Poster session 2

Tuesday 11 October, 18:10-20:00, Grands Echézeaux Hall

Symposium B

P2.01 Spectral transmission at cubic Ge/hexagonal Ge Interface: Molecular dynamics vs "Full-band" Mismatch Model
Philippe Dollfus, Institut d'Electronique Fondamentale (IEF) - CNRS - Université Paris Sud, France
P2.02 Origin of subgap states in amorphous transparent (semi-)conducting oxides
Daniel Urban, Fraunhofer IWM, Germany
P2.03 The martensitic transformation in Ti-Ta high temperature shape memory alloy: Insight from first principles calculations
Tanmoy Chakraborty, ICAMS, Ruhr-Universität Bochum, Germany
P2.04 Multi-scale modeling to relate Be surface temperature, D concentration and molecular sputtering yields in future fusion reactors
Elnaz Safi, University of Helsinki, Finland
P2.05 High-throughput search for topological crystalline insulators
Hyungjun Lee, Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland
P2.06 Systematic search for lithium ion conducting compounds by screening of compositions combined with atomistic simulation
Georg Krugel, Freiburger Materialforschungszentrum (FMF), Albert-Ludwigs-Universität Freiburg, Germany
P2.07 Charge transport in OLED guest host systems: The role of molecular superexchange
Pascal Friederich, Karlsruhe Institute of Technology, Germany
P2.08 First principles investigation of the magneto-electric properties into Yttrium and Gallium orthoferrite
Daniel Stoeffler, CNRS, France
P2.09 Exploring the real ground-state structures of molybdenum dinitride
Bowen Huang, IC2MP UMR 7285, Université de Poitiers - CNRS, France

Symposium C

P2.10 A validated cellular-automata model for normal and abnormal grain coarsening using local transition functions with optimal cell connectivity
Daliya Aflyatunova, University of Sheffield, UK
P2.11 Ab initio trained neural-network driven kinetic Monte Carlo simulations of microstructure evolution of irradiated iron alloys
Luca Messina, CEA, DEN, Service de Recherches de Métallurgie Physique, France
P2.12 An analytical investigation of Stress Assisted Grain Boundary Oxidation (SAGBO)
Luca Cimbaro, Imperial College London, UK
P2.13 Uncertainty quantification for classical effective potentials
Sarah Wishart, University of Warwick, UK
P2.14 Modelling chemomechanical materials failure processes in SiC and diamond
Punit Patel, University of Warwick, UK
P2.15 A numerical study of non-linear polycrystalline materials through a homogenization technique
Thiago Schlittler, Laboratoire MSSMat - CentraleSupelec, France
P2.16 Multiscale thermo-mechanical modeling of cemented tungsten carbide in hard rock drilling
Dmitry Tkalich, MINES ParisTech, France
P2.17 Diffusion under extreme confinement: finite-size effects in molecular simulation
Virginie Marry, UPMC, France

Symposium E

P2.18 Enhanced degradation of Zirconia ceramics upon water incorporation: a DFT investigation
Tristan Albaret, INSA de Lyon / Universite Lyon 1, France
P2.19 Effects of fcc/fcc grain boundaries on the formation of bcc phase in pure iron by molecular dynamics simulation
Xiaoqin Ou, Delft University of Technology, Netherlands

Symposium G

P2.20 Atomic scale insights on the microstructure evolution of urania under irradiation
Alain Chartier, CEA-Saclay, France
P2.21 Narrow dislocation dipoles in deformed intermetallic gamma-TiAl
Hao Wang, Institute of Metal Research, Chinese Academy of Sciences, China
P2.22 On effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity
Tarun Katiyar, Zernike Institute for Advanced Materials, University of Groningen, Netherlands

