3 papers
cond-mat.mtrl-sci2025
Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential
Yoyo Hinuma
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were direct…
cond-mat.mtrl-sci2025
Neural network potential molecular dynamics simulations of (La,Ce,Pr,Nd)0.95(Mg,Zn,Pb,Cd,Ca,Sr,Ba)0.05F2.95
Yoyo Hinuma
Tysonite structure fluorides doped with divalent cations, represented by Ce0.95Ca0.05F2.95, are a class of good F- ion conductors together with fluorite-structured compounds. Compu…
cond-mat.mtrl-sci2024
Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125
Yoyo Hinuma
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,…