858 citations · 1.9k across the 12 of their papers we have counts for
12 papers
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…
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…
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,…
Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc
Yoyo Hinuma, Shinya Mine, Takashi Toyao +2
Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (EOvac) is a cri…
Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O3
Yoyo Hinuma, Shinya Mine, Takashi Toyao +2
Metal/oxide support perimeter sites are known to provide unique properties because the nearby metal changes the local environment on the support surface. In particular, the electro…
Boundary Plane-Oriented Grain Boundary Model Generation
Yoyo Hinuma, Masanori Kohyama, Shingo Tanaka
This study proposes algorithms for building tilt grain boundary (GB) models with a boundary plane-oriented approach that does not rely on existence of a coincidence site lattice (C…