Symposium H

P2.23 Scaling laws of cascade and sub-cascade formation in high energy ion and neutron impacts
Andrea Sand, University of Helsinki, Finland
P2.24 Bridging the gap between atomistic and mesoscale: Statistics of the primary damage from ion and neutron irradiation
Andrea Sand, University of Helsinki, Finland
P2.25 Kinetic rate-theory approach for helium bubble growth in irradiated RAFM steels
Benjamin Kaiser, Karlsruhe Institute of Technology, Germany
P2.26 Atomistic modeling of carbon diffusion in Fe-Cr alloys
Rafael Herschberg, CEA, France
P2.27 Evolution of defect populations in silicon carbide: Coupling ab initio energeti cs, charged defects and rate theory
Guido Roma, CEA, DEN, Université Paris-Saclay, France
P2.28 Molecular dynamic study of structure and phase transitions in pure uranium and U-Mo alloys as metal nuclear fuel
Lada Kolotova, MIPT, Russia
P2.29 Atomistic modelling of pre-melting and melting UO2 , UN2, TiH2 Korneva M.A.1,2 , Starikov S.V.1,2
Maria Korneva, MIPT, Russia
P2.30 A multiscale model of lithium-ion cell dynamics with thermal effects
Pavel Strachota, FJFI CVUT v Praze, Czech Republic
P2.31 Coupled micromagnetic/ phase field modeling of magnetic shape memory alloys – scale effect
Olivia Sevestre, Ecole Normale Supérieure de Cachan, France
P2.32 Molecular dynamics study of the formation of martensite in Fe-C systems
Shivraj Karewar, TU Delft, Netherlands
P2.33 First principles study of Cu impurity diffusion in TiN
Maxim Popov, Materials Center Leoben Forschung GmbH (MCL) / University of Graz, Austria
P2.34 Ab initio study of Cu diffusion along the Sigma 5 (012)[100] grain boundary in TiN
Maxim Popov, Materials Center Leoben, Austria
P2.35 Development of an object kinetic Monte Carlo model for the microstructure evolution of neutron-irradiated reactor pressure vessel steels
Nicolas Castin, SCK-CEN, Belgium
P2.36 An atomistic approach to Al-Mo-U alloys through MEAM classical potentials
Nicolas Castin, SCK-CEN, Belgium
P2.37 Optimization of an AKMC model to simulate the long-term nanostructural evolution of pressure vessel steel under irradiation
Baptiste Pannier, EDF, France
P2.38 First principles simulation of Be and Be12Ti as candidate materials for neutron multiplier
Dmitry Bachurin, Karlsruhe Institute of Technology, Germany
P2.39 First principles and molecular dynamics determination of the threshold displacement energy in beryllium
Pavel Vladimirov, KIT, Germany
P2.40 Multiscale approach to the determination of damage from fast neutrons in beryllium
Pavel Vladimirov, KIT, Germany

Symposium J

P2.41 Diffusion bonding of Cu atoms with Molecular Dynamics Simulations
Anastasia Xydou, CERN European Organization for Nuclear Research, Switzerland
P2.42 Numerical simulations of twin formation and extension in thin metallic film
Julien Godet, INSTITUT P' - University of Poitiers, France
P2.43 Investigating alpha and beta phases in Ti-6Al-4V using crystal plasticity finite element modeling
Kartik Kapoor, Purdue University, USA
P2.44 A combined DFT and tight-binding study of stability and early stage oxidation on Ni-Cr binary alloy with the variation of chromium content
Nishith Das, Tohoku University, Japan
P2.45 Dislocation nucleation from grain boundary: An accelerated md study
Jun-Ping Du, Osaka University, Japan
P2.46 Special interfaces in hexagonal metals
Vaclav Paidar, Institute of Physics AS CR, Czech Republic
P2.47 Temperature-dependent atomistic plasticity in silicon carbide crystal: Molecular dynamics model of nanoindentation
Ken-ichi Saitoh, Kansai University, Japan
P2.48 Evaluation of stress concentrations induced by dislocation microstructures onto grain boundaries in Al polycristal by Dislocation Dynamics
Xiangjun Shi, CNRS UPR 3407, Université Paris 13, France
P2.49 Atomic-scale modelling of the Ni-S system via a comparative study of semi-empirical interatomic potentials
Anna Karpinska, Institut des Materiaux Jean Rouxel (IMN - UMR6502), CNRS - Université de Nantes, France
P2.50 Multiscale modeling of interfaces and their effect on the mechanical and thermodynamic properties of crystalline materials
Liam Huber, Max-Planck-Institut für Eisenforschung GmbH, Germany

Symposium L

P2.51 Experimental investigation and thermodynamic modeling of the NiAl-Cr-Mo system
Jian Peng, Karlsruhe Institute of Technology, Germany
P2.52 Upscaling the microscopic crystal growth dynamics in snow
Quirine Krol, WSL Institute for Snow and Avalanche Research SLF, Switzerland
P2.53 Application of directional solidification techniques to thermoelectric Bi2Te3-In2Te3
Dongmei Liu, Friedrich Schiller University Jena, Germany
P2.54 Meshless Front Tracking - a novel simulation method for anisotropy sensitive solidification problems
Klemens Reuther, Friedrich Schiller University Jena, Germany
P2.55 In-situ observation of pattern formation in In-Bi-Sn eutectic system in quasi-2D samples
Samira Mohagheghi, Koç University, Turkey
P2.56 Comparison of 2D multi-scale dendrite needle network modeling to x-ray radiography of multiple equiaxed grain growth in grain-refined Al-3.5wt.-%Ni
Laszlo Sturz, Access e.V., Germany
P2.57 Development of solidification models for molten salt coolants
Mauricio Tano Retamales, Laboratoire de Physique Subathomique et Cosmologie, France
P2.58 In-situ X-ray investigation of dendritic growth kinetics and solutal field interaction of an Al-Ge alloy in comparison with DNN-modeling
Maike Becker, Deutsches Zentrum für Luft- und Raumfahrt, Institut für Materialphysik im Weltraum, Germany
P2.59 Macroscale modelling of Bridgman furnace solidification for the prediction of texture evolution and columnar to equiaxed transition
Sara Battaglioli, Trinity College Dublin, Ireland
P2.60 Embedding a microstructure model in a continuum scale casting code
Damien Tourret, Los Alamos National Laboratory, USA
P2.61 Eutectic growth in two-phase multicomponent alloys
Oriane Senninger, Institut des NanoSciences de Paris, France

