Program

Monday 25 May 2015

13:00 – 14:00

Registration

14:00 – 14:15

OpeningYves Ferro

Session 1 - Molecular Dynamics
Chair: Charlotte Becquart
14:15 – 14:50

Self-trapping and trap mutation in bulk tungsten: a DFT and
Molecular Dynamics investigation (I1)Charlotte Becquart

14:50 – 15:25

New interatomic potentials for studying the behavior of noble gas
atoms in tungsten (I2)
Huiqiu Deng

Break
15:50 – 16:25

Tungsten Fuzzy Nanostructure Growth by Molecular Dynamics andMonte Carlo Hybrid Simulation (I3)
Atsushi M Itoh

16:25 – 17:00

Modelling of Hydrogen Interactions with Beryllium Surfaces inFusion Reactor (I4)
Pavel Vladimirov

Session 2
17:00 – 18:30

Poster session

Tuesday 26 May 2015

Session 3 –Quantum Effects In Molecular Dynamics
Chair: Bas Braams
8:40 – 9:15

Modelling and Data Needs for Plasma-Material Interaction in Fusion
Devices: Perspective from the IAEA Atomic and Molecular Data Unit
(I5)
Bas Braams

9:15 – 9:50

Time-dependent simulation of electronic stopping from firstprinciples (I6)
Jorge J. Kohanoff

9:50 – 10:25

Quantum nuclei in materials: (when) do we need to worry? (I7)Michele Ceriotti

Coffee break
11:10 – 11:45

Quantum theory of transport and trapping of hydrogen in iron (I8)
Anthony Paxton

11:45 – 12:20

Nuclear quantum effects in tritium diffusion in α-iron (I9)Toshiyukii Takayanagi

LunchSession 4 – Experimental Data for Modelling
Chair: Gregory de Temmerman
14:00 – 14:35

The need for a better understanding of plasma-material interactions
in ITER and the role of modelling (I10)
Gregory de Temmerman

14:35 – 15:10

Vacancy defects studied in tungsten by using Positron annihilation
spectroscopy (I11)Marie-France Barthe15:10 – 15:45

Experimental studies of hydrogen transport parameters in tungsten(I12)
Heun-Tae Lee

Coffee break
16:25 – 16:50

Influence of aluminum oxide coating oxygen presence in plasma on
deuterium retention in tungsten (O1)
Leon Begrambekov

16:50 – 17:15

Deuterium retention in polycrystalline tungsten at low fluences (O2)
Régis Bisson

Summary and discussion
17:15 – 18:00

Wednesday 27 May 2015
Session 5 – Multi-scale modelling 1: DFT and statistic methods
Chair: Joerg Neugebauer
8:40 – 9:15

Understanding
thefundamental
mechanisms
behindembrittlement: An ab initio guided multiscale approach (I13)
Jörg Neugebauer

H

9:15 – 9:50

Setting up plasma pulse-scale simulations with electronic structure
calculations (I14)
Kalle Heinola

9:50 – 10:25

Hydrogen recycling in tungsten during plasma pulse simulations
with rate equations (I15)
Tommy Ahlgren

Coffee break
Chair: Daiji Kato
11:05 – 11:40

Multiscale modelling of radiation effects
implantation versus neutron irradiation (I16)Maria José Caturla Terolinmaterials:ion

11:40 – 12:05

Hydrogen trapping at vacanciesand hydrogen impact on vacancy
diffusion and self-diffusion in Ni (O3)
Döme Tanguy

12:05 – 12:30

Vacancy nanoclusters in irradiated W and W alloys: First-principles
assessments and multi-scale modelling (O4)
Duc Nguyen-ManhLunch
Session 6 – Multi-scale modelling 2: Rate-equations and Reaction Diffusion models
Chair: Klaus Schmid
14:00 – 14:35

Modeling isotope exchange in W using fill level dependent trapping(I17)
Klaus Schmid

14:35 – 15:10

Macroscopic rate equation modeling of trapping/detrapping ofhydrogen isotopes in tungsten materials (I18)
Christian Grisolia

Coffee break
15:40 – 16:15

Migration, trapping and release of deuterium from tungsten in thepresence of high density of defects: theory and experiment (I19)
Olga Ogorodnikova

16:15-16:35

Materials research in Jülich: hydrogen retention in beryllium (O5)
Dmitry Matveev

Summary and discussion
16:35- 17:15
Closing