechnology, Germany

InvitedInteraction of screw dislocations
with interfaces during multiaxial
loading: large scale 3D simulations
Maxime Dupraz, PEM-LSC-PSD, Paul
Scherrer Institute, Villigen, Switzerland

14:15

Generalized yield criterion in BCC
metals from first principles
Antoine Kraych, Institut Lumière Matière, Université Lyon 1, France

14:30

Dislocation motion in high entropy
alloysLuchan Zhang, National University ofSingapore, Singapore

The Multiscale calculations on the
behaviors of some nuclear fuels andcladding materials
Shiyu Du, Ningbo Institute of Materials
Technology and Engineering, Chinese
Academy of Sciences, China

Micro structure-based crystal
plasticity modeling of of duplex
titanium alloy during hot deformation
Jun Zhang, Institute of Systems
Engineering,China Academy ofEngineering Physics, China

14:45

A random walk model of screw
dislocation cross-slip in facecentered cubic solid solution alloys
Wolfram Georg Noehring, University ofFreiburg, Germany

The connection between ideal
strengths and deformation
mechanisms in BCC refractory
metalsLiang Qi, University of Michigan,
United States of America

15:00

Modeling the climb-assisted glide ofedge dislocations through a random
distribution of nanosized vacancy
clusters
Marie Landeiro Dos Reis, SRMP-CEA
Saclay, France

Nanoscaled matrix-inclusionscomposites
Konrad Schneider, Institute ofContinuum and Material Mechanics,
Hamburg University of Technology,
Germany

15:15

Coffee Break

13:30

13:45

A novel multiscale framework formodeling of diamond tools wearA
novel multiscale framework formodeling of diamond tools wear
Adriana Quacquarelli, Université deLyon, LaMCoS, INSA-Lyon, CNRS
UMR5259, F-69621, France
Development of a multiscale
simulation system based on
microstructure of fine-grained
aluminumAtsushi Sagara, Dept. of
Finemechanics, Tohoku Univ., Japan

InvitedSoft deformable colloids makestrong liquids with stress-driven
relaxation
Emanuela Zaccarelli, CNR Institute forComplex Systems, Rome, Italy

13:45

Thermodynamics of sliding contact:
Joule–Thomson effectVera Deeva, Tomsk Polytechnic
University, Russia

Finite-temperature localized stressand strain for atomic models
Ranganathan Parthasarathy,
Tennessee State University, UnitedStates of America

Verification of grain growth models
by time-resolved 3D experiments inpure iron
Jin Zhang, Northwestern University,
United States of America

Molecular simulation of adsorption
process of anti-corrosion additives
Kohei Nishikawa, University of Hyogo,
Japan

Uncertainty quantification forclassical effective potentials
Sarah Longbottom, School ofEngineering, University of Warwick,UK

Coarse-grained, three-dimensionalmodeling of defects at low-angle
grain boundaries with the amplitude
expansion of the phase field crystal
model
Marco Salvalaglio, Technische
Universität Dresden, Germany

Linear viscoelasticity on matter outof equilibrium
Leticia Lopez-Flores, Universidad
Autonoma de San Luis Potosi, Mexico

The adhesive behavior of elastic
contacts in the presence ofinterfacial shear stresses
Giuseppe Carbone, Department of
Mechanics, Mathematics andManagement - Polytechnic Universityof Bari, Italy

The role of null-lagrangians in thecontinuum interpolation of the linear
chain with hyper-pre-stress
Alexandre Danescu, Ecole Centralede Lyon, France

Estimation of grain boundary
anisotropy using multi-phase-fieldmodel based on the ensemble
Kalman filter
Akinori Yamanaka, Tokyo University ofAgriculture and Technology, Japan

Nonlocal multiscale modeling of
deformation behavior ofpolycrystalline copper by secondorder homogenization method
Makoto Uchida, Osaka City Univ.,
Japan

Memory effects in functional
polymers: The interplay between
entropic elasticity and kinetic arrest
Fathollah Varnik, Ruhr-University
Bochum, Germany

Soft matter mechanics: numericaland experimental methodologies fordry and lubricated tribologicalproblems
Carmine Putignano, Polytechnic
University of Bari, Italy

Practical time averaging of nonlinear
dynamics
Amit Acharya, Carnegie Mellon
University, United States of America

InvitedMultiscale modelling of graphenefrom nano to micron scales
Tapio Ala-Nissila, Aalto andLoughborough University, Finland

Residual stress prediction for
turning of Ti-6Al-4V considering the
microstructure evolution
Donald S Shih, Magnesium ResearchCenter, Kumamoto University, Japan

Modelling and experimental verified
coupled visco hyper electro-elastic
behaviour of dielectric elastomer
circular actuator
Arpit Srivastava, IIT KANPUR, INDIA 208016, India

Two simple models for pull-off decayof self-affine rough surfaces
Antonio Papangelo, Politecnico diBari, Italy

Image-based crystal plasticity
analysis on the activities of slip
systems in polycrystal alpha-Ti
Yoshiki Kawano, Kitami Institute ofTechnolgy, Japan

13:30

InvitedReversibility and criticality inamorphous and crystalline solids
Charles Reichhardt, Los Alamos
National Laboratory, United States ofAmerica

Invited
Exploring crystal-plastic constitutive
rules with the OOF tool
Andrew Reid, NIST, United States ofAmerica

14:00

InvitedA-DiSC (Adaptive Discrete-Smeared
Crack) model for multi-scale
progressive damage analysis ofcomposite structures
Tong-Earn Tay, National University ofSingapore, Singapore

14:30

14:15

14:45

Objective fusion of multiscale
experiments and multiscale models
using Bayesian inference
Surya Raju Kalidindi, Georgia Tech,
United States of America

Coffee BreakInvitedMultiscale modeling of fiber
reinforced materials for futureaerospace structures
Anthony M Waas, U., Washington,
Seattle, WA 98195; also Univ. of
Michigan, Aerospace Engineering,
Ann Arbor, MI 48109, United States ofAmerica

Analysis for the plane problem oflayered magnetoelectric composite
with collinear interfacial cracks
Wenxiang Tian, School of Aerospace
Engineering and Applied
Mechanics,Tongji Univ, China

15:00

15:15

October 29, Monday (continued)

15:45[Final]Room 1Room 2

Room 3

Symposium C-2
Chair: Stefan Sandfeld, Chair ofMicromechanical Materials Modelling,
TU Bergakademie Freiberg, Germany

Symposium E-2
Chairs : Ya-Fang Guo,Beijing Jiaotong
University, China. Flemming JH
Ehlers, University Paris Diderot,
FranceSymposium F-2
Chair : Selim Esedoglu, University ofMichigan, United States of America

Symposiu M-2
Symposium O-2
Chair : Emanuela Zaccarelli, University Chairs : Mark Owen Robbins, Johnsof Rome I, Italy
Hopkins University, United States ofAmerica. Tasuku Onodera, Hitachi,Ltd., Japan

Symposium A-2
Chair : Kenjiro Sugio, Hiroshima Univ.,
Japan

Symposium I-2
Chair : Elizabeth Holm, Carnegie
Mellon University, United States ofAmerica

Symposium L-2
Chairs : Charles Reichhardt, Los
Alamos National Laboratory , UnitedStates of America. Peter Schall,
University of Amsterdam, Netherlands

Symposium J-2
Chairs : Anthony M Waas, University ofWashington, United States of America.
Junqian Zhang, Shanghai University,
China

InvitedFinite deformation mesoscale field
dislocation mechanics
Amit Acharya, Carnegie Mellon
University, United States of America

Using IM3D to simulate nano-beamand nano-target effects in ion
radiation
Ju Li, Massachusetts Institute ofTechnology, United States of America

InvitedNew algorithms for simulating grainboundary motion
Selim Esedoglu, University ofMichigan, United States of America

MMM in aircraft industries: usecases for simulation of additive
manufacturing
Annett Seide, MTU Aero Engines AG,
Germany

Droplet spreading on a surface
exhibiting solid-liquid interfacial
premelting
Yang Yang, East China Normal
University, China

InvitedBridging the chasm between
phenomenological theories andelectronic structure
Anton Van der Ven, University ofCalifornia Santa Barbara, UnitedStates of America

InvitedEnergy and dynamics of grainboundaries based on underlying
mircrostructure
Yang Xiang, Hong Kong University of
Science and Technology, Hong Kong

Invited
The role of system size, internal
disorder, and dislocation patterningon the nature of plastic fluctuations
Jerome Weiss, CNRS/University ofGrenoble-Alpes, France

InvitedSimulation-based design ofbioinspired impact-resistantnanocellulose films with bouligand
microstructure
Sinan Keten, Northwestern University,
United States of America

Viscoelastic behaviour ofheterogeneous materials studied
thanks to an extension of craft
software in harmonic regime
Julien Boisse, University of Lorraine,France, France

Comparative study on the adsorptionof violate organic compounds on thesurfaces of two-dimensional materials:
toward the early lung cancer detection
Van An Dinh, Nanotechnology Program,Vietnam Japan University, Viet Nam

16:00

First principles studies of H
interaction with the face-centred
cubic Al Σ5 [100] twist grainboundary during a uniaxial tensile
test
Sylvain Queyreau, Universite Paris
XIII, LSPM UPR 3407, France

Room 4

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MMM 2018
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15:45

16:00

16:15

Anisotropic and non-symmetriccontinuum dislocation dynamics
Thomas Hochrainer, TU Graz, Austria

Investigation of the {10-11} twinboundary migration in Magnesium
Ya-Fang Guo, Institute of Engineering
Mechanics, Beijing Jiaotong
University, China

The role of grain shape in discreteelement modeling of snow
mechanics
Carolin Willibald, Institute for Snow
and Avalanche Research (SLF, ETH),
Switzerland

Multi-scale modelling of Zener
pinning during the solid solution
treatment of a nickel-based
superalloy
Magnus Jack Anderson, The
University of Birmingham, UK

Adsorption of the volatile organic
compounds on graphene including
van de Waals interaction
Thi Viet Bac Phung, Nanotechnology
Program, Vietnam Japan University –Vietnam National University, Viet Nam

Two-component Dirac-Kohn-Shamcalculation for multiscale modelingof materials
Koichi Nakamura, Kyoto Univ. Japan

Grain growth in ultrafine-grained thinfilms: a 3D problem
Ahu Oencue, Institute of Experimental
Physics, Otto-von-Guericke University,
Germany

Dislocations associated with stickslip friction of lubricants in boundary
lubrication
Yongsheng Leng, George Washington
Univ, United States of America

16:30

Numerical simulation of model
problems in plasticity based on field
dislocation mechanics
Leo Morin, PIMM, Arts et MétiersParisTech, CNAM, CNRS, UMR 8006,
151 bd de l’Hopital, 75013 Paris,
FranceEffect of twins on mechanicalproperties of silicon nanowires
Zheng Qin, Tianjin Univ., China

Experimental-computational
analysis of primary static
recrystallizazion in DC04 steel
Martin Diehl, Max-Planck-Institut fuer
Eisenforschung GmbH, Germany

Assessment of residual stresses in
welds made of multiphase alloys
Victor De rancourt, Commissariat al'energie atomique, France

Diffusion of a Cu nanodroplet on an
amorphous carbon surface
Yu-Chen Chiu, National Chiao Tung
University, Taiwan

Combination of kinetic Monte Carlo
method and first principles
calculation to explore stablestructure of solute cluster in Al-Si
based alloys
Kenjiro Sugio, Hiroshima Univ., JapanThe kinetics of ideal grain growth: alarge scale monte carlo simulation
Xiangge Qin, School of Materials
Science and Engineering, Jiamusi
University, China

Comparison of surface-indentationand pillar-compression at thenanoscale of FCC metals:
Unification of size effects using 3D
discrete dislocation dynamics
Hengxu Song, west virginia university,
United States of America

16:45

Direct computation of the stressfield due to geometrically necessary
dislocation densities
Yichao Zhu, Dalian University ofTechnology, China

Intrinsic ductility of alloys from
nonlinear elasticity
Ian Winter, University of California,
Berkeley, United States of America

Large scale phase-field simulationsof solid state sintering
Johannes Hoetzer, Karlsruhe
University of Applied Sciences,
Germany

Atomic analysis of crystalline
nucleation and growth in the
supercooled liquid of glass-forming
binary alloy
Masato Wakeda, Research Center for
Structural Materials, National Institutefor Materials Science, JapanFirst principal modeling of oxygenand carbon adsorption on Fe (110)
surface with symmetrical tilt
Sigma3(111) grain boundary
Ivan Lobzenko, Toyota Technological
Institute, Japan

Electronic structure analysis of
Fermi level instability in Fe-rich Si
alloy
Chen Ying, School of Engineering,Tohoku University, Japan

Understanding the energetics ofgrain boundary motion in terms ofcompatible transformations andoptimal transport theory
Ian W Chesser, Carnegie Mellon
University, United States of America

Statistical models for cross slip andreaction rate processes incontinuum dislocation dynamics
Vignesh Vivekanandan, Purdue
University, United States of America

Role of geometrical features onmechanical properties in bioinspired staggered composites
Siladitya Pal, Indian Institute ofTechnology Roorkee, India

16:45

17:00

Meshfree analysis for kink bandformation in Mg-based LPSO phase
based on crystal plasticity Cosserat
model considering disclination
density

Tailoring the stability of {10-12} twin
in magnesium with solutesegregation at the twin boundary andstrain path control
Ziran Liu, Dept. of Phyiscs, Hunan
Normal University, Changsha, Hunan,
China

