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 |
