Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium

Kimizuka, Hajime*; Thomsen, B.; Shiga, Motoyuki

Journal of Physics; Energy (Internet), 4(3), p.034004_1 - 034004_13, 2022/07

https://doi.org/10.1088/2515-7655/ac7e6b

Artificial neural network-based interatomic potential for a system of palladium and hydrogen was developed, and path integral molecular dynamics simulations were performed to study the quantum diffusion of hydrogen isotopes in palladium crystals. Diffusion coefficients of light and heavy hydrogen were calculated over a wide temperature range of 50-1500 K to clarify the difference in diffusion mechanisms at low and high temperatures.