Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125

Abstract

Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH2.75O0.125 show that O starts diffusing above a critical temperature of Tc~550 K, according to the variance of atom positions regardless of the time step. The original diffusion process at temperatures below Tc has an activation barrier of 0.25 eV. Use of MD simulations with various O and La mass revealed, at above Tc, the coexistence of the 0.25 eV process and an additional diffusion process with an activation barrier of 0.20 eV. The O and La have strongly anharmonic characters.