Phase-field simulations of coupled
dendritic-eutectic growth
Marco Seiz, Institute of Applied
Materials - Computational Materials
Science, Karlsruhe Institute ofTechology, Germany

Crystal growth in fluid flow: nonlinear
response effects
Hailong Peng, German Aerospace
Center, Germany

Theoretical study of the effects ofboron doping on the electronic
structure of g-C3N4/TiO2(001)heterojunction
Jianhong Dai, Harbin Institute ofTechnology at weihai, China

From first-principles defectchemistry to device damage modelsof radiation effects in III-V
semiconductors
Peter A Schultz, Sandia National
Laboratories, United States of America

InvitedMicrostructure stabilization and theherring condition
Jeremy K Mason, University ofCalifornia, Davis, United States ofAmerica

Designing Interfaces: a
combinatorial approach togeometrical manipulation ofinterfaces
Hakan Yavas, Czech Technical
University, Czech Republic

Dynamic homogenization for
acoustic metamaterials
Celia Reina, University ofPennsylvania, United States ofAmerica

17:00

Contribution of defects on theanisotropic diffusion behaviour ofhydrogen in nickel single crystals
Arnaud Metsue, LaSIE UMR 7356
CNRS, France

The use of thermodynamic tensor
models for phase-field simulations ofspinodal decomposition inquaternary alloys coupled with
CALPHAD data
Yuri Amorim Coutinho, Dept. ofInvitedTime-dependent active
microrheology in dilute colloidal
suspensions
Thomas Franosch, Innsbruck Univ.,
Austria

InvitedAtomistic simulations that reachanthropological timescale andbeyondJu Li, Massachusetts Institute ofTechnology, United States of America

How to model ordering processes inmetallic hydrides? A Tight-Binding
Ising modeling proposal and its
application to Zr-H
Fabienne Ribeiro, Institut deRadioprotection et de Sûreté Nuclé
aire/PSN-RES/SEMIA/LPTM, France

Cracking behavior of ferrite-pearlite
pipeline steel with hierarchical andconcurrent multiscale modelingschemes
Taolong Xu, Southwest Petroleum
University of China, China

17:15

Yuichi Kimura, Grad. School of Scienceand Technology, Keio Univ., Japan

17:15

Dynamic recrystallization model for
Mg/LPSO alloys coupling phase-fieldmodel and dislocation-based crystal
plasticity model
Sho Kujirai, Grad. School of Scienceand Technology, Keio Univ., Japan

Materials Engineering, KU Leuven, Belgium

17:30

17:45
20:00

Development of simplified model for
one-sided mechanical joining of
dissimilar materials
Jaeho Kim, Dept. of MechanicalEngineering, Sogang Univ, Korea

Poster session 1 - Wine & cheese party

InvitedAmelogenesis: Nature’s 3D printing
system for multi-scale laminates
Brian Cox, Arachne Consulting, UnitedStates of America

16:15

16:30

17:30

Poster session 1 - Wine & cheese party

17:45
20:00

October 30, Tuesday
Room 1[Final]Room 2

Room 3

Room 4

MMM 2018

0120abc

Room 6

Room 7

Room 8

Room 9

Room 10

08:00

Registration

Registration

08:00

08:30

Plenary (Room 1, Chair : William Curtin, EPFL, Switzerland)
Plasticity in crystals and glasses: from the atoms up
David Rodney, Institut Lumière Matière, University of Lyon, France

Plenary (Room 1, Chair : William Curtin, EPFL, Switzerland)
Plasticity in crystals and glasses: from the atoms up
David Rodney, Institut Lumière Matière, University of Lyon, France

08:30

09:20

Coffee BreakCoffee Break

09:20

09:45

Symposium C-3
Chair : Francois Willaime, DENDepartement des Materiaux pour leNucleaire, CEA, Universite ParisSaclay, France

Symposium E-3
Chairs: Benoit Devincre, LEM, CNRSONERA, France. Alejandro Strachan,
Purdue University, United States ofAmerica

Symposium F-3
Chair : Carl Krill, Institute of Micro andNanomaterials, Ulm University,
Germany

Symposiu M-3
Symposium O-3
Chair : Thomas Franosch, University of Chairs : Momoji Kubo, Tohoku
Innsbruck, Austria
University, Japan. Michael Moseler,
Fraunhofer Institute for Mechanics ofMaterials IWM,Germany

Symposium A-3
Chair: Katsuyo Thornton, University ofMichigan, Ann Arbor, United States ofAmerica

Symposium I-3
Chair : Peter Voorhees, Northwestern
University, United States of America.

Symposium L-3
Chairs : Peter M Derlet, Paul Scherrer
Institut, Switzerland. Cynthia
Reichhardt, Los Alamos National
Laboratory, United States of America

Symposium H-1
Chair : Turab Lookman, Los Alamos
National Laboratory, United States ofAmerica

Symposium J-3
Chairs : Ramesh Talreja, Texas A&M
University, United States of America.
Tong-Earn Tay, National University ofSingapore, Singapore

InvitedQuantifying the effect of hydrogen on
dislocation dynamics inmicrocrystals: A three-dimensional
discrete dislocation dynamics study
Jaafar El-Awady, Johns Hopkins
University, United States of America

Invited3D mesoscopic study of the stabilityof three-dimensional short cracks in
FCC metals using the DiscreteContinuous Model
Benoit Devincre, LEM, CNRS-ONERA,
FranceInvited
Biomineralization in molluscan
shells: from ideal to hierarchicalgrain growthDana Zoellner, B CUBE - Center for
Molecular Bioengineering, TU
Dresden, Germany

InvitedHeterogeneous thermal properties ina glass from molecular dynamics
calculations
Jean-Louis Barrat, Univ. Grenoble
Alpes, France

Invited
Challenges and gaps in length andtime scaling of dislocation models
David L McDowell, Woodruff School of
Mechanical Engineering, Georgia
Institute of Technology, United Statesof America

InvitedInteraction of moving grainboundaries with solutes: bridging
time scales between atomistics andcontinuum
Yuri Mishin, George Mason University,
United States of America

InvitedIntermittent micro-plasticity and its
relation to dislocation structure - alinear stability analysis.
Peter M Derlet, Paul Scherrer Institut,
Switzerland

InvitedMultiscale modeling of electroresponsive gels
Masao Doi, Beihang University, China

InvitedFundamentals of generalized particle(GP) multiscale methods withapplications to analyses ofalternatively-arranged soft and hardlayersJinghong Fan, Kazuo Inamori Schoolof Engineering, Alfred University,
United States of America

09:45

Non-monotonic particle size effecton the glass transition in polymerparticle blends and its application toshape memory polymers
Elias M. Zirdehi, Ruhr-University
Bochum, Germany

The effect of layer thickness ratio on
the plastic deformation mechanisms of
nonoindented Ti/TiN nanolayered
composite: a molecular dynamics
study
Georges Y Ayoub, Dept. of Industrial andmanufacturing system Engineering, Univ.
of Michigan, United States of America

10:15

Thermomechanical behavior ofshape-memory polyurethane
copolymer : a coarse-grained
molecular dynamics simulation
Sungwoo Park, Seoul National
University, South Korea, Korea

The attenuation of stress wave
propagation in multilayer structure
Fengyuan Yang, Tsinghua University,
China

10:30

Nanoindentation in the ultra-nanoscale: Microstructure-property
relationships using statistical
approaches
Stefanos Papanikolaou, West Virginia
University, United States of America

Investigation of photo-mechanicalbehavior of azobenzene-based
polymer: a coarse-grained
molecular dynamics study
Junghwan Moon, Seoul National
University, Korea

Multiscale molecular-dynamics
simulations of structure andmechanics of polymer
nanocomposites
Alexey Lyulin, Group Theory ofPolymers and Soft Matter, Eindhoven
University of Technology, Netherlands

10:45

Symposium I-4
Chairs : Shen J Dillon, University of
Illinois, USA. Daniel Pino Munoz,
Mines ParisTech / PSL Research
University, France

Symposium L-4
Chair : Lasse Laurson
Aalto University

Symposium H-2
Chair : Hansohl Cho, Los Alamos
National Laboratory, United States ofAmerica

Symposium J-4
Chairs : Brian Cox, Arachne
Consulting Inc., United States ofAmerica. Tomonaga Okabe, Tohoku
University, Japan

InvitedAtomistic modeling of helium
segregation to grain boundaries intungsten and its effect on decohesion
Enrique Martinez Saez, Material
Science and Technology Division,
MST-8, Los Alamos National
Laboratory, United States of America

InvitedDynamic phases, pinning, andpattern formation for driven
dislocation assemblies
Cynthia Reichhardt, Los Alamos
National Laboratory, United States ofAmerica

InvitedHydrogels with dynamic sacrificial
bonds – from toughness to adhesion
to composites –Jian Ping Gong, Faculty of Advanced
Life Science, Hokkaido University,
Japan

InvitedValidation of analytical models forply cracking of general symmetriccomposite laminates
Tomonaga Okabe, Department of
Aeroscpace Engineering, Tohoku
University, Japan

InvitedScale dependence of friction: howelasticity destroys superlubricity
Mark Owen Robbins, Dept. of Physics
and Astronomy, Johns Hopkins
University, United States of America

10:00

10:15

Discrete dislocation plasticity
modelling of hydrogen dislocationinteractions in micro-cantilevers
Haiyang Yu, Dept. of Materials, Univ.
of Oxford, UK

10:30

Dislocation climb models fromatomistic scheme to dislocation
dynamics
Yang Xiang, Department ofMathematics, Hong Kong University of
Science and Technology, Hong Kong

10:45

Investigation of the Hall-Petch Effectwith DD Simulation
Maoyuan Jiang, EDF - R&D, Les
Renardieres, France

11:00

Break
Symposium C-4
Chair : Dan Mordehai, MechanicalEngineering, Technion - Israel Instituteof Technology, Haifa, Israel, Israel

11:15

InvitedHydrogen consequences on cyclic
behaviour of <001> nickel single
crystals : a multi-scale approach.
Xavier Feaugas, Universite de larochelle, France

11:30

InvitedRole of cracks, voids and interfaces
in hot spot formation and initiation ofenergetic materials
Alejandro Strachan, School ofMaterials Engineering, Purdue
University, United States of America

Mesoscale modeling of cement:
texture, mechanics and durability
Katerina Ioannidou, Dept. of Civil andEnviromental Engineering,
Massachusetts Institute of Technology,
United States of America

Structural-dynamical phasetransition in the phase space ofhistories of a polydisperse hard
sphere liquid
Matteo Campo, Johannes Gutenberg
University Mainz, Germany, Germany

Coarse-grain simulations of polymer
solutions with hydrodynamics andlong-range interactions
Hitoshi Washizu, Univ. Hyogo, Japan

From discrete to continuum
dislocations and back: a twodimensional study of microstructure
and interaction energies
Hengxu Song, TU Bergakademie
Freiberg, Germany

Phenomenological model for
prediction of interaction parametersin grain boundary segregation
Pavel Lejcek, Institute of Physics, AS
CR, Praha, Czech Republic

Actuation in metal-polymer
nanocomposites:
chemoelectromechanical couplingon interfaces
Jana Wilmers, Chair of Solid
Mechanics, University of Wuppertal,
Germany

Time- and history-dependent
structure and morphology of vander-Waals liquids forming physicalgels and porous glasses
Magdaleno Medina-Noyola, Instituto
de Fisica, Universidad Autonoma de
San Luis Potosi, Mexico

A multi-scale approach for thedesign of novel lubricantsGeorgios Bletsos, National Technical
University of Athens, Greece

Advances in microstructure
prediction: a FFT-based dislocation
dynamics approachFrancesca Boioli, LEM, CNRSONERA, Chatillon, France

InvitedInfluence of solutes at grainboundaries on phasetransformations and mechanicalresponse
Stephen M Foiles, Sandia National
Laboratories, United States of America

Impact of ionic liquid ordering on
their triborheological properties
Konstantinos Gkagkas, Advanced
Material Research Division, Toyota
Motor Europe NV/SA, Belgium

Plasticity and microstructure
evolutions at the mesoscale:towards and integrated framework.
Laurent Capolungo, Los Alamos
National Laboratory,
United States of America

Precipitation hardening effects on
extension twinning in magnesium
Haidong Fan, Sichuan University,
China

Mechanics of cilia beating – a
relationship between metachronal
wavelength and fluid flow rate
Jon Hall, The University of Sheffield,
UK

Symposium E-4
Chairs : Haifeng Song, Institute of Applied

Symposium F-4
Chair : Dana Zoellner, B CUBE Center for Molecular Bioengineering,
TU Dresden, Germany

Symposiu M-4
Chair : Leticia Lopez Flores, Universityof San Luis Potosi, Mexiko

Symposium O-4
Chairs : Aiichiro Nakano, Univ. ofSouthern California, United States ofAmerica. Shandan Bai, KYOCERA
Corp., Japan

InvitedShowdown! Pitting computer
simulations against time-resolved
experimental measurements ofgrain growth in 3D
Carl Krill, Institute of Micro andNanomaterials, Ulm University,
Germany

InvitedMechanical behavior and emerging
morphologies in active matter
Ignacio Pagonabarraga, CECAM,
EPFL, Switzerland

Invited
Molecular simulation to better
understand soot-detergent
interactions in engine oils
Sophie Loehle, Total M&S, France

Physics and Computational Mathematics,
China. Chenghua Sun, Swinburne
University of Technology, Australia

High-performance first-principles
calculation software developmentwith applications to the zirconium
Haifeng Song, Institute of Applied
Physics and Computational
Mathematics, China
Catalyst design for ammonia
synthesis of ammonia
Chenghua Sun, Swinburne Universityof Technology, Australia

