Poster program
P1-14

Possible explanation of sudden stress drop at upper yield
point in iron by magnetostriction and unpinning
dislocations with law of approach in residual
magnetization
Shigeo Kotake, Dept. of Mechanical Engineering, Mie Univ.,
Japan

P1-01 The coadsorption effect of Cl- and H2O on the various
defect Al2O3 film surface
Chuan-Hui Zhang, University of Science and Technology
Beijing, China

P1-15

Investigation of dislocation core structure in aluminum byusing a generalized Peierls-Nabarro model
Hideki Mori, College of Industrial Technology, Japan

P1-02 Incorporation of double cross-slip in continuum
dislocation dynamics
Xingjian Zhou, Faculty of vehicle Engineering and Mechanics,
Dalian University of Technology, China

P1-16

Crystal orientation evolution analysis during deformation
using molecular dynamics
Keisuke Kinoshita, Nippon Steel & Sumitomo Metal
Corporation, Japan

P1-03 Effect of defect on structural and optical properties inmethyl-ammonium lead iodide (MAPI) perovskite via firstprinciples calculations
Abdullah Al Asad, Dept. of Electrical and Electronic
Engineering, Okayama University, Japan

P1-17

Nanoindentation of nanoparticles –a molecular dynamics
and discrete dislocation dynamics simulations study
Dan Mordehai, Mechanical Engineering, Technion - Israel
Institute of Technology, Haifa, Israel, Israel

P1-04 Isogeometric modeling and large-scale computation for
stress field around lattice defects
Shunsuke Kobayashi, Graduate School of Engineering, Osaka
Univ., Japan

P1-18

Machine learning interatomic potentials for molecular
dynamics simulations of dislocations
Eyal Oren, Dept. of Materials Engineering, Ben-Gurion
University of the Negev, Israel

Poster session 1
Monday 29 October (17:4520:00)

Symposium A

P1-05 A local/nonlocal plasticity model for upscaling
microstructural effects
John Mitchell, Sandia National Laboratories, United States ofAmerica
P1-06 First-principles investigation of atomic hydrogen
adsorption and diffusion on/into Mo-doped Nb (100)surface
Zhong-min Wang, Guilin University of Electronic Technology,
ChinaP1-07 First-principles study on electronic properties of hybrid+
MABX3 perovskites (MA= CH3NH3 ; B= Pb, Sn, Ge; X= I, Br,
Cl)
Narasak Pandech, School of Physics and NANOTEC-SUT
Center of Excellence on Advanced Functional Nanomaterials,
Suranaree University of Technology, Thailand

Symposium E
P1-21

Large-scale molecular dynamics simulations: couplingwith dislocation dynamics
Pavel A. Pokatashkin, Dukhov Research Institute ofAutomatics (VNIIA), Russia

P1-22

Hydrogen embrittlement controlled by reaction of
dislocation with grain boundary in alpha-iron polycrystals
Liang Wan, Wuhan University, China

P1-23

Study of solute effect on the yield strength of Fe-based
dilute alloy using atomistically informed kinetic Monte
Carlo method
Shuhei Shinzato, Dept. of Mechanical Science andBioengineering, Osaka Univ., Japan

P1-24

Molecular dynamics simulations of low-cycle fatigue
behavior in single layer molybdenum disulfide
Yu-Cheng Su, National Chiao Tung University, Taiwan

P1-25

Fracture behavior of multi-walled carbon nanotube under
biaxial loading condition
Masaomi Nishimura, Dept. of Mechanical Systems
Engineering, Shinshu Univ., Japan

P1-26

On the role of amorphous shells on mechanicalproperties of fcc Ni nanoparticles under compression
Alexandra Goryaeva, DEN-Service de Recherches deMétallurgie Physique, CEA, Université Paris-Saclay, 91191
Gif-sur-Yvette, France

P1-27

Molecular dynamics analysis of hydrogen diffusion
behavior in alpha-Fe bi-crystal under stress gradientKen-ichi Saitoh, Kansai Univ., Japan