Symposium M

P2.62 Dislocation annihilation and sources in continuum dislocation dynamics
Mehran Monavari, Institute of materials simulation FAU, Germany
P2.63 Effect of microstructure on strain localization in Al 7050 Aluminum alloy: modeling deformation using CP-FFT
Andrea Nicolas, Purdue University, USA
P2.64 Analyzing the Effects of Powder and Post Processing on Porosity in EBM Ti-6Al-4V
Andrea Nicolas, Purdue University, USA
P2.65 Multiscale modeling of uranium at high pressures
Pavel Pokatashkin, Dukhov Research Institute of Automatics, Russia
P2.66 Virtual screening process on the precursor development using molecular dynamics simulation
Woomin Kyoung, Hyundai Motor Company, South Korea
P2.67 Dislocation patterning and formation of persistent slip bands
Stefan Sandfeld, University of Erlangen-Nürnberg, Germany
P2.68 Multy-scale study of the effect of impurities on oxygen solubility in nickel
Matthieu David, Laboratoire CIRIMAT, France
P2.69 Cyclic deformation of Ni micro-pillars with defined crystal orientation at grain boundaries
Moritz Wenk, KIT, Germany
P2.70 Structural determination and electronic properties of one-dimensional Te crystals encapsulated inside carbon nanotubes
Andrij Vasylenko, University of Warwick, UK
P2.71 Identifying the microstructurally-short crack growth driving force: combining tomography results, crystal plasticity simulations, and machine learning
Andrea Rovinelli, Purdue University, USA
P2.72 Continuum constitutive law for flexoelectricity in carbon nanotubes from molecular dynamics
Gautier Lecoutre, FEMTO-ST Institute, (University of Franche-Comté, CNRS, ENSMM, UTBM), France
P2.73 Trapping of H and He atoms at dislocations in tungsten
Petr Grigorev, SCK-CEN, Belgium
P2.74 Evaluating the contributions to cluster strengthening in aluminum alloys
Chad Sinclair, University of British Columbia, Canada
P2.75 Elastic properties of TiN, ZrN and TiZrN thin films sputter-deposited on MgO and Si substrates: Thin film growth and first-principles calculations
Chen-Hui Li, LSPM-CNRS, université Paris 13, France
P2.76 Structural and elastic properties of cathodic arc evaporated TiAlN coatings on WC substrates: Experimental and theoretical investigations
Chen-Hui Li, LSPM-CNRS, université Paris 13, France
P2.77 Crack propagation modeling for liquid metal embrittlement at the microstructure level
Thierry Auger, CNRS/CentraleSupelec, France
P2.78 A physical-based approach to study microstructure evolution during production of aluminium semi-finished products
Evgeniya Kabliman, LKR Leichtmetallkompetenzzentrum Ranshofen GmbH, Austria
P2.79 Influence of precipitation kinetics on static recrystallization during hot deformation of a 2xxx aluminium alloy
Evgeniya Kabliman, LKR Leichtmetallkompetenzzentrum Ranshofen GmbH, Austria
P2.80 Modelling recrystallization and massive α/γ transformation during intercritical heating of a Dual Phase steel
Mélanie Ollat, MATEIS INSA Lyon Lab, France
P2.81 An updated strategy for the ab initio determination of the grain boundary traction-separation curve: Probing the kinetic aspects of the problem
Flemming Ehlers, Université Paris Diderot, France

Key dates

  • Abstract submission deadline (oral):
    February 15th, 2016
  • Abstract acceptance notification:
    April 1st, 2016
  • Abstract submission deadline (poster):
    May 31st, 2016
  • Application deadline for student and post-doc grants:
    July, 18th 2016
  • Early registration deadline:
    September 5th, 2016
  • Image competition deadline
    September 15th, 2016
  • Registration deadline:
    October 7th, 2016