Keyword: molecular dynamics simulations
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2 records found.

manuscript_LZON_rev1_clean.pdf
First‐Principles Study on the Interfacial Cathode‐Contact Stability and Li Diffusivity of N‐Doped Li 6 Zr 2 O 7 for All‐Solid‐State Li‐Ion Batteries
Article
Creator
Randy Jalem SAMURAI ORCID ; Yoshitaka Tateyama SAMURAI ORCID ; Kazunori Takada SAMURAI ORCID ; Tetsuya Yamada ; Katsuya Teshima
Keyword
all solid state batteries, lithium ion conductors, solid electrolytes, cathode coatings, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials, solid hetero-interface modeling
Date published
2025-10-01
Updated at
2025-12-19 08:30:58 +0900
LLNOF_es1_rev_v3.pdf
Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study
Article
Creator
Randy Jalem SAMURAI ORCID ; Kazunori Takada SAMURAI ORCID ; Hitoshi Onodera ; Shuhei Yoshida
Keyword
all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
Date published
2024-10-28
Updated at
2025-10-28 08:30:19 +0900