◆ Journal of Materials Chemistry A2026-01-01· Molecular dynamics
Elucidation of superionic conduction in K <sub>2</sub> NiF <sub>4</sub> -type Ba–Li oxyhydrides from a first-principles molecular dynamics study
Jun Haruyama, Fumitaka Takeiri, Genki Kobayashi, Osamu Sugino
原始摘要（英文原文）· Original abstract
The microscopic hydride-ion (H − ) dynamics and superionic conduction characteristics of K 2 NiF 4 -type oxyhydrides, Ba 1.75 LiH 2.7 O 0.9 , were investigated by first-principles molecular dynamics simulations.
Elucidation of superionic conduction in K <sub>2</sub> NiF <sub>4</sub> -type Ba–Li oxyhydrides from a first-principles molecular dynamics study — 科研速览 Science Skim