Break
Symposium A-4
Chair: David L McDowell, Woodruff
School of Mechanical Engineering,
Georgia Institute of Technology,
United States of America
InvitedEffective transport properties ofpolycrystalline materials
Katsuyo Thornton, University ofMichigan, Ann Arbor, United States ofAmerica

InvitedDiscrete dislocation dynamics
simulations of complexity in crystal
plasticity: strain burst statistics andmachine learning
Lasse Laurson, Aalto University,
Finland

11:00

11:15

11:30

11:45

Atomistic and continuum
approaches to analyse precipitation
hardening in metallic alloys
Javier Llorca, IMDEA Materials
Institute, Spain

A solid-solution structure model for
multi-component alloys
Xingyu Gao, Institute of Applied
Physics and Computational
Mathematics, China

Coarsening and grain-growth in an
SOFC-anode under surface andgrain boundary self-diffusion: amultiphase-field approach
Paul Hoffrogge, Karlsruhe Universityof Applied Sciences, Germany

Time dependent interaction between
intruders in granular media
Hisao Hayakawa, Yukawa Institute for
Theoretical Physics, Kyoto Univeristy,Japan

A molecular dynamics study on thewear mechanisms of hydrogenateddiamond-like carbon
Yang Wang, Institute for Materials
Research, Tohoku University, JapanA new E-VPSC polycrystal
formulation: fundamentals
Carlos Tome, Los Alamos National
Laboratory, United States of America

Thermodynamic properties of bcc Fe
grain boundaries with segregation of
3d-transition-metal solutes
Zhuo Xu, AIST, Japan

Effect of solute atoms and Peierls
stress on the critical behaviour of
discrete dislocationsPeter Dusan Ispanovity, Eotvos
Universty, Hungary

Elastic properties and effective
interactions of in silico realistic
microgels
Lorenzo Rovigatti, Institute forComplex Systems, Uos Sapienza CNR, Italy

12:00

Dislocation-precipitate interaction in
Al-Mg-Si alloys
Inga Gudem Ringdalen, Dept. ofMaterials and Nanotechnology,
SINTEF, Norway

First-princples prediction of plastic
deformation modes in alloys
Song Lu, KTH Royal Institute ofTechnology, Sweden

Solidification simulation in additive
manufacturing process of Ti-alloy by
ICME approach
Yusuke Shimono, Itochu TechnoSolutions Corp., Japan

Hystory-dependent shear jammingof granular materials underoscillatory shear
Michio Otsuki, Graduate School ofEngineering Science, Osaka Univ.,Japan

Effect of tribochemical reactions on
diamond-like carbon and wear underwater lubrication: a molecular
dynamics simulation investigation
Jing Zhang, Inst. for Materials
Research, Tohoku Univ., JapanA new E-VPSC polycrystal
formulation: applications
Youngung Jeong, Changwon National
Univ., Korea

A new thermodynamic model for theaustenite-ferrite massive
transformation in Fe-C-X alloys
Alexandre Mathevon, INSA Lyon,
FranceControlling the mechanics of asynthetic hydrogel with motor-likeinternal contractility
Cornelis Storm, Theory of Polymers
and Soft Matter, Technische
Universiteit Eindhoven, The
Netherlands

The local-orbital construction ofstrongly correlated electrons basedon the PAW method
Yu Liu, Institute of Applied Physics andComputational Mathematics, China

Phase field model of microstructural
evolution in metal alloy for designingmechanical property
Dongchoul Kim, Dept. of MechanicalEngineering, Sogang Univ., Korea

Structural predictor for nonlinear
sheared dynamics in simple glassforming liquids
Trond S. Ingebrigtsen, University ofTokyo, Japan

Formation mechanism of tribofilm ofsilicon carbide under water
lubrication: molecular dynamics
simulations
Fumiya Nakamura, Tohoku Univ.,Japan

Modeling microstructural material
variability with uncertainty
quantification and machine learningtechniques
Reese Jones, Sandia National
Laboratories, United States of America

Multiscale simulation of solid phasesintering of nano copper powder
Xinyu Zhu, School of Materials
Science and Engineering, Jiamusi
Univ, China

InvitedTemporal and spatial plastic
instability of micrometer-scaled
materials
Yinan Cui, Mechanical and Aerospace
Engineering Department, University ofCalifornia, Los Angeles, United Statesof America

12:15

10:00

Study on viscoelastic behavior ofnatural rubber with multiscale
approach
Byungjo Kim, Seoul National
University, Korea

InvitedTwo-way coupled modeling of lithium
diffusion and diffusion induced finite
elastoplastic bending of bilayerelectrodes in lithium-ion batteries
Junqian Zhang, Shanghai University,
China

11:45

12:00

Micro-scale model ofthermomechanics in solidifying
saturated porous media
Michal Benes, Czech Technical
University in Prague, Czech Republic

12:15

12:30

Lunch

Lunch

12:30

14:00

Excursion

Excursion

14:00

October 31, Wednesday
Room 1[Final]Room 2

Room 3

Room 4

MMM 2018

Room 5

Room 6

Room 7

Room 8

Room 9

Room 10

08:00

Registration

Registration

08:00

08:30

Plenary (Room 1, Chair : Erik Bitzek, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany)
Grain boundary sliding, fracture and dislocation motion in ceramics
Yuichi Ikuhara, The University of Tokyo/Japan Fine Ceramics Center, Japan

Plenary (Room 1, Chair : Erik Bitzek, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany)
Grain boundary sliding, fracture and dislocation motion in ceramics
Yuichi Ikuhara, The University of Tokyo/Japan Fine Ceramics Center, Japan

08:30

09:20

Coffee BreakCoffee Break

09:20

09:45

Symposium C-5
Chair : Christopher Woodward, Air
Force Research Laboratory, UnitedStates of America

Symposium E-5

InvitedPlasticity and fracture in transition
metal carbides
Giacomo Po, University of California
Los Angeles, Mechanical Engineering
Department, United States of America

InvitedUse of FFT-based micromechanicalmodeling for analysis ofsynchrotron-based diffraction
experiments
Anthony D Rollett, Carnegie Mellon
University, United States of America

Chairs : Anthony D Rollett, Carnegie Mellon
University, United States of America.
Evgeniya Kabliman, Austrian Institute ofTechnology, Austria

Symposium F-5
Chair : Ingo Steinbach, RuhrUniversity Bochum, Germany

Symposiu N-1
Chair : Danny Perez, Los Alamos
National Laboratory, United States ofAmerica

Symposium O-5
Chairs : Hitoshi Washizu, University of
Hyogo, Japan. Sophie Loehle, TOTAL
Marketing & Services, Solaize, France

Symposium A-5
Chair : Sinisa Dj Mesarovic,
Washington State University, UnitedStates of America

Symposium I-5
Chairs: Stephen M Foiles, Sandia
National Laboratories, United States ofAmerica. Mitra L Taheri, Drexel
University, United States of America

Symposium G-1
Chairs : Byeongchan Lee, KyungHee
Univ., Korea. Keonwook Kang, Yonsei
University, Korea

Symposium H-3
Chair : Hansohl Cho, Los Alamos
National Laboratory, United States ofAmerica

Symposium B-1
Chair : Lorenzo Malerba, CIEMAT,
Energy, Environment and Technology
Research Centre, Spain

InvitedSolidification microstructureformation by phase-field simulation
with multi-GPU acceleration
Tomohiro Takaki, Kyoto Institute ofTechnology, Japan

InvitedIncreasing the power of accelerated
molecular dynamics methods andplans to exploit the coming exascale
Arthur F Voter, Theoretical Division,
Los Alamos National Laboratory, Los
Alamos, New Mexico, United States ofAmerica

InvitedOn the formation of superlubricious
layers during boundary lubrication of
diamond and diamond-like carbon
Michael Moseler, Fraunhofer Institutefor Mechanics of Materials IWM,
Germany

InvitedParameters to consider in themodelling of dislocation boundary
evolution
Grethe Winther Winther, Technical
University of Denmark, Denmark

InvitedHeterogeneous disconnections
nucleation mechanisms during grainboundary migration
Nicolas Combe, CEMES Toulouse,
FranceInvitedA systematic method to develop apotential model for harshenvironments
Takuji Oda, Dept. of Nuclear
Engineering, Seoul National Univ.,
Korea

InvitedPolydomain liquid crystal
elastomers1
Kaushik Bhattacharya, California
Institute of Technology, United Statesof America

Thermal stability of carbon-vacancy
complexes in iron alloys and steels
Milan J Konstantinovic, Belgian
nuclear institute, SCK.CEN, Belgium

09:45

Computational study of phosphorous
migration to grain-boundary in alphairon
Ken-ichi Ebihara, Center for
Computational Science & e-Systems,
Japan Atomic Energy Agency, Japan

10:00

InvitedAtomistic processes at interfaces
on extended timescales
Jutta Rogal, Ruhr University Bochum,
United States of America, Germany

Unveiling the chemical reactions
involved in moisture-induced
weakening of adhesion between
aluminum and epoxy resin: a hybrid
quantum-classical simulation study
Shuji Ogata, Nagoya Institute ofTechnology, Japan

Data mining of indentation induced
dislocation microstructures
Dominik Steinberger, Chair ofMicromechanical Materials Modelling,
TU Bergakademie Freiberg, Germany

Motion of grain boundaries based on
disconnections
Chaozhen Wei, Hong Kong Universityof Science and Technology, Hong
Kong

Molecular dynamics study of thebulk cascades in W-Re alloy
Hyunggyu Lee, Yonsei University,
Korea

Mechanical behavior of hydrated
polymers at nanoscale: fromelasticity to rupture
William Goncalves, Institute of Fluid
Science, Tohoku University, Sendai,
Miyagi 980-8577, Japan.

Properties of interstitials inconcentrated Fe-Cr alloys from firstprinciples
Marcin Roland Zemla, Faculty ofMaterials Science and Engineering,
Warsaw University of Technology,
Woloska 141, 02-507 Warsaw, Poland

10:15

Lattice continua for polycrystal
grains: climb and glide of
dislocations, diffusion and grainboundary kinematics.
Sinisa Dj Mesarovic, Washington State
University, United States of America

Invited
Dislocation-mediated boundary
motion, dislocation-boundaryinteraction, and their effect on themechanical behavior in fcc materials
Bob Svendsen, Material Mechanics,
RWTH Aachen University, Germany

Defect energetics in W-basedtransition-metal ternary systems
Younggak Shin, KyungHee Univ.,
Korea

Structural properties of mixtures ofstars polymers and long chains
Emanuele Locatelli, Faculty ofPhysics, University of Vienna, Austria

Defect production in cascade
overlap with defect clusters in ironand tungsten
Jesper Byggmastar, Department of
Physics, University of Helsinki, Finland

10:30

Multiscale modelling of radiation
damage evolution in Fe and Febased alloys
Fredric Granberg, Department of
Physics, University of Helsinki, Finland

10:45

10:00

10:15

Atomic scale investigation ofplasticity in Laves phases
Julien Guenole, Institute of Physical
Metallurgy and Metal Physics, RWTH
Aachen University, Germany

Computational design of hysteresisfree and linear super-elastic, andultralow modulus ferroelastic
materials
Jiaming Zhu, City University of Hong
Kong, Hong Kong

Phase-field study of eutectic colony
formation in NiAl-34Cr
Michael Kellner, Institute of Applied
Materials – Computational Materials
Science (IAM-CMS), Karlsruhe
Institute of Technology, Germany

10:30

Nucleation of dislocation in ultrahard ceramic nanoparticles
modelled by molecular dynamics
and nudged elastic band simulations
Jonathan Amodeo, MATEIS, Univ.
Lyon 1, France

A biphasic continuum model forlarge deformation visco-elastic
mechanics of uncured carbon fibre
prepregs
Amir Hosein, Sakhaei, Mathematics
and Physical Sciences, University of
Exeter, UK

Solidification analysis by nonequilibrium phase field model using
thermodynamics data estimated bymachine learning
Sukeharu Nomoto, ITOCHU technoSolutions Coorporation, Japan

Efficient evaluation of adhesion freeenergy between a liquid andpolymer-grafted substrate
Masayuki Uranagase, Nagoya Instituteof Technology, Japan

10:45

Multiscale discrete dislocation
dynamics modeling of nanoindentation near the grain boundary
Xu Zhang, School of Mechanics andEngineering, Southwest Jiaotong
University, China

Strong coupling of deformation andmicrostructure/microchemistryevolution in hot compression tests
Evgeniya Kabliman, Light Metals
Technologies Ranshofen, Center for
Low-Emission Transport, Austrian
Institute of Technology, Austria

Phase field modeling of deformation
twinning in β-metastable titanium
alloysJuba Hamma, LEM, UMR 104 CNRSONERA, Université Paris Saclay F92322 Châtillon, France

Ultimate response of confined fluids
under extreme conditions: amolecular dynamics analysis
Alejandro Porras-Vazquez, NSA Lyon,
France

11:00

Break
Symposium C-6
Chair : Jaime Marian, Dept. ofMaterials Science and Engineering,
University of California Los Angeles,
United States of America

Symposium E-6
Chairs : Ying-Jun Gao, Guangxi
University, China. Masaki Tanaka,
Kyushu Univ., Japan

Symposium F-6
Chair : Benoit Appolaire, Institut Jean
Lamour, Univ. de Lorraine, France

Symposiu N-2
Chair : Erik Bitzek, FAU ErlangenNuernberg, Germany

Symposium O-6
Chairs : Yoshitaka Umeno, The
University of Tokyo, Japan. Yoshinori
Shiihara, Toyota Technological
Institute,Japan

