[SY-N3] Symposium N-3

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

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

TiH_x 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 TiH_x, and also makes it possible to perform direct comparison with experiment