P1-28

Understanding interactions of dislocations withinterfaces in nickle-based superalloys: insights frommolecular dynamics simulations
Jian Huang, Shanghai Institute of Ceramics Chinese
Academy of Sciences, China

Symposium C
P1-08 Pressure effects on dislocation core structures in Mg2SiO4
olivine: insights from atomic-scale modeling
Philippe Carrez, Lille University, Lab. UMET UMR-CNRS 8207,
FranceP1-09 Structural and magnetic properties of long-period stacking
ordered (LPSO) structure of iron; a first-principles study
Takao Tsumuraya, Magnesium Research Center/POIE,
Kumamoto Univ., Japan
P1-11 Dislocation transmission behaviors of bi-crystal BCC
tantalum with high and low angle symmetric tilt grainboundaries: multiscale simulation study
Moon Sunil, Dept. of Mechanical Engineering, Yonsei Univ.,
Korea
P1-12 Ab Initio dislocation core calculations using a cluster
model
Jonas Frafjord, Dept. of Physics, Norwegian University of
Science and Technology, Norway
P1-13 Anelastic recovery of a steel wire under pure shear strain
with various magnetic treatments
Shigeo Kotake, Dept. of Mechanical Engineering, Mie Univ.,JapanP1-29The influence of nano-sized Ti3Al particles on themechanical properties of α-titanium alloys
Yan He, IMR, CAS, China

P1-30

P1-31

P1-32

P1-43

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

The atomic study of tensile property for nickel nanowires
with helium bubble
Hengfeng Gong, CGN, China

P1-44

Combining 4D experiments and phase-field modeling todetermine reduced grain boundary mobilities
Jin Zhang, Northwestern University, United States of America

Componets of fracture response of alkali-activated slag
mortars with steel fibers
Hana Simonova, Brno University of Technology, Faculty of
Civil Engineering, Czech Republic

P1-45

Fiber-intersectant microstructure of fish scale andbiomimetic research
Bin Chen, College of Aerospace Engineering, Chongqing
University, China

P1-46

Microstructures of turtle shell and biomimetic fabrication
Bin Chen, College of Aerospace Engineering, Chongqing
University, China

P1-47

Phase-field simulation of solidification process in
welding pool of Fe-C binary alloy
Lan Zhan, Jiamusi Univ., China

P1-48

Phase field simulation of the phase separation in the TiCZrC-WC system
Zelin Luo, State Key Lab of Powder Metallurgy, Central South
University, China

P1-49

Switching of coordinate transformations of a repetitive
bar-and-joint framework under uniaxial compression
Hiro Tanaka, Dept. of Mechanical Engineering, Osaka Univ.,
Japan

P1-50

Understanding the effect of residual stresses in 3D
printed metals
Alankar Alankar, IIT Bombay, India

Molecular dynamics simulation of crack growth behaviorof single crystal γ-TiAl alloy under different Nb
substitution mode
Yuxi Feng, Mechanical and Electronical Engineering College,
Lanzhou University of Technology, China

Symposium F
P1-33

P1-34

P1-35

Understanding of delayed hydride cracking failure
mechanism in E110 zirconium based fuel claddings by
EBSD and in-situ mechanical testing
Hygreeva Kiran Namburi, Research Centre REZ, Czech
Republic
Transition-metal alloying of γ‘-Ni3Al: effects on the ideal
uniaxial compressive strength from first-principles
calculations
Minru Wen, Tsinghua University, China
The influence of deposition pattern on stress andmechanical properties in wire arc ddditive manufacturing
Changmeng Liu, Beijing Institute of Technology, China

Symposium H
P1-36

On the significance of the higher-order neighbors forabnormal grain growth and recrystallization nucleation
Markus Kuehbach, Max-Planck-Institut fur EisenforschungGmbH, Germany

P1-51

Multi-scale modeling of DNA-dendrimers in electrolyte
solutions
Natasa Adzic, Faculty of Physics, University of Vienna,
Austria

P1-37

Hydrogen trapping in carbon supersaturated a-iron andits decohesion effect in martensitic steel
Wen-Tong Geng, Department of Mechanical Science andBioengineering, Osaka University, Japan

