キーワード: first-principles calculation
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4 件のレコードが見つかりました。 1件目から4件目まで表示します。

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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
ジャーナル論文
著者
Randy Jalem (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kazunori Takada (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Hitoshi Onodera (author) (この著者で検索)
;
Shuhei Yoshida (author) (この著者で検索)
キーワード
all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
刊行年月日
2024-10-28
更新時刻
2025-10-28 08:30:19 +0900
MaterTodayComm55(2