Phase field crystal simulation of
crack extension and brittle-ductile
transition behavior on nano-scale
Ying-Jun Gao, Guangxi University,
China

InvitedAtomistically informed full-field
simulation of tempered martensite:
quenching, tempering andmechanical characterization
Ingo Steinbach, Ruhr-University
Bochum, Germany

InvitedModeling microstructure evolution in
rapid solidification phenomena using
structural phase field crystal models
Nikolas Provatas, McGill University,
CanadaInvitedModeling the plastic deformation of ametal crystal induced by contact
with a rough rigid surface
Lucia Nicola, Delft University ofTechnology, Netherlands

11:15

InvitedEffect of interstitial solutes on the
structure and mobility of screw
dislocations in bcc metals
Francois Willaime, DEN-Départementdes Matériaux pour le Nucléaire, CEA,
Université Paris-Saclay, France

11:30

A numerical study of channel
deformation and fracture in
irradiated stainless steel single
crystals
Jean-Michel Scherer, DEN-Service
d'Etudes des Matériaux Irradiés, CEA,
Université Paris-Saclay, France
Break
Symposium A-6
Chair : Emma Griffiths, University ofCape Town, South Africa

InvitedDesign of patchy nanoparticles via
the self-assembly of triblock
terpolymers in selective solvents
Eliot Fried, Okinawa Institute of
Science and Technology, Japan

11:00
Symposium I-6
Chairs : Garritt Tucker, Colorado
School of Mines, United States ofAmerica. Chuang Deng, University of
Manitoba, Canada

Symposium G-2
Chairs : Seunghwa Ryu, Korea
Advanced Institute of Science andTechnology, Korea. Keonwook Kang,
Yonsei University, Korea

Symposium H-4
Chair : Meredith Silberstein, Cornell
University, United States of America

Symposium B-2
Chair : Davide Pizzocri, Politecnico di
Milano, Italy

InvitedMigration mechanisms of facetedvicinal grain boundaries
Sherri Hadian, Max-Planck-Institut fuer
Eisenforschung, Germany

Multiscale modeling of strength
enhancement of aluminium
honeycombs under combined shearcompression at high strain rate
Han Henri Zhao, Ecole Normale ParisSaclay, France

InvitedEnhanced dissipation behavior ofmain-chain LCE networks
Thao D Nguyen, Johns Hopkins
University, United States of America

InvitedAtomic scale calculations of nuclear
fuel properties to sustain multiscalemodeling of fuel behavior
Emeric Bourasseau, CEA/DEN/DEC,
Centre CEA de Cadarache, FranceContinuum elasticity andcorrelations of plastic strain
fluctuations in sheared glasses: theeffect of hard boundaries
Muhammad Hassani, Ruhr-University
Bochum, Germany

Multiscale mechanical analysis ofsilicon and silicon dioxide as highcapacity anode materials for lithium
ion batteries.
Janghyuk Moon, School of Energy
System Engineering, Chung-Ang
Univ., Korea

11:15

11:30

11:45

Effect of solutes on dislocation
motion in dilute hcp and bcc alloys
Tomohito Tsuru, Japan Atomic Energy
Agency, Japan

Modeling approaches to tetragonalto-monoclinic transformations in
MgO partially stabilized zirconia
Michael Budnitzki, TU Bergakademie
Freiberg, Germany

Characterisation and modelling ofdrawn martensite
Marius Gintalas, The University ofCambridge, Department of Materials
Science & Metallurgy, 27 Charles
Babbage Road, Cambridge CB3 0FS,
UKThe phase field method: crystal
structures and facets
Peter Voorhees, Northwestern
University, United States of America

On the potential use of liquid crystals
as ‘smart’ lubricants – an MD
simulation study
Kerstin Falk, Dept. of Tribology,
Fraunhofer IWM, Freiburg, Germany

Nanoporous composites: giving
polymers strength and helping
metals move
Emma Griffiths, University of CapeTown, South Africa

Multiscale model for the structureand energy of low-angle general
grain boundaries in Al, Cu and Ni
Shuyang Dai, Wuhan University,
China

Finite element analysis of the effectof interfacial bubbles on
performance of epoxy coatings
under the alternating hydrostaticpressure
Li Liu, Institute of Metal Research,
Chinese Academy of Sciences, China

Thermo-mechanically coupled model
for large strain of ultra-highmolecular weight semi-crystalline
polymers
Chrystelle A. Bernard, Frontier
Research Institute for Interdisciplinary
Sciences (FRIS), Tohoku Univ., Japan

Influence of vibrational entropy on
the concentrations of uranium
vacancies in UO
Jean-Paul Crocombette, CEA Saclay,
France

11:45

12:00

Investigation of the energy pathway for
generation of dislocations in silicon at
Σ3 grain boundaries with the kinetic
activation-relaxation technique
Simen Nut Hansen Eliassen, NorwegianUniv. of Science and Technology, Norway

Delamination cracks in wire-drawn
fully pearlitic steels
Masaki Tanaka, Kyushu Univ., Japan

3D modeling of microstructure
evolution in Ni-based superalloys
under creep loading
Maeva Cottura, Institut Jean Lamour,FranceInvitedUsing free energy calculations andstatistical mechanics to probe thebrittle to ductile transition of bcc
metalsThomas Swinburne, CINaM,
CNRS/Aix-Marseille University, France

Sliding on physisorbed
cetyltrimethylammonium bromide(CTAB)
Johannes Laurin Hoermann,
University of Freiburg, Germany

Multiscale modeling of advanced
materials for hybrid organicinorganic solar cells
Alexander E. Kobryn, Nanotechnology
Research Center, National ResearchCouncil Canada, Canada

Invited
The influence of normal stress on
the structural transformation andmigration of grain boundaries
Chuang Deng, University of Manitoba,
CanadaMultiscale modeling and design ofhigh-strength and low-density 3Darchecticured metamaterial
systems
Hussein M Zbib, Washington State
university, United States of America

Design principles for high modulus
and toughness of assembled hairy
nanoparticles
Sinan Keten, Northwestern University,
United States of America

Modelling of defect and rare gastransport properties in UO atomic to
the grain
Marjorie Bertolus, CEA, DEN, France

12:00

12:15

Prediction of mechanical twinning in
post-perovskite structure
Philippe Carrez, Lille University, Lab.
UMET UMR-CNRS 8207, France

FTMP-based modeling andsimulations of inhomogeneousrecovery-triggered accelerated
creep rupture in lath martensite
structures
Yasutaka Matsubara, Kobe Univ.,
Japan

Phase field study of the effect ofcoherency strains and applied loadin material couples
Sourav Chatterjee, Department ofMaterials Engineering, KU Leuven,
Belgium

Atomistic simulations of amines asorganic friction modifiers
Manuel Cobian, LTDS ECL, Universite
de Lyon, France

From cellulose and lignin to kerogen:molecular simulations of ageological process
Roland Pellenq, <MSE>2, MIT- CNRS
- AMU, United States of America

Multiscale-multiphysics simulationsof metal nanotips under high electric
field
Mihkel Veske, Helsinki Institute ofPhysics, University of Helsinki, Finland

Effect of chain alignment on
entanglements, diffusion andpolymer weld strength
Mark Owen Robbins, Dept. Physics
and Astronomy, Johns Hopkins Univ.,
United States of America

Intragranular bubble impact on
nuclear fuel thermomechanicalproperties
Jack Arayro, Institut deRadioprotection et de Sûreté Nuclé
aire/PSN-RES/SEMIA/LPTM, France,
France

12:15

12:30

Lunch

Lunch

12:30

October 31, Wednesday (Continued)

14:00[Final]Room 1Room 2

Room 7

Room 8

Room 9Symposium C-7
Chair : David Rodney, Institut Lumiere
Matiere, Universite Lyon 1, France

Symposium E-7
Chairs : Daisuke Matsunaka, Shinshu
Univ., Japan. Shiyu Du, Chinese
Academy of Sciences, China

Symposium F-7
Chair : Tomohiro Takaki, Kyoto
Institute of Technology, Japan

Symposiu N-3
Symposium O-7
Symposium A-7
Chair : Arthur F. Voter, Los Alamos
Chairs : Lucia Nicola, Delft University
Chair : Michael Zaiser, FAU University
National Lab, United States of America of Technology, Netherlands. Shuji
of Erlangen-Nuremberg, Germany
Ogata, Nagoya Institute of Technology,
Japan

Symposium I-7
Chairs : Nicolas Combe, CEMES
Toulouse, France. Brandon Runnels,
University of Colorado Colorado
Springs, United States of America

Symposium G-3
Chairs : Seunghwa Ryu, Korea
Advanced Institute of Science andTechnology, Korea. Keonwook Kang,
Yonsei University, Korea

Symposium H-5
Chair : Alexey Lyulin, Group Theory ofPolymers and Soft Matter, Eindhoven
University of Technology, Netherlands

InvitedPredictive simulations of crystal
plasticity: multiscale or cross-scale
Vasily V Bulatov, Lawrence Livermore
National Laboratory, United States ofAmerica

InvitedThe activation parameters for
dislocation nucleation inmolybdenum nanoparticles undercompression
Dan Mordehai, MechanicalEngineering, Technion, 32000 Haifa,
IsraelInvitedA Cosserat crystal plasticity andphase field theory for grain boundary
migration
Benoit Appolaire, Institut Jean Lamour,
Univ. de Lorraine, France

InvitedKinetics of fivefold-twinned nanowire
growthKristen Fichthorn, Penn State
University, United States of America

InvitedInsights into recrystallisation:
atomistic simulations of theproperties of grain boundaries inheavily deformed material
Chris P Race, University ofManchester, UK

InvitedSimulations on severely transient
FSI problems associated with shockcompression of matters in extreme
conditions
Jai-ick Yoh, Seoul National University,
Korea

14:15

Room 3

Room 4

MMM 2018

Room 5InvitedToward exascale atomistic
simulations of interfaces
Aiichiro Nakano, Univ. of Southern
California, United States of America

Room 6

InvitedMathematical challenges for amesoscale theory of dislocations
Thomas Hochrainer, TU Graz, Austria

Room 10
Symposium B-3
Chair : Kazuto Arakawa, Shimane
University, Japan

InvitedFormation of radiation-induced Re
and Os precipitation in W and its
effects on mechanical properties
Guang-Hong Lu, Beihang University,
China

14:00

14:15

14:30

Molecular dynamics simulations of
dislocation avalanche emissions in
FCC and BCC crystals
Javier Varillas, New Technologies
Research Centre, University of West
Bohemia in Pilsen, Czech Republic

Dislocation density-based crystal
plasticity analysis for the evolutionof atomic vacancies during plastic
slip deformation
Tetsuya Ohashi, Kitami institute oftechnology, Japan

Phase-field modeling of precipitation
growth and ripening during heattreatment conditions in Ni-basesuperalloys
Michael Fleck, Metals and Alloys,
University Bayreuth, Germany

Accelerated quantum molecular
dynamics simulations of chemistry
under extreme conditions
Romain Perriot, Los Alamos National
Laboratory, United States of America

Molecular dynamics simulation
study on the structure, role, andformation mechanism of tribofilms ofsilicon-based materials in water
Yusuke Ootani, Institute for Materials
Research, Tohoku University, Japan

Dislocation multiplication in thediscrete-continuum transition
regimeKatrin Schulz, Karlsruhe Institute ofTechnology, Germany

Continuum dislocation dynamic
based grain fragmentation Modelingfor severe plastic deformation in
FCC metals
Ali Al-Hadi I. Kobaissy, Department of
Mechanical Engineering, American
University of Beirut, Lebanon

Modeling and simulation of shockwaves in solids using branched
Hugoniots
Won-Suk Ohm, Yonsei University,
Korea

Microstructural effects in the
dynamic response of random 3D
structural polymeric foams
Axinte Ionita, Los Alamos National
Laboratory, United States of America

Elastic fields and interaction
between self-interstitial atom
defects in bcc metals.
Sergei L Dudarev, UK Atomic Energy
Authority, UK

14:30

14:45

Scrutinizing screw dislocation glide
initiation at finite temperatures in
BCC metals
Tomoaki Suzudo, Japan Atomic
Energy Agency, Japan

Structural stability of long-period
stacking ordered magnesium alloys
Daisuke Matsunaka, Dept. of
Mechanical Systems Engineering,
Shinshu Univ., Japan

Two-dimensional simulation of cyclic
phase transformation in Fe-C-Mn-Si
alloy using non-equilibrium multiphase-field model
Masahito Segawa, ITOCHU TechnoSolutions Corporation, Japan

Hydrogen diffusion in TiHx: insightsfrom PRD accelerated QMD
Ivan Novoselov, Dukhov ResearchInstitute of Automatics, Russia

Influence of tribo-film structure
generated from MoDTC at DLC/DLC
interface on friction behavior: amolecular dynamics simulation
Masahiro Saito, Institute for Materials
Research, Tohoku Univ., JapanThe fundamental instability of
dislocation transport equations
Michael Zaiser, FAU University ofErlangen-Nuremberg, Germany

Atomistic investigation oninteraction of stress-assisted grainboundary motion with crack
Mohammad Aramfard, Univ. Manitoba,
CanadaBranched Hugoniot curve ofaluminum in strong shock using
molecular dynamics
Jimin Choi, Yonsei Univ., Korea

Monte Carlo simulation predicting
generation and growth of spherulites
in thermoplastic polymer
Ryota Osawa, Dept. of MechanicalEngineering, Tohoku Univ., Japan

Molecular dynamics simulation
study of the interaction of Re withinterstitial defects in tungsten bulk
Huiqiu Deng, School of Physics andElectronics, Hunan University, China