P1-52

Structural and dynamical properties of star blockcopolymers in shear flow
Diego Felipe Jaramillo - Cano, Faculty of Physics, Universityof Vienna, Austria

P1-38

Size scale effect on energy absorption property ofaluminum foam
Zengyou Liang, North University of China, China

P1-53

Multiscale simulation of polymeric solids for fracture
processes
Takahiro Murashima, Dept. of Physics, Tohoku Univ., Japan

P1-54

Quantification and validation of the mechanicalproperties of DNA nicks
Jae Young Lee, Dept. of Mechanical and Aerospace
Engineering, Seoul National Univ., Korea

P1-55

Investigating the mechanical properties of azobenzenetethered DNA for controlling self-assembling DNA
nanostructures
Jae Gyung Lee, Dept. of Mechanical and Aerospace
Engineering, Seoul National Univ., Korea

P1-56

FTMP-based modeling and simulations of glassy
polymers.
Soushi Miyamoto, Dept. of Mechanical Engineering, Kobe
Univ., Japan

P1-57

Shock wave induced damage in tumor cells: experiments
and simulations
Martin Steinhauser, Fraunhofer Ernst-Mach-Institute, EMI,
Germany

P1-39

Development of charge-transfer type interatomic potential
for SiC oxidation
So Takamoto, The Univ. of Tokyo, Japan

P1-40

Alpha-phase in engineering aluminum alloys: amultiscale modeling approach to its mechanical behavior
Duancheng Ma, Leichtmetallkompetenzzentrum RanshofenGmbH, Austria

P1-41

Multi-phase-field lattice Boltzmann modeling andsimulation of equiaxed structure
Ryotaro Sato, Kyoto Institute of Technology, Japan

P1-42

Simulation of extrusion process of TiAl alloy prepared bytriple VAR
Fan Gao, AECC Beijing Institute of Aeronautical Materials,
ChinaSymposium I
P1-58 Phase-field modeling of anisotropic grain growth withincorporation of Sigma 3 CSL grain boundaries
Kunok Chang, Kyung Hee Univ., Korea
P1-59 Direct mapping from molecular dynamics to phase-field
simulations for accurate prediction of grain growth
Eisuke Miyoshi, Kyoto Institute of Technology, Japan
P1-60 Density functional theory plus Hubbard U study of thesegregation of Pt to the CeO2-x grain boundary
Zhixue Tian, Hebei Normal Univ., China
P1-61 Interfacial charge transfer and enhanced photocatalytic
mechanism for Bi2WO6/BiOCl heterostructure: a firstprinciples theoretical study
Pan Li, Hebei Normal Univ., China
P1-62 Investigation of abnormal grain growth conditions byphase-field method
Nobuko Mori, Kyoto Institute of Technology, Japan
P1-63 Phase field crystal modeling of mechanism of strain-driven
for nucleation and grain of deformed-grain
Ying-Jun Gao, Guangxi University, China
P1-64 Diffusion and trapping of hydrogen at grain boundaries
scale in fcc polycrystalline nickel: some implications of
the atomic volume and the interstitial self-stress
Xavier Feaugas, University of La Rochelle, France

Symposium J
P1-65 Multiscale model for interlayer defects in heterogeneous
bilayer material
Shuyang Dai, Wuhan University, China

Symposium L
P1-66 Molecular dynamics study on temperature and loading ratedependence of nano-indentation pop-in load
Yuji Sato, Department of Mechanical Science andBioengineering, Osaka University, Japan
P1-67 Geometry of curved surface and energetics of in graphenewith defects
Ako Kihara, Dept. of Mechanical Engineering, Univ.of Fukui,Japan
P1-68 Collective motion of dislocation associated with local
plasticity initiation and subsequent behavior in bcc metals
Takahito Ohmura, National Institute for Materials Science,Japan

Symposium M
P1-69 Formation of physical gels by arrested spinodal
decomposition in charged colloids
Jose Manuel Olais-Govea, .Instituto Tecnologico y de Estudios
Superiores de Monterrey, Mexico
P1-70 How to improve the ductility of CuZr BMGs based on cyclic
pre-straining: MD simulations and mechanical testing
Jonathan Amodeo, MATEIS, Univ. Lyon 1, France

