The 9th International Conference on Multiscale Materials Modeling

講演情報

Symposium

N. Towards Experimentally Relevant Time Scales: Methods for Extending Atomistic Simulation Times and Their Applications in Material Science

[SY-N3] Symposium N-3

2018年10月31日(水) 14:00 〜 15:30 Room4

Chair: Arthur F. Voter(Los Alamos National Lab, United States of America)

[SY-N3] Hydrogen diffusion in TiHx: insights from PRD accelerated QMD

Ivan Novoselov1,2, Alexey Yanilkin1 (1.Dukhov Research Institute of Automatics, Russia, 2.Moscow Institute of Physics and Technology, Russia)

TiHx is of practical interest due to high volume concentration of hydrogen, and for many applications its diffusion properties should be established with confidence. We investigate the mechanisms of diffusion, and calculate corresponding rates in the framework of quantum molecular dynamics (QMD). However, time scales accessible to conventional QMD are very limited. It therefore can be employed only at very high temperatures, where no experimental data is available. In order to explore diffusion at lower temperatures, we accelerate QMD simulations via parallel replica dynamics algorithm (PRD). Application of PRD allows to reveal different mechanisms of hydrogen diffusion in TiHx, and also makes it possible to perform direct comparison with experiment