14:45

15:00

Uranium plastic deformation: amultiscale approach
Pavel A. Pokatashkin, Dukhov
Research Institute of Automatics(VNIIA), Russia

First-principles-based prediction ofyield strength in the RhIrNiPdPtCuhigh entropy alloy
Binglun Yin, LAMMM, EPFL,
Switzerland

Prediction of the microstructure
evolution in electron beam melting
alloy 718 through phase fieldmodelling
Chamara Kumara, Department ofEngineering Science, University West,
SwedenInvitedShape fluctuation of metallic
nanoclusters: observations fromlong-timescale simulations
Rao Huang, Xiamen University, China

Shear-induced amorphization ofsilicon and diamond yields liquid-like
amorphous solids
Gianpietro Moras, Fraunhofer Institutefor Mechanics of Materials IWM,
Germany

2D continuum theory of dislocations
Istvan Groma, Eotvos Lorand
University, Hungary

InvitedEffect of grain boundary structure onits dynamic response using
molecular dynamics
Saryu Fensin, Los Alamos NationalLab, United States of America

Shear relaxation behind the shock
front in <110> molybdenum
Roman Kositski, Department of
Mechanical Engineering, Technion –Israel Institute of Technology, 32000
Haifa, Israel

Determination of mechanicalproperties of polymers from coarse
grained molecular dynamics
simulations: a few case studies
Sumit Basu, Indian Institute ofTechnology Kanpur, India

Hydrogen super-saturated layers inplasma loaded tungsten: a global
model combining density functional
theory data, thermodynamic andKinetic models
Yves Ferro, Aix-Marseille University,
France

15:00

15:15

Understanding the grain refinement
mechanism in surface mechanicalattrition treatment of Fe14Ni18Cr bymolecular dynamics simulations
Ali Rida, University of Technology ofTroyes, France

Metal-coated carbon nanotube
reinforced aluminum composites
Samaneh Nasiri, Institute for Materials
Simulation WW8, Deptartment ofMaterials Science, FriedrichAlexander University ErlangenNuernberg, Germany

Phase-field simulation ofsolidification morphology in laser
powder deposition of Fe–B alloys
Xiaoxia Li, School of Materials
Science and Engineering, Jiamusi
Univ., China

A new damage implementation forsmooth particle hydrodynamics andits application to simulating the wear
response of metals.
Alban de Vaucorbeil, Monash
University, Australia

Continuum dislocation dynamics forfinite deformation mesoscale
plasticity
Anter El-Azab, Purdue University,
United States of America

Hypervelocity shock behavior ofgraphene-metal nanocomposites via
molecular dynamics simulations
Stefano Signetti, Department of
Mechanical Engineering, Korea
Advanced Institute of Science andTechnology (KAIST), Korea

Modulating elastomer strength andtoughness with metal ligand crosslinking
Meredith Silberstein, Cornell
University, United States of America

Mobility of small vacancy andinterstitial prismatic dislocation
loops in BCC tungsten
Jan Fikar, Institute of Physics ofMaterials, Academy of Sciences of the
Czech Republic, Brno, Switzerland

15:15

15:30

Coffee Break

16:00

Coffee Break

15:30

Symposium C-8
Chair : Yinan Cui, Mechanical andAerospace Engineering Department,
University of California, Los Angeles,
United States of America

Symposium E-8
Chairs : Hao Wang, Institute of Metal
Research, CAS, China. Jun-Ping Du,
Kyoto University, Japan

Symposium F-8
Chair : Martin Diehl, Max-PlanckInstitut fuer Eisenforschung GmbH,Germany

Symposiu N-4
Chair: Laurent Karim Beland, Queen's
University, Canada

Symposium O-8
Chairs : Tianbao Ma, Tsinghua
University, China. Yang Wang,
Institute for Materials Research,
Tohoku University, Japan

Symposium A-8
Chair : Thomas Hochrainer, TU Graz,
Austria

Symposium I-8
Chair : Srikanth Patala, North Carolina
State University, United States ofAmerica

Symposium G-4
Chairs : Keonwook Kang, Yonsei
University, Korea. Byeongchan Lee,
KyungHee Univ., Korea

Symposium H-6
Chair : Alexey Lyulin, Group Theory ofPolymers and Soft Matter, Eindhoven
University of Technology, Netherlands

Symposium B-4
Chair : Gary S Was, University ofMichigan, United States of America

InvitedThermal fluctuations of dislocations
reveal the interplay between theircore energy and long-range
elasticity.
Pierre-Antoine Geslin, Mateis lab,
INSA Lyon/CNRS, France

Effect of hydrogen on the vacancy
diffusion in metals
Jun-Ping Du, Elements Strategy
Initiative for Structural Materials, Kyoto
University, Japan

InvitedFrom state parameter-based
microstructure modeling totemperature and strain ratedependent yield stress
Ernst Kozeschnik, Institute of Materials
Science and Technology, TU Wien,
Austria

InvitedMultiscale diffusion method for
simulations of long-time defectevolution with application todislocation climb
Kristopher Baker, Knolls Atomic Power
Laboratory, United States of America

Friction mechanism ofnanostructured steel in lubricant: acoarse-grained molecular dynamics
study
Yoshitaka Umeno, The University ofTokyo, Japan

InvitedPattern formation in doubly curved
thin shells
Eleni Katifori, University ofPennsylvania, United States ofAmerica

InvitedNew approaches for understanding
nanocrystalline mechanics: physicalmicrostructures, grain boundary
descriptors and deformation
mechanisms
Garritt Tucker, Colorado School ofMines, United States of America

Effect of surface and internal
defects on the mechanicalproperties of metallic glasses
Seunghwa Ryu, Dept. of MechanicalEngineering, Korea Advanced Instituteof Science and Technology, Korea

Coarse-grained molecular dynamics
simulation of filled rubber undercyclic tensile deformation
Takashi Kojima, The Yokohama
Rubber Co., Ltd.,Japan

InvitedKinetics of precipitation in Fe-Cr and
Fe-Cr-C alloys under Irradiation
Frederic Soisson, CEA Saclay, France

Weighted Voronoi tessellation for
metallic glasses by molecular
dynamics and powder packing by
discrete element method
Junyoung Park, Dept. of Mechanical
Design Engineering, Kumoh National
Institute of Technology, Korea

Modelling of influence of fatigue
damage on oxygen diffusion inrubbers
Jan Heczko, NTIS - New Technologies
for the Information Society, Faculty ofApplied Sciences, University of West
Bohemia, Czech RepublicPotential of lineal-path function as acharacterization parameter related
to material properties
Tong-Seok Han, Yonsei University,
Korea

On the modeling and calculation oftensile properties of real rubber
using molecular dynamics
simulation
Osamu Hino, TOYO TIRE&RUBBER
CO., LTD., JapanThe complex problem of theexperimental validation of atomistic
and microstructural evolution
modelsLorenzo Malerba, CIEMAT, Energy,
Environment and Technology
Research Centre, Spain

16:30

A molecular dynamics study of
dissolution of covalent adaptablenetworks in organic solvent
Yaguang Sun, Dept. of Mechanics,
Beijing Jiaotong Univ., China

Physically based prediction ofradiation hardening: application tosteels and model alloys
Ghiath Monnet, EDF - R&D, MMC,
France

16:45

A minimal micromechanical modelfor the viscoelasticity in biophysicalfilamentous networks
Erik Van der Giessen, Univ. of
Groningen, Netherlands

Oxygen diffusion in bcc Fe under the
influence of foreign atoms andvacancies
Xiaoshuang Wang, HelmholtzZentrum Dresden-Rossendorf (HZDR),
Germany

17:00

16:15

Promotional effects of anisotropic
strain on vacancy mobility intungsten: the independence on thesign of strain
Zhong Zhu Li, Department of Physics,
Beihang University, China

Coarse-grained molecular dynamic
simulation on the wear mechanismof polymer brush with different chain
topologies
Zhongmin Liu, nstitute for Material
Research,Tohoku Univ., Japan

16:30

Tension of fluctuating dislocation
lines
Max Boleininger, Culham Centre for
Fusion Energy, UK

Ab initio investigation on thestacking fault energy and the c/a
ratio in hexagonal metals and alloys
Gang Zhou, Institute of Metal
Research, Chinese Academy of
Sciences, China

Modelling of grain boundary
segregation and precipitation in
multi-component Al alloys subjected
to heat treatment
Dongdong Zhao, Norwegian
University of Science and Technology(NTNU), 7491, Trondheim, Norway

Accelerated quantum molecular
dynamics
Enrique Martinez Saez, Material
Science and Technology Division,
MST-8,Los Alamos National
Laboratory, Los Alamos, 87545 NM,
USA, United States of America

Molecular dynamics simulation
study on friction of bottlebrushpolymer with a cationic anchor blockadsorbed on substrate
Shuichi Uehara, Institute for Materials
Research, Tohoku Univ., Japan

Phase-field model for microstructurechange in L10 type ordering withlattice distortion
Ryuichiro Oguma, Fukuoka Univ.,Japan

Grain boundary sliding: the best
supporting role in ductile localization
Alexandre Dimanov, LMS, CNRSUMR7649, Ecole Polytechnique,France

16:45

Stress-dependent activation
parameters for cross-slip in FCC
metalsAlon Malka-Markovitz, Technion—
Israel Institute of Technology, Israel

Role of vacancies and grainboundaries of 2D materials for thecatalytic ammonia synthesis
Qinye Li, Monash University, Australia

Modeling the microstructure andelectrical conductivity evolution
during aging of Al-Mg-Si alloys
Yijiang Xu, Norwegian University of
Science and Technology, Norway

On the effect of hydrogen on
vacancy diffusion
Sebastian Echeverri Restrepo,
Department of Metallic Materials &Ceramics, SKF, Netherlands

Temperature dependent dynamics
simulation of traction fluid bymolecular dynamics method
Eiji Tomiyama, Research Organization
for Information Science andTechnology, Japan

Coupling multi-component phase fieldmodels for oxide systems tothermodynamic databases – breaking
the curse of dimensionality
Inge Bellemans, Department of Materials,
Textiles and Chemical Engineering, Ghent
University, Belgium

Polycrystal plasticity withanisotropic grain boundary energy
described on the five-dimensional
grain boundary space
Nikhil Chandra Admal, University ofCalifornia Los Angeles, United Statesof America

17:00

The influence of precipitate size andshape on the strengthening andhardening rate as observed within
metallic alloys
Benjamin Szajewski, Army ResearchLaboratory, United States of America

First-principles Investigation on thestability and oxygen adsorption
behavior of a Ti2AlNb/TiAl interface
Yue Li, School of Materials Scienceand Engineering, Harbin Institute ofTechnology at Weihai, China

Thermo-kinetic modeling of longterm precipitate evolution in heatresistant alloys
Jae-Hyeok Shim, Korea Institute of
Science and Technology, Korea

17:15

Molecular dynamics simulations of
dislocation dynamics
Guy Makov, Ben-Gurion University of
the Negev, Israel

DFT predictions of hydrogen storage
properties of Mg7TiX2 (X= F, O, S, P
and Cl)Yuying Chen, School of Materials
Science and Engineering, Harbin
Institute of Technology at Weihai,
China

Simultaneous transformation
kinetics model for additive
manufacturing
Narendran Raghavan, Oak Ridge
National Laboratory, United States ofAmerica

17:30
17:45
20:00

Break
Poster session 2 - Wine & cheese party

InvitedA sharp phase field method
Alphonse Finel, Laboratoire d'Etude
des Microstructures, CNRS, ONERA,
France

16:00

16:15

17:15

Break
Poster session 2 - Wine & cheese party

17:30
17:45
20:00

November 1, Thursday
Room 1[Final]Room 2

Room 3

Room 4

MMM 2018

Room 5

Room 6

Room 7

Room 8

Room 9

Room 10

08:00

Registration

Registration

08:00

08:30

Plenary (Room 1, Chair : Dongsheng Xu, IMR-CAS, China)
Property optimisation of titanium alloys based on phase stability evaluation and microstructure design
Rui Yang, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

Plenary (Room 1, Chair : Dongsheng Xu, IMR-CAS, China)
Property optimisation of titanium alloys based on phase stability evaluation and microstructure design
Rui Yang, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

08:30

09:20

Coffee BreakCoffee Break

09:20

Symposium C-9
Chair : Vasily Bulatov, Physical andLife Sciences Directorate, Lawrence
Livermore National Laboratory, UnitedStates of America

Symposium E-9
Chairs : Andrej Ostapovec, Institute ofPhysics of Materials ASCR, Czech
Republic. Yujie Wei, Chinese
Academy of Sciences, China

Symposium F-9
Chair: Ernst Kozeschnik, Institute ofMaterials Science and Technology, TU
Wien, Austria

Symposium G-5
Chairs : Keonwook Kang, Yonsei
University, Korea. Akiyuki Takahashi,Tokyo University of Science, Japan

Symposium O-9
Chairs : Yusuke Ootani, Tohoku
University, Japan. Shuichi Uehara,
Tohoku University, Japan

Symposium A-9
Chair : Eliot Fried, Okinawa Institute of
Science and Technology, Japan

Symposium I-9
Chairs : Yuri Mishin, George Mason
University, United States of America.
Yang Xiang, Hong Kong University of
Science and Technology, Hong Kong

Symposium D-1
Chairs : Daniel Urban, Fraunhofer
IWM, Germany

Symposium H-7
Chair : Patrick R. Onck, Univ. of
Groningen, Netherlands

Symposium B-5
Chair : Jean-Paul Crocombette, CEA,
Univ. Paris-Saclay, France

InvitedInterstitial shuffling mechanism forsolute-induced embrittlement oftitanium
Daryl C. Chrzan, Department ofMaterials Science and Engineering,
University of California, Berkeley,
United States of America