P1-71 Modeling plastic deformation of amorphous solids fromatomic scale mechanisms
Francesca Boioli, LEM, CNRS-ONERA, Chatillon, France
P1-72 Thermally activated creep and constant shear rate
deformation in amorphous materials
Samy Merabia, CNRS and Universite Lyon 1, France
P1-73 Numerical analysis of shrinkage process based on theexperimental data
Barbara Kucharczykova, Brno University of Technology,
Faculty of Civil Engineering, Institute of Building Testing, Czech
Republic

Symposium O
P1-74 Designing lubricant additives for titanium carbide surface:
first-principles and molecular dynamics investigations
Tasuku Onodera, Research & Development Group, Hitachi,Ltd., Japan
P1-75 Crystal growth molecular dynamics simulation of alphaAl2O3 cutting tools for realizing their best tribologicalproperties
Shandan Bai, KYOCERA Cop., Japan
P1-76 Atomistic modeling of polymer friction
Robin Sam Vacher, SINTEF-NTNU, Norway
P1-77 A two degree-of-freedom extension to the Prandtl
Tomlinson-model for friction strengthening in layeredmaterials
David Andersson, Department of Physics, Stockholm
University, Sweden
P1-78 Analysis of friction characteristics of steel powders using
parallelized discrete element method
Naoki Yashiro, Graduate School of Simulation Studies,
University of Hyogo, Japan
P1-80 Dynamics of polymer under shear in confinement
geometry
Taiki Kawate, Univ. of Hyogo, Japan

P1-81 Dynamics of a polymer in bulk solution under shear flow
Soma Usui, Univ. of Hyogo, Japan
P1-82 Mechanochemistry induced atomic wear in chemicalmechanical polishing processes
Jialin Wen, Dept. of Mechanical Engineering, Tsinghua Univ.,
ChinaP1-83 Adsorption property of a fatty acid on iron surface withgrain boundary
Yuki Uchiyama, Toyota Technological Institute, Japan

Poster session 2
Wednesday 31 October (17:4520:00)

P2-14 Atomistic insights into the grain boundaries interaction
with radiation-induced point defects in bcc Fe-Cr alloys
Marcin Roland Zemla, Faculty of Materials Science andEngineering, Warsaw University of Technology, Woloska 141,
02-507 Warsaw, Poland

Symposium A
P2-01 Multiscale model of solid state amorphization during
processing of pharmaceutical materials
Alejandro Strachan, Purdue University, United States ofAmerica
P2-02 FTMP-based modeling and simulations of HCP Mg single
crystal
Takahiro Kitano, Dept. of Mechanical Engineering, Kobe Univ.,
Japan
P2-03 Nonlinear elasticity on Riemannian manifold and its
application to general surface development
Yuto Horikawa, Dept. of Mechanical Engineering, Osaka Univ.,
Japan
P2-04 The challenge of achieving quantitative phase field models
for microstructure evolution in irradiated solids - the caseof voids
Anter El-Azab, Purdue University, United States of America
P2-05 A molecular-dynamics study of surface tension: from alloy
droplets to bubbles in molten alloy
Xiangming Ma, East China Normal University, China

Syposium B
P2-06 Effects of rhenium on the mechanical behavior ofirradiated tungsten: a molecular dynamics study usingneural-network potential
Ryo Kobayashi, Nagoya Institute of Technology (NITech),Japan

P2-15 Production and process of cascade development in
irradiated pure α-Zr from molecular dynamics simulations
Rongjian Pan, The First Sub-Institute, Nuclear Power Instituteof China, China
P2-16 Microstructure evolution of cascade annealing in irradiatedpure α-Zr from molecular dynamics simulations
Bang Wen, The First Sub-Institute, Nuclear Power Institute of
China, China