InvitedThe motion of a single dislocationfrom molecular dynamics
simulations and its physicalinterpretation
Yujie Wei, Chinese Academy of
Sciences, China

Invited
Programmable materials - tuning
effective materials responsePeter Gumbsch, Fraunhofer IWM,
Germany

Invited
Metallic materials under extreme
pressure: interplay of plasticity andphase transitions
Nina Gunkelmann, Clausthal
University of Technology, Germany

Invited
Combined experimental andcomputational study on the
superlubricity mechanism of 2D
materials at the microscale
Tianbao Ma, Tsinghua University,
ChinaGroup-theoretical construction for
constitutive equation of the firststrain gradient elasticity
Ryuichi Tarumi, Graduate School ofEngineering Science, Osaka Univ.,
Japan

InvitedGrain Boundary Microstates Under
Irradiation: A Moment in Time?
Mitra L Taheri, Drexel University,
Department of Materials Science &Engineering, United States of America

InvitedData-driven discovery of newmaterials
Isao Tanaka, Dept. Materials Scienceand Engineering, Kyoto Univ. , Japan

InvitedComputational modeling approachfor the rational design of DNA
nanostructures
Do-Nyun Kim, Department of
Mechanical and Aerospace
Engineering, Seoul National
University, Korea

He impurities in boron carbide :structure, kinetics, and Raman
signatures
Guido Roma, CEA, Univ. Paris-Saclay,
France

10:15

Screw dislocation mediated solution
strengthening of substitutional α-Ti
alloys - first principles investigation
Piotr Kwasniak, Warsaw University ofTechnology, Poland

Atomistic study on the superelasticity of single crystal bulk NiTi
shape memory alloy under adiabatic
condition
Bing Wang, School of Mechanics andEngineering, Southwest Jiaotong
University, China

Equilibrium crystal shape of GaAs
by ab-initio thermodynamics
In Won Yeu, Center for Electronic
Materials, Korea Institute of Scienceand Technology, Korea

Dislocation dynamics modeling of
fracture behavior with considering
dislocation shielding effectAkiyuki Takahashi, Tokyo University of
Science, Japan

Quantum chemistry vs. rheology of
FTMP-based seamless descriptionsome EMIM-based ionic liquidsof deformation-fracture transitions
Andras Vernes, AC2T research GmbH, Tadashi Hasebe, Kobe Univ., Japan
Viktor-Kaplan-Str. 2/C, 2700 Wiener
Neustadt, Austria

The role of grain boundaries underlong-time radiation
Jing Luo, Dalian University ofTechnology, China

Quantitative multiscale modelling of
bionano interface
Vladimir Lobaskin, School of Physics,
University College Dublin, Ireland

Irradiation damage in nuclear
graphite at the atomic scale
Alain Chartier, DEN, Service de laCorrosion et du Comportement desMateriaux dans leur Environment,
CEA Saclay, France

10:15

10:30

Microstructural effects on strain ratesensitivity in dual-phase titanium
alloysSana Waheed, Dept. of MechanicalEngineering, Imperial College
London, UK

Atomistic modelling of fracture with
non-linear elastic boundary
conditions
Punit Patel, University of Warwick, UK

Elastic field of lattice defects in lowdimensional nano-carbon materials
Xiao-Wen LEI, Dept. of MechanicalEngineering, Univ. of Fukui,Japan

Dynamic behaviors of dislocations
and grain boundaries induced byphonon scattering in nanoscale
Soon Kim, Dept. of MechanicalEngineering, UNIST, Korea

Lubrication with a refrigerant : achallenge made possible thanks to
fluid/surface chemistry
Nicolas Fillot, Univ Lyon, INSA-Lyon, ,CNRS UMR5259, LaMCoS, F-69621
Villeurbanne, France

InvitedQuantifying point defect fluxes tointerfaces and the role of interface
structure
Shen J Dillon, University of Illinois,
United States of America

Multiscale modelling of intrinsicallydisordered proteins
Patrick R. Onck, University ofGroningen, Netherlands

Using computational modeling tounderstand radiation damage tolerance
in complex oxides both from thebottom-up and the top-downBlas Pedro Uberuaga, Los Alamos National
Laboratory, United States of America

10:30

10:45

Understanding thermal alleviation incold dwell fatigue in titanium alloys
using crystal plasticity model
Zebang Zheng, Dept. of Materials,
Imperial College London, UK

Atomistic simulation of thedeformation and crack nucleation
mechanisms in titanium alloys
Dongsheng Xu, Institute of Metal
Research, Chinese Academy of
Sciences, China

Investigation on 1/2<11-1>{112} and1/2<11-1>{123} mixed dislocations in
BCC iron by classical molecular
dynamics
Tomohisa Kumagai, Central ResearchInstitute of Electric Power Industory,Japan

Meso-scale SPH simulation for
friction and wear between elasticplastic solids with various asperities
Natsuko Nakagawa Sugimura, Dept.
of Mechanical Engineering, Tokyo City
Univ., Japan

Tracing the interplay of polymer
topology and hydrodynamics
Lisa B. Weiss, University of Vienna,
Austria

Development of defect mechanicsbased multi-scale simulation
techniques for reliability study of highperformance electronic devices inradiation environments
Yukeun Eugene Pak, Advanced Institutes
Convergence Technology, Korea

10:45

11:00

Break
Symposium C-10
Chair : Tomohito Tsuru, Japan Atomic
Energy Agency, Japan

Symposium I-10
Symposium D-2
Chair : Saryu Fensin, Los Alamos
Chairs : Tilmann Hickel, MPIE,
National Lab, United States of America Germany

Symposium H-8
Chair : Patrick R. Onck, Univ. of
Groningen, Netherlands

Symposium B-6
Chair : Jaime Marian, University ofCalifornia Los Angeles, United Statesof America

Invited
Structure and mobility of dissociatedcacancies at twist grain boundaries
and screw dislocations in ioniccompounds
Blas Pedro Uberuaga, Los Alamos
National Laboratory, United States ofAmerica

InvitedUsing machine-learning to create
predictive material property models
Chris Wolverton, Northwestern
University, United States of America

InvitedModeling and simulation of DNA
foldback intercoil structure
Moon Ki Kim, School of MechanicalEngineering, Sungkyunkwan
University, Korea

InvitedIon irradiation as a surrogate forreactor irradiation: the expected andthe surprises
Gary S Was, University of Michigan,
United States of America

InvitedReverse engineering the kinetics ofgrain growth
Carl Krill, Institute of Micro andNanomaterials, Ulm University,
Germany

Designing mesoscale structures of
Li-ion battery electrode using FIBSEM image via machine learning
Yoichi Takagishi, Kobelco ResearchInstitute Inc., Japan

DNA-particle vitrimer systems
Francesco Sciortino, Sapienza
Universita' di Roma, Italy

Dose effect on the irradiationinduced loop density and Burgers
vector in ion-irradiatedferritic/martensitic steel HT9 throughin-situ TEM
Djamel Kaoumi, North Carolina State
University, United States of America

11:45

Stability engineering of halide
perovskite via machine learning
Wan-Jian YIN, Soochow University,
China

Relation between macroscopic flows
in a contraction-expansion channeland dynamics of well-entangled
polymer chains
Takeshi Sato, Dept. of Chemical
Engineering, Kyoto Univ., Japan

Novel deformation mechanism ofhelium irradiated copper
Weizhong Han, Xi'an Jiaotong
University, China

12:00

Systematic evaluation of ionization
potentials of divalent cation binaryoxidesYoyo Hinuma, Center for Frontier
Science, Chiba Univ., Japan

Origin of large scale spatialorganization of DNA-polymer inbacterial chromosomes
Apratim Chatterji, IISER-Pune, India
411008,India

Isotope effect on quantum diffusionof interstitial hydrogen in facecentered cubic metals
Hajime Kimizuka, Osaka University,
Japan

12:15

09:45

10:00

Physically based strain gradientplasticity model for length scaledependent yield strengthPeter Gudmundson, Department of
Solid Mechanics, KTH Royal Instituteof Technology, Sweden

On the crucial role played byinstantaneous and hidden multifieldfeatures of lattice dynamics in theirnonlocal pseudocontinuum modeling
Miguel Charlotte, University of Toulouse,
Institute Clement Ader, CNRS -- UMR 5312
INSA/UPS/ISAE-SupAero/Mines Albi,
FranceData-driven materials design in anindustrial environment
Thomas Eckl, Robert Bosch GmbH,Germany

Break
Symposium A-10
Chair : Steve Fitzgerald, University ofLeeds, UK

Symposium E-10
Chairs : Irene Beyerlein, University ofCalifornia at Santa Barbara, USA.
Dongsheng Xu, Institute of Metal
Research, CAS, China

Symposium F-10
Chair : Ricardo Lebensohn, Los
Alamos National Laboratory, UnitedStates of America

Symposium G-6
Chairs : Akiyuki Takahashi, Tokyo
University of Science, Japan.
Keonwook Kang, Yonsei University,
Korea

Symposium K-1
Chairs : Momoji Kubo, Institute forMaterials Research, Tohoku
University, Japan. Tomoaki Niiyama,Kanazawa Univ., Japan

InvitedFirst principles calculations of
dislocations in model engineering
alloys (Ni, Ni3Al, hcp-Ti, and arefractory metal BCC-HEA)
Christopher Woodward, Air Force
Research Laboratory, United States ofAmerica

Study of atomic trajectories during
twinning transformation inmagnesium
Andrej Ostapovec, Institute of Physics
of Materials ASCR, Czech Republic

InvitedData analytics for mining processstructure-property linkages forhierarchical materials
Surya Raju Kalidindi, Georgia Tech,
United States of America

Repulsive correction in Tersoff
potential for irradiated Si
Youhwan Jo, Kyung Hee University,
Korea

Supercomputer post-K project“Challenge of basic science –exploring extremes through multiphysics and multi-scale simulations”
Momoji Kubo, Tohoku Univ., Japan

Interdiffusion and atomic mobilitiesin fcc Ag-Mg, Ag-Mn and Ag-Mg-Mn
alloy
Qianhui Min, Powder Metallurgy
Research Institute,Central South
University, China

Phase-field modeling of
microstructural evolution of Fe-Cr-Al
systemKunok Chang, Kyung Hee Univ.,
Kyung Hee Univ., Korea

Stacking and multilayered nature ofmartensite in copper based shapememory alloys
Osman Adiguzel, Firat University ,Turkey11:45

Hybrid QM/MM study of dislocation
glide in tungsten in the presence ofplasma components
Petr Grigorev, Warwick Centre forPredictive Modelling, UK

Atomistically informed mesoscalemodeling of fracture
Hamad ul Hassan, ICAMS, RuhrUniversität Bochum, Germany

Maximization of strengthening effectof microscopic morphology in duplex
elastoplastic solids
Ikumu Watanabe, National Institute forMaterials Science, Japan

Dissolution kinetics of ejecta inhydrogen at megabar pressure
Arslan B. Mazitov, Dukhov ResearchInstitute of Automatics (VNIIA),
Moscow, Russian Federation, Russia

Invited
Universal avalanche statistics
across 16 decades in length: fromnanocrystals (and neurons) toearthquakes and stars?
Karin Dahmen, University of Illinois at
Urbana Champaign, United States ofAmerica

12:00

First-principles calculations ofdeformation twins in hexagonaltitanium alloys
Daisuke Matsunaka, Dept. of
Mechanical Engineering, Shinshu
Univ., Japan

Lattice distortion effect on cross-slip
in high entropy alloys and LennardJones systems for face-centeredcubic
Chao-Chun Yen, National Tsing Hua
University, Taiwan

Assessment of formability limit
diagram prediction by crystal
plasticity finite element method
Duancheng Ma,
Leichtmetallkompetenzzentrum
Ranshofen GmbH, Austria

MD simulation study of displacement Predicting avalanches and failure:damage in bulk wurtzite GaN bywood and paper
proton irradiation,
Mikko Alava, Aalto University, Finland
Sang Hyuk Yoo, Dept. of MechanicalEngineering, Yonsei Univ., Korea

Accelerating stochastic simulations
with path integrals
Steve Fitzgerald, University of Leeds,
UK

Atomic structure of gamma/alpha2
interface and its influence on plastic
deformation of lamellar TiAl alloys
Hao Wang, Institute of Metal
Research, CAS, China

Analysis of gradient microstructuresusing crystal plasticity
Balaji Selvarajou, IHPC, Singapore,
Singapore

11:15

11:30

12:15

12:30

Lunch

Understanding nanocontact
plasticity through massive MD
simulations
Jorge Alcala, Universidad Politecnica
de Catalunya, Spain

InvitedMachine learning and materials
discovery
Gus Hart, Brigham Young University,
United States of America

Mesoscale understanding of ionic
conduction in yttria stabilized
zirconia
Abhijit Chatterjee, Dept. of Chemical
Engineering, Indian Institute ofTechnology Bombay, India

System-spanning shear avalanches
induced by thermal structural
relaxation in metallic glasses
Tomoaki Niiyama, College of Scienceand Engineering, Kanazawa Univ.,
Japan
Lunch

09:45

10:00

11:00

11:15

11:30

12:30

November 1, Thursday (Continued)

14:00[Final]Room 1Room 2

Room 7

Room 8

Room 9Symposium C-11
Chair : Nikhil Chandra Admal,
University of California Los Angeles,
United States of America

Symposium E-11
Chairs : Xiaoyu Yang, Computer
network information center, CAS,
China. Denise Reimann, ICAMS,
Ruhr-Universität Bochum, Germany

Symposium F-11
Chair : Peter Gumbsch, Fraunhofer
IWM, Germany

Symposium N-5
Chair : Jutta Rogal, ICAMS Ruhr
University Bochum, Germany

Symposium K-2
Chairs : Ferenc Kun, University of
Debrecen, Hungary. Ian Main,
University of Edinburgh, UK

Symposium I-11
Chairs : Bob Svendsen, RWTH
Aachen University, Germany. Jeremy
K Mason, University of California,
Davis, United States of America

Symposium D-3
Chairs : Daryl Chrzan, UC Berkeley,USA

Symposium H-9
Chair : Kees Storm, Eindhoven
University of Technology, Netherlands

Symposium B-7
Chair : Marjorie Bertolus,
CEA/DEN/DEC, Centre CEA de
Cadarache, France

InvitedA multi-scale dislocation language data mining, statistical analysis, andsteps towards a community-driven
data base
Stefan Sandfeld, TU Bergakademie
Freiberg, Germany

InvitedThermodynamically consistent
directional distortional hardening of
wrought Mg alloys: experimental
investigation and constitutive
modeling
Baodong Shi, NECSR, School of
Mechanical Engineering, Yanshan
Univ., China

InvitedMesoscale plasticity models ofpolycrystalline materials for efficientcomputation of
microstructure/property
relationships
Ricardo Lebensohn, Los Alamos
National Laboratory, United States ofAmerica

InvitedUnderstanding the impact ofextended defects on the behaviourof C atoms: a multi techniqueapproach
Christophe Domain, EDF, France

InvitedPredictability of catastrophic failurein porous media
Ian Main, University of Edinburgh, UK

InvitedRecent advances in the full-fieldmodeling of microstructural
evolutions using a finite-elementlevel set integrated framework
Daniel Pino Munoz, Mines ParisTech /PSL Research University, France

InvitedFinding the needle in the haystack:materials discovery through highthroughput ab initio computing anddata mining
Geoffroy Hautier, Universite catholiquede Louvain, Belgium

InvitedMicromechanics and instabilities insoft composite materials
Stephan Rudykh, University of
Wisconsin - Madison, United States ofAmerica

InvitedThermal properties of fluorite-type
metal dioxides: CeO2, ThO2, UO2,
NpO2, PuO2 and AmO2
Masato Kato, Japan Atomic Energy
Agency, Japan

14:15

Room 3

Room 4

MMM 2018

Room 5

Room 6

Room 10

14:00

14:15

14:30

The effect of dislocation characteron dislocation line tension in bcc
tungsten and its impact on kink-pairenthalpy
David Cereceda, Dept. of MechanicalEngineering, Villanova University,
United States of America

A computational infrastructure formultiscale materials simulation
Xiaoyu Yang, Computer network
information center of the Chinese
Academy of Sciences, China

Development of a new consistent
discrete Green operator for FFTbased methods to solve
heterogeneous problems witheigenstrains
Komlavi Senyo Eloh, University of
Lorraine, France

Localised on-the-fly kinetic Monte
Carlo
Johannes Bulin, Fraunhofer-Institut
SCAI, Germany

Deciphering the dynamics ofprecursors to failure in quasi-brittle
solids: an inspiration forunderstanding the statistics ofearthquakes ?
Laurent Ponson, Institut Jean le Rondd'Alembert, CNRS - Sorbonne University,
Paris, France

14:45

Atomistic modeling of thermally
activated plasticity in UO2Jean-Paul Crocombette, CEA Saclay,
SRMP, France

Using machine learning methods tohomogenize damage from micro- tomacroscale
Alexander Hartmaier, ICAMS, RuhrUniversität Bochum, Germany

Efficient FFT-based homogenisation
without linear reference medium
Till Junge, EPFL, Mech. Engineering,Multiscale Mechanics Modeling,
Switzerland

A preconditioning scheme forminimum energy path finding
methods
Stela Makri, University of Warwick, UK

Avalanche precursors and fracture
strength in the limit of high disorder
Ferenc Kun, Department of Theoretical
Physics, University of Debrecen,
Hungary

15:00

FTMP-based simulations andevaluation of geometricallynecessary boundaries (GNBs) of
dislocation
Shiro Ihara, Dept. of MechanicalEngineering, Kobe Univ., Japan

Graph theory analysis of rich fiberscale data yields very fast
simulations of damage evolution incomposites
Brian N Cox, Arachne consulting,United States of America

Multiscale modelling of the effective
viscoplastic behavior of constituents ofthe mantle transition zone (Mg2SiO 4
wadsleyite and ringwoodite): bridging
atomic and polycrystal scales
Patrick Cordier, Unité Matériaux etTransformations, CNRS / Univ. Lille, Lille,
FranceJump statistics of epicenters inthermally induced cracking of fiber
bundlesNaoki Yoshioka, RIKEN Center for
Computational Science, Japan

15:15

Improved phase field model ofdislocation intersections
Songlin Zheng, China Academy ofEngineering Physics, China

A deep learning-based constitutive
model for finite element analysis
Angelo Simone, University of Padova,
Italy

Scalable and directionally-sensitive
three-dimensional quantifying oforientation and dislocation density
gradients in crystal plasticity
computer simulations
Markus Kuehbach, Max-Planck-Institut
fur Eisenforschung GmbH, Germany

InvitedTemperature programmed
molecular dynamics - accessing
rare events using a combination offinite time sampling and bias
potentials
Abhijit Chatterjee, Dept. of Chemical
Engineering, Indian Institute ofTechnology Bombay, India

15:30

Coffee BreakInvited
The effect of strong anisotropic grainboundary energy and mobility on
microstructure formation andevolution: mesoscale modeling andsimulation
Brandon Runnels, University ofColorado Colorado Springs, UnitedStates of America

High-entropy alloys investigation
using machine-learned potentials
Tatiana Kostiuchenko, Dept. ofMaterial Science and Engeneering ,Skolkovo Institute of Science andTechnology, Moscow, Russia

Deformation analysis of UV curing
3d printed materials by combined
molecular dynamics-finite element
methodGunjin Yun, Seoul National University,
Korea

SCIANTIX: a new inert gas behaviour
module ready for use
Davide Pizzocri, Politecnico di Milano,
Italy

14:30

Stability evaluation of high-entropy
alloys via accurate on-lattice model
Evgenii Meshkov, All-Russian
Research Institute of Automatics(VNIIA), Russia

Modelling and 3D printing Kelvin cell
acoustic metamaterial
Huina Mao, Dept. of Aeronautical and
Vehicle Engineering, KTH RoyalInstitute of Technology, Sweden

Modeling swelling in U3Si2 nuclear
fuel using a multi-scalecomputational approach
Larry Aagesen, Idaho National
Laboratory, United States of America

14:45

InvitedA machine learning exploration ofgrain boundary mobility
mechanisms
Srikanth Patala, North Carolina State
University, United States of America

Atomistically informed atomic
mobility databases for continuum
diffusion simulations
Katrin Abrahams, Scalebridging
Thermodynamic and Kinetic
Simulation (ICAMS), Ruhr-University
Bochum, Germany

Theoretical approach for EUV resist
fabrication: DFT-MD-FDM study
Muyoung Kim, Divison of Multiscale
Mechanical Design, School of
Mechanical and Aerospace
Engineering, Seoul National
University, Korea

InvitedWhy multiscale modeling of nuclear
fuel is absolutely essential and why
it is so challenging
Michael R Tonks, University of Florida,
United States of America

15:00

Time dependent fracture underunloading in a fiber bundle model
Reka Korei, Department of Theoretical
Physics, University of Debrecen,
Hungary

The european materials modellingcouncil: standardization,interoperability and data
management tools for materials
modelling
Luca Bergamasco, Politecnico di
Torino, Italy

15:15

Coffee Break

15:30

Symposium C-12
Chair : Irene Beyerlein, University ofCalifornia at Santa Barbara, UnitedStates of America

Symposium E-12
Chairs : Baodong Shi, NECSR, Schoolof Mechanical Engineering, Yanshan
Univ., China. Ligang Zhang, Central
South University, China

Symposium F-12
Chair : Yasushi Shibuta, The
University of Tokyo, Japan

Symposium N-6
Chair : Chad W Sinclair, Dept. ofMaterials Engineering, University of
British Columbia, Canada

Symposium K-3
Chairs : Takahiro Hatano, University ofTokyo, Japan. Akio Nakahara, Nihon
Univ., Japan

Symposium I-12
Chairs : Blas Pedro Uberuaga, Los
Alamos National Laboratory, UnitedStates of America. Chris P Race,
University of Manchester, UK

Symposium D-4
Chairs : Minoru Otani, AIST, Japan

Symposium H-10
Chair : Kees Storm, Eindhoven
University of Technology, Netherlands

Symposium B-8
Chair : Guang-Hong Lu, Beihang
University, China

16:00

Modeling the interaction between
martensitic phase transformations
and dislocation dynamics
Rachel Derby, TU Bergakademie
Freiberg, Germany

Diffusivities and atomic mobilities in
bcc Ti-Mo-Nb-Ta-Zr alloys
Weimin Bai, School of Materials
Science and Engineering, Central
South Univ., China

InvitedMicrostructure formation in largescale molecular dynamics
simulation
Yasushi Shibuta, The University ofTokyo, Japan

InvitedModelling metals, alloys and cement
paste across length and time scales
Laurent Karim Beland, Queen's
University, Canada

InvitedFormation and shrinkage of grainboundary loops in two-dimensional
colloidal crystals
Roel Dullens, University of Oxford, UK

Invited
Exploration of large ab initio data
spaces to design structural
materials with superior mechanicalproperties
Joerg Neugebauer, Max-PlanckInstitut fuer Eisenforschung, Germany

InvitedIn silico design of self-assembly
nanostructured polymer systems
by multiscale molecular modelling
Maurizio Fermeglia, University ofTrieste, Italy

Kinetic Monte Carlo study oftungsten fuzz formation under low
energy helium irradiation
Zhangcan Yang, School of Energy andPower Engineering, Huazhong
University of Science and Technology,
China

16:00

16:15

The effect of microscopic slip
deformation on the yield stress indispersion hardened alloys analyzed
by using crystal plasticity FEM
Yelm Okuyama, Dept. of Materials
Science and Engineering, Kyushu
University, Japan

Design of Ti-alloy by integrating highthroughput experiments andcalculations
Ligang Zhang, Central South
University, China

InvitedCreep of strongly disorderedmaterials: plasticity, damage andapproach to failure
Michael Zaiser, Inst,. of Materials
Simulation, Dept of Materials Science,
FAU University of ErlangenNuremberg, Germany

Constrained thermodynamic model for
multi-component alloys underirradiation: a matrix formulation fromfirst-principles Hamiltonian
Duc Nguyen-Manh, Materials Science andScientific Computing Department, Culham
Centre for Fusion Energy, UKAEA, UK

16:15

16:30

Deformation behaviour for twophase composites under large
deformations using
micromechanical analysis
Srihari Dodla, Madanapalle Institute ofTechnology (MITS) Madanapalle,
India

Simulation of plasticity in amorphoussolidsShingo Urata, Innovative Technology
Research Center, Asahi Glass Co., Ltd(AGC)., Japan

Directed assembly of structured
nanoparticles through rapid
micromixing
Arash Nikoubashman, Johannes
Gutenberg University of Mainz,
Germany

BCA-MD-KMC hybrid simulation forlong time helium plasma irradiationinducing fuzzy nanostructure on
tungstenAtsushi M Ito, National Institute for
Fusion Science, National Institutes of
Natural Sciences, Japan

Creep rupture and Omori-Utsu law:fiber bundle model approach
Takahiro Hatano, University of Tokyo,
Japan

Growth and characterization of twodimensional poly(quasi)crystals
Petri Hirvonen, Dept. of Applied
Physics, Aalto Univ., Finland

Toward a machine learning aided
interatomic potential for multielement alloys: application to binary
compounds
Doyl Dickel, Mississippi State
University, United States of America

Dynamical properties ofsuspensions of star blockcopolymers in shear flow.
Diego Felipe Jaramillo - Cano, Facultyof Physics, University of Vienna,
Austria

Kinetic Monte-Carlo simulations ofradiation damage in W(Re,Os) alloys
Matthew James Lloyd, Department ofMaterials, University of Oxford, UK

16:30

16:45

Dislocation dynamics simulation of
FCC single crystals in high strain
rate deformation
Ronan Madec, CEA, DAM, DIF, France

Computational generation of theyield surfaces using stress basedloading
Mayank Chouksey, Indian Institute ofTechnology, Kanpur, India

Various interfaces related totwinning in hexagonal metals
Vaclav Paidar, Institute of Physics AS
CR Prague, Czech Republic

Atomistic modelling of pipe diffusion: Temperature dependent shear
a direct comparison of MD, KMC,
friction in metallic glass
aKMC and DMD
Akio Ishii, Osaka Univ., Japan
Erik Bitzek, FAU Erlangen-Nuernberg,
Germany

A parallel algorithm for highresolution 3D phase field simulationsof polycrystalline solidification
Pavel Strachota, Czech Technical
University in Prague, Czech Republic

Machine learning potentials formodeling iradiation defects in ironand tungsten
Alexandra Goryaeva, DEN-Service deRecherches de Métallurgie Physique,
CEA, Université Paris-Saclay, 91191
Gif-sur-Yvette, France

Heterogeneous flow and internal
friction in amorphous carbon
Richard Jana, Albert Ludwigs
Universitaet Freiburg, Germany