Symposium C
P2-18 Prediction of biaxial tensile deformation behavior ofaluminum alloy sheets using crystal plasticity finite
element method and machine learning
Kota Koenuma, Tokyo University of Agriculture andTechnology, Japan
P2-19 MobiDiC: a 3-D dislocation dynamics simulation
Ronan Madec, CEA, DAM, DIF, France
P2-20 Temperature dependence of fatigue crack growth in Ti-6Al4V
Bhargavi Rani Anne, Dept. of Materials Science andEngineering, Kyushu University, Japan
P2-21 Parametric model of discrete dislocation dynamics basedon mathematical theory of moving curves
Miroslav Kolar, Czech Technical University in Prague, Czech
Republic

P2-07 Diffusion behavior and temperature dependence ofhydrogen in tungsten and molybdenum under isotropic
strain state
QuanFu Han, Beihang University, China

P2-22 On visualization of multiscale informationtransfer/exchange processes via FTMP-based duality
diagram representation scheme
Takuya Takagi, Dept. of Mechanical Engineering, Kobe Univ.,
Japan

P2-08 Diffusion of point defects on tungsten surface
Shuo Jin, School of Physics and Nuclear Energy Engineering,
Beihang University, China

P2-23 Rotational field evolutions based on field theory ofmultiscale plasticity (FTMP)
Tadashi Hasebe, Kobe Univ., Japan

P2-09 Influence of anisotropic strain and temperature onhydrogen dissolution in tungsten
Ying Zhang, Beihang University, China

P2-24 A 2D mesoscale study of dislocations, cracks andmartensitic phase transformations
Rachel Derby, TU Bergakademie Freiberg, Germany

P2-10 Screw dislocation-interstitial solute coevolution in W-O
alloys using atomistically-informed kinetic Monte Carlosimulations
Yue Zhao, Dept. of Materials Science and Engineering,
University of California, Los Angeles, United States of America

P2-25 Effects of stress distribution on the plastic deformation of
metallic glasses under different geometries
Chih-Jen Yeh, National Cheng Kung University(Taiwan)
2.Chung Yuan Christian University, Taiwan

Symposium D
P2-11 Kinetic Monte-Carlo simulations of radiation damage inW(Re,Os) alloys
Matthew James Lloyd, Department of Materials, University of
Oxford, UK
P2-13 Dynamics of magnetism in neutron irradiated ironchromium steels
Jacob B. J. Chapman, Culham Centre for Fusion Energy(CCFE), UK

P2-26 Generalized nano-thermodynamic model for predicting
size-dependent surface segregation in multi-metal alloy
nanoparticles from smaller particles
Abhijit Chatterjee, Dept. of Chemical Engg., Indian Institute ofTechnology Bombay, India
P2-27 Development of thermodynamic database of Nd-Fe-Bbased permanent magnet alloys
Jiang Wang, School of Material Science and Engineering,
Guilin University of Electronic Technology, China

P2-28

P2-29

Design of proteins and biopolymers: role of directional
interactions and of water.
Valentino Bianco, University of Vienna, Austria
Aquatic pollutant removal by adsorption in zeolite
structures: an experimental and molecular simulation
study
Mate Erdos, Process & Energy Department, Faculty of
Mechanical, Maritime and Materials Engineering, Delft
University of Technology, Netherlands

P2-30

Optimizing elastic moduli of the silicate glasses throughhigh-throughput atomistic modeling and machinelearning techniques
Liang Qi, Dept. of Materials Science and Engineering,
University of Michigan, United States of America

P2-31High pressure phase transition and structural stability oftransition metal compounds
Fanyan Meng, Dept. of Physics, University of Science andTechnology Beijing, China

P2-32

Development of artificial neural network model for
prediction of electronic density of states in atomistic
systems
Atsushi Kubo, Institute of Industrial Science, the University ofTokyo, Japan

P2-33

Development of first-principles platform technology forenergy research
Kanghoon Yim, R&D Platform Center, Korea Institute ofEnergy Research, Korea

Symposium E
P2-34

Dynamics of a solidification front made by invasion of
fluid with a different temperature
So Kitsunezaki, Nara Women's Univ., Japan

P2-35

Strengthening through solid solution in W1-xTaxB
systemlijuan liu, Dept. of Applied Physics, University of Science andTechnology Beijing, China

P2-36

Desiccation crack patterns based on phase-fieldmodeling and their statistical properties
Shin-ichi Ito, The Univ. of Tokyo, Japan