Modeling Re-precipitate hardening in
neutron irradiated W and W-Re
alloys: from point defects tomacroscopic hardening
Jaime Marian, University of California
Los Angeles, United States of America

16:45

17:00

Comparison of two methods tocross-slip modeling by means ofmathematical theory of moving
curves
Miroslav Kolar, Czech Technical
University in Prague, Czech Republic

Multiscale mean-field modelling of
mechanochemical processes inheterogeneous materials for energy
storageMikhail Poluektov, International Institute for
Nanocomposites Manufacturing, WMG,
University of Warwick, UK

Strategies for optimal constructionof Markov chain representations ofatomistic dynamics
Danny Perez, Los Alamos National
Laboratory, United States of America

Mechanism of controlled crack
formation induced by memory effectof clay paste
Akio Nakahara, Nihon Univ., Japan

Properties of β/ω phase interfaces in
Ti and their implications onmechanical properties and ωmorphology
Shuo Cao, Institute of Metal Research,
Chinese Academy of Science, China

Effect of friction and ductility on
relaxation dynamics and mechanicalmemory of crumpled materials
Mehdi Habibi, Wageningen University,
Netherlands

Increasing the thermal conductivityof polymer nanocomposites filledwith carbon nanotubes via molecular
dynamics simulation
Yangyang Gao, Beijing University ofChemical Technology, China

InvitedIn-situ TEM of formation processesof defects in tungsten underirradiation: comparison between
electron and self-ion irradiations
Kazuto Arakawa, Shimane University,
Japan

17:00

Impact of local symmetry breaking
on the physical properties oftetrahedral liquids
Rui Shi, University of Tokyo, Japan

Simulating the collective diffusion
mechanism of amorphous solids at
experimentally relevant time scales
Yunjiang Wang, Institute of Mechanics,
Chinese Academy of Sciences, China

Effects of shockwave-induced
nanobubble collapse on precision
polishing: molecular dynamics study
Yoshimasa Aoyama, Dept. of Materials
Science, Tohoku Univ., Japan

Big-data insights into solute-GB
segregation
Liam Huber, MPIE, Germany

Thermal transport in polymer-based
nanocomposite materials acrossmultiple scales
Matteo Fasano, Energy Department,
Politecnico di Torino, Italy

17:15

19:00
21:00

BanquetTaiko-En

BanquetTaiko-En

17:15

19:00
21:00

November 2, Friday[Final]Room 1Room 2

Room 3

Room 4

MMM 2018

Room 11

Room 6

Room 7

Room 8

Room 9

Room 10

08:00

Registration

Registration

08:00

08:30

Plenary (Room 1, Chair : Karin Dahmen, University of Illinois at Urbana Champaign, USA)
Integrated earthquake simulation enhanced with high performance computing
Muneo Hori, Earthquake Research Institute, The University of Tokyo, Japan

Plenary (Room 1, Chair : Karin Dahmen, University of Illinois at Urbana Champaign, USA)
Integrated earthquake simulation enhanced with high performance computing
Muneo Hori, Earthquake Research Institute, The University of Tokyo, Japan

08:30

09:20

Coffee Break

09:45

Coffee Break

09:20

Symposium C-13
Chair : Jaafar A. El-Awady, Johns
Hopkins University, United States ofAmerica

Symposium E-13
Chairs : Erik Bitzek, FAU ErlangenNuernberg, Germany. Kisaragi
Yashiro, Gifu University, Japan

Symposium F-13
Chair : Takayuki Aoki, Tokyo Instituteof Technology, Japan

Symposium N-7
Chair : Shotaro Hara, Dept. of
Mechanical Engineering, Chiba
Institute of Technology, Japan

Symposium K-4
Chairs : Tetsuo Mohri, IMR, Tohoku
University, Japan. Akihiro Nakatani,
Dept. of Adaptive Machine Systems,
Osaka Univ., Japan

Symposium D-5
Chairs : Jörg Neugebauer, MPIE,
Germany

Symposium H-11
Chair : Erik Van der Giessen,
University of Groningen, Netherlands

Symposium B-9
Chair : Michael Tonks, University of
Florida, United States of America

InvitedMesoscopic studies of slip andtwinning processes in hcp
polycrystalline materials
Irene Beyerlein, University ofCalifornia at Santa Barbara, UnitedStates of America

Invited3D aspects of fracture in crack –obstacle interactions and effects ofcrack front curvature
Erik Bitzek, FAU Erlangen-Nuernberg,
Germany

InvitedAdvanced analysis tools foratomistic microstructure modeling
Alexander Stukowski, Dept. ofMaterials Science, Darmstadt
University of Technology, Germany

InvitedBridging time scales withvariationally enhanced sampling
Omar Valsson, Max Planck Institute for
Polymer Research, Germany

InvitedDisclination dipole model of kinkdeformation in layered solid
Akihiro Nakatani, Dept. of Adaptive
Machine Systems, Osaka Univ., Japan

InvitedComputational exploration of strong
permanent magnet compounds
Takashi Miyake, CD-FMat, AIST,Japan

A hierarchical multiscale
simulations approach for modeling
failure in polymer matrix composites
Jaafar A. El-Awady, Johns Hopkins
University, United States of America

Ab initio modeling of self-interstitialand vacancy migration in zirconium
Emmanuel Clouet, CEA Saclay,
France

09:45

Some Positive Aspect of Structural
Defects in Graphene/Polymer
Nanocomposites Studied by Abinitio , Molecular Dynamics, andContinuum Approaches
Seunghwa Yang, Chung-Ang
University, Korea

Atomistic modelling of point defectclusters in zirconium and impact on
the microstructure evolution andcrystal growth under irradiation
Ludovic Thuinet, UMET, UMR CNRS
8207, Lille university, F-59655
Villeneuve d’Ascq, France

10:00

10:00

10:15

Crystal plasticity formulation
involving volume fraction-based
deformation twinning model
Yuichi Tadano, Department of
Mechanical Engineering, Saga
University, Japan

Vortex instabilities in the
deformation of Cu|Au nanolaminates
Lars Pastewka, University of Freiburg,
Germany

Studing thermo-oxidative
degradation of polyimide in oxygen
enviorment using MD simulations
Ashwani Kumar Sengar, IIT Kanpur,
India

Simulations of branched
polyelectrolytes
Filip Uhlik, Charles University, Czech
Republic

Large-scale coarse-grained
molecular dynamics simulations on
fracture processes of lamellar
structure in crystalline polymers
Yuji Higuchi, The University of Tokyo,
Japan

A machine-learning approach forfinding new hard-magnetic phases
Daniel F. Urban, Fraunhofer IWM,
Freiburg, Germany

Linear and non-linear viscoelastic
properties of model fractal-likeaggregates polymer
nanocomposites
Samy Merabia, CNRS and Universite
Lyon 1, France

Modeling of dislocation climb
assisted glide in crystal plasticity
modelsAlankar Alankar, IIT Bombay, India

10:15

10:30

An elastic-viscoplastic crystal
plasticity modeling for plane strain
deformation of pure magnesium
Weidong Song, Beijing Institute ofTechnology, China

Molecular dynamics simulation of
the interaction between grainboundary and point defects
Liang Zhang, The University of Tokyo,
Japan

In-plane characterization of structuraland thermodynamic properties forsteps at faceted chemicallyheterogeneous solid/liquid interfaces
Hongtao Liang, School of Physical andMaterial Science, East China Normal
Universit, China

Adaptive resolution simulations
coupling molecular dynamics todissipative particle dynamic
Matej Praprotnik, National Institute ofChemistry, Slovenia

Grain boundary sliding within theentropy production rate theory
Tetsuo Mohri, IMR, Tohoku University,
Japan

High-throughput optimization of finite
temperature phase stabilities of Cebased hard magnetic materials
Tilmann Hickel, Max Planck Institut fur
Eisenforschung, Germany

Topological defect structure in the
self-assembly of semiflexible
polymers under sphericalconfinement
Mihir Khadilkar, Johannes GutenBerg
University Mainz, Germany, Germany

The role of oxide grain boundaries in
the oxidation of zirconium alloy fuelcladding
Maria S Yankova, Materials
Performance Centre, School ofMaterials, University of Manchester,
UK

10:30

10:45

The minimum energy pathways
identifications of twinning dislocation
loop nucleation of extension twinningin magnesium
Xiao-Zhi Tang, Inst. of Mechanics,
Beijing Jiaotong Univ.

Deformation mode analysis by the
eigenvectors of the atomic elastic
stiffness
Kisaragi Yashiro, Gifu University,
Japan

Design of neural network forthermodynamics data of nonequilibrium multiphase field model
Hiroshi Wakameda, ITOCHU TechnoSolutions Corporation, Japan

Using diffusive molecular dynamics
simulations to Investigate grainboundary segregation and grainboundary structural transformations
Chad W Sinclair, Dept. of Materials
Engineering, University of British Columbia,
CanadaMolecular dynamics simulation onintergranular cracking mechanismof iron material in high temperaturepressurized water environment
Qian Chen, Institute for Materials
Research, Tohoku University, Japan

Understanding pairwise magnetic
interactions in Fe-based materials
with machine learning techniques
Osamu Waseda, MPIE, Germany

Molecular dynamics simulation of
the detachment force between
graphene and epoxy resin
Kazuki Mori, ITOCHU TechnoSolutions Corporation, Japan

Advances in X-ray diffraction line
profile analysis of dislocation Loops
in Zr - insights from atomistic
modelling.
Chris P Race, University ofManchester, UK

10:45

11:00

Break
Symposium E-14
Chairs : Thierry Auger, CNRS, France.
Jamila Rahmoun, LAMIH-ENSIAME,
Valenciennes University, France

Symposium F-14
Chair : Markus Kuehbach, MaxPlanck-Institut fur EisenforschungGmbH, Germany

Symposium K-5
Chairs : Masanori Kohyama, AIST,Japan. Masatake Yamaguchi, Japan
Atomic Energy Agency, Japan

Symposium D-6
Chairs : Daniel Urban, Fraunhofer
IWM, Germany

11:15

Stability controlled crack evolution in
staggered laminate bio-material
Yi Yan, Dept. of Adaptive Machine
Systems, Osaka University, Japan

InvitedLarge-scale multiphase flow
simulations on a GPU
supercomputer
Takayuki Aoki, Tokyo Institute ofTechnology, Japan

Effects of a bulk-region size in thefirst-principles tensile test of a grainboundary
Masanori Kohyama, AIST, Japan

InvitedNovel two-dimensional materials:
materials discovery, data
provenance, and workflow
reproducibility.
Nicola Marzari, EPFL, Switzerland

11:30

A brittle to ductile transition
modeling for liquid metal
embrittlement
Thierry Auger, CNRS, France

11:45

Buckling delamination of ductile thinfilms on rigid substrates
Nadia Ben Dahmane, Univ. Grenoble
Alpes, SIMAP, F-38000 Grenoble,
FranceTransport properties of fluid
mixtures in micro- and mesoporous
kerogen membrane
Patrick Alain Bonnaud, University of
Pau and Adour Countries, France

First-principles local energy analysis
of grain boundary segregation of spelements on bcc Fe
Kazuma Ito, Osaka University, Japan

12:00

An analytical model of the peelingforces at edges of multilayers
subjected to temperature variations
Chengyin Zhang, Shanghai Institute ofApplied Mathematics and Mechanics,
Shanghai University, China

Numerical simulation of ionictransport through deformableporous media: application to corticalbone tissue modelingJana Turjanicova, Dept. of Mechanis,
Univ. of West Bohemia in Pilsen,
Czech Republic

Fast and scalable prediction of local
energy at grain boundaries:
machine-learning based modeling offirst-principles calculations
Tomoyuki Tamura, Nagoya Institute ofTechnology, Japan

12:15

Characterization and multi-scalemodeling of the mechanicalresponse of the human humerus
under dynamic loading
Jamila Rahmoun, LAMIH-ENSIAME,
Valenciennes University, France

12:30

Break

Poster award / Closing remark (Room 1)

Relation between deformation andelectrical conductivity forelectroconductive polymer
nanocomposites with highly
segregated structure
Oleg V. Lebedev, Skolkovo Institute of
Science and Technology, Russia

11:00
Symposium B-10
Chair : Frederic Soisson, CEA Saclay,
FranceSink strengths of point defects neartilt grain boundaries: a phase fieldmodel
Pengchuang Liu, Institute of Materials,
China academy of engineering
physics, China

11:15

Modelling swelling and growth underirradiation using the phase field
methodDaniel Schwen, Dept. of Fuels
Modeling and Simulation, Idaho
National Laboratory, United States ofAmerica

11:30

In silico screening of metal-organic
frameworks for adsorption driven
heat pumps and chillers
Mate Erdos, Faculty of Mechanical,
Maritime and Materials Engineering,
Delft University of Technology,
Netherlands

Phase-field modelling of dislocation
loop evolution under irradiation :application to radiation induced
segregation prediction near thedislocation cores
Gabriel Franck Bouobda Moladje,
CNRS, université de Lille, France

11:45

Machine learning assisted by firstprinciples calculations for designingintermetallic-typed metallic glasses
Tokuteru Uesugi, Dep. of Materials
Science, Osaka Prefecture Univ.,
Japan

Theoretical derivation of the ABVI
model from cluster expansion
Hamiltonian
Antonio Fernandez Caballero, Schoolof Mechanical, Aerospace and Civil
Engineering, University of Manchester,
UK

12:00

Combined analysis of first-principles
calculations and fracture mechanics
experiments on intergranular
embrittlement of an alloy steel
Masatake Yamaguchi, Japan Atomic
Energy Agency, Japan

12:15

Poster award / Closing remark (Room 1)

12:30