P2-37

Ce-terminated (111) surface of CeO2
YaNan Zhao, Dept. of Applied Physics, University of Scienceand Technology Beijing, China

P2-39

Numerical analysis of elasto-plastic behavior of metallicarchitectured materials
Filip Siska, Institute of Physics of Materials, Czech Academyof Sciences, Czech Republic

P2-40

P2-41

Automatic analysis and numerical prediction of flow
stress curves for aluminium alloys
Evgeniya Kabliman, Light Metals Technologies Ranshofen,
Center fo Low-Emission Transport, Austrian Institute ofTechnology, Austria
Comparison of different alkali activated mortars with
hemp fibres response during fracture test by acoustic
emission method
Hana Simonova, Brno University of Technology, Faculty of
Civil Engineering, Czech Republic

Symposium F
P2-43

Design of spontaneous formation- based 3D plasmonic
optical structure, using multyphysics modeling
Jihwan Song, Dept. of Mechanical Engineering, Hanbat
National University, Korea

P2-44

Characterization of KxNa1-xNbO3 powders and ceramics
prepared by hydrothermal synthesis
Jing Yang, Dept. of Materials Science and Engineering, Xi An
Univ. of Science and Technology, China

P2-45

Numerical and experimental investigation of liquid metal
dealloying of Cu-Ni alloy in liquid silver.
Pierre-Antoine Geslin, INSA Lyon/CNRS, France

P2-46

Application of DLVO theory to predict dispersion stabilityof ZrO2 submicron particles in electrolyte solutions
Ming-Hong Chiueh, Industrial Technology Research Institute,
TaiwanP2-47

Multi-GPU large-scale phase-field lattice Boltzmann
simulation of dendrite growth with thermal-solutal
convection
Shinji Sakane, Kyoto Institute of Technology, Japan

P2-48

Stress analysis of 4H-SiC power devices via FEM and
Raman spectroscopy
Hiroki Sakakima, The Univ. of Tokyo, Japan

P2-49

A functionally graded multi-phase micromechanicalmodel for carbon nanotube – polymer composites
Vahidullah Tac, Middle East Technical University, Turkey

P2-50

Atomic surface treatment of copper nanowires byelectron beam irradiation simulated by first principle
calculation
Shih Kuang Lee, National Chiao Tung University, Taiwan

P2-51

Molecular-dynamic simulation of rapid solidification of
dipolar molecular crystal from its melt
Xianqi Xu, East China Normal University, China

P2-52

Intrinsic analysis of structural order parameter at
equilibrium crystal-melt interfaces
Wenliang Lu, East China Normal University, China

P2-53

Multiscale modelling of indirect-to-direct band gap
transition in silicon nanosheets
Byung-Hyun Kim, R&D Platform Center, Korea Institute ofEnergy Research, Korea

Symposium G
P2-54

Component-wise effect of incompatibility tensor on
misorientation development in lath block structure model
based on FTMP
Yuta Amano, Dept. of Mechanical Engineering, Kobe Univ.,
Japan

P2-55

Construction of virtual ITZ specimens using extended
stochastic optimization and evaluation of theirpermeability
Se-Yun Kim, Dept. of Civil and Environmental Engineering,
Yonsei Univ., Korea

P2-56 Estimation for probabilistic distribution of material
response according to microstructural characteristics
Ji-Su Kim, Yonsei Univ., Korea
P2-57 Hypervelocity impact and shock behavior of pillaredgraphene foams
Stefano Signetti, Department of Mechanical Engineering,
Korea Advanced Institute of Science and Technology (KAIST),
Korea

Symposium H
P2-58 Studying the kinetics of a self-propelled cruiser in 2D
granular media under gravity
Guo-jie Jason Gao, Dept. of Mathematical and Systems
Engineering, Shizuoka Univ., Japan
P2-59 A discrete tetris model showing two flow regimes for hardparticles exiting a hopper with an adjustable obstacle
Tomoya Yasuno, Dept. of Mathematical and Systems
Engineering, Shizuoka Univ., Japan
P2-60 Effect of water molecules on polymer chain motion indense chain ensembles of nafion membrane
Isamu Riku, Osaka Prefecture Univ., Japan

P2-61 A coarse-grained model for competitive adsorption on thesurface of inorganic nanomaterials
Stefano Poggio, School of Physics, University College Dublin,
IrelandP2-62 Molecular dynamics of inorganic and organic interfaces
with force-field parameters based on DFT simulations
Kosuke Ohata, JSOL Corporation, Japan

P2-63 Molecular dynamics screening for developing compoundsof electrolytes with high performance in lithium ion
batteries
Yoshihiro Takai, Graduate school of Science and Engineering,Kansai Univ., Japan
P2-64 Molecular dynamics study on transmission mechanism of
torsional deformation in cellulose nanofibers withhierarchical structure
Kentaro Takada, Graduate School of Science and Engineering,Kansai Univ., Japan

Symposium I
P2-69

Topological evolution of the microstructures of thin films
during grain growth
Ahu Oencue, Institute of Experimental Physics, Otto-vonGuericke University Magdeburg, Germany

P2-70

Molecular dynamics simulations of phasetransformations in nanocrystalline NiTi shape-memory
alloysWon-Seok Ko, University of Ulsan, Korea

P2-71

An attempt to connect migration of grain boundaries totheir atomic structures with help of molecular dynamics
Sylvain Queyreau, Universite Paris XIII, France

P2-72

Disconnection interaction in Cu grain boundaries
Christian Brandl, Karlsruhe Institute of Technology, Germany

P2-73

Phase-field approach to thermo-mechanical behavior ofthrough-silicon vias
Jaekeun Yoon, Sogang Univ., Korea

P2-74

Grain-growth in nanocrystalline metals under ion
irradiation: a thermal spike model
Djamel Kaoumi, North Carolina State University, UnitedStates of America

Symposium N
P2-75

Why the structure-property relationship in metallic
glasses should be established beyond short-range order:
insight from potential energy landscape
Dan Wei, University of Chinese Academy of Sciences, China

P2-76

Vacancy segregation analysis near grain boundaries inmetallic systems by long-time atomistic simulations
Shotaro Hara, Dept. of Mechanical Engineering, Chiba
Institute of Technology, Japan

P2-77

Experimental and density functional theory studies ofprecipitate interfaces in aluminium alloys, with focus onβ" & βHaris Rudianto, Gunadarma University, Indonesia

Symposium O
P2-78

P2-65 Bubble dynamics of foam flow around an obstacle
Antti Puisto, Aalto University, Department of Applied Physics,
FinlandAdsorption of volatile organic compounds (VOCs) on
silicene by density functional theory calculations
Thi Viet Bac Phung, Nanotechnology Program, Vietnam
Japan University – Vietnam National University, Viet Nam

P2-79

P2-66 Shape deformation and mechanical relationship of ionic
droplet under an electric field
Wei-Chun Lin, Department of Civil Engineering,National Cheng
Kung University, Taiwan

Atomistic insights into defect formation mechanism insingle crystal SiC based on molecular dynamics
simulation
Kenji Nishimura, AIST, Japan

P2-80

P2-67 Multiscale modeling of surface functionalizedgraphene/polymer nanocomposites: insight into the effectof covalent grafting
Jeong-ha Lee, Dept. of Energy Engineering, Chung-Ang Univ.,
Korea

Potential cathode material NaxVOPO4 for rechargeablesodium – ion batteries: DFT investigation
Duc Huu Luong, Nano Technology Program, Vietnam Japan
University, Viet Nam

P2-81

P2-68 Durability analysis on the environmental aging of epoxybased nanocomposite
Sunyong Kwon, Dept. of Energy Engineering, Chung-Ang
Univ., Korea

Two-dimensional NaxSiS as a promising anode material
for rechargeable Sodium-based batteries: ab initio
material design.
Van An Dinh, Nanotechnology Program, Vietnam Japan
University, Viet Nam

P2-82

Modelling and analysis of SiO2 interfaces of non-firingsolidsTomohiro Sato, Dept. of Mechanical Engineering, Kansai
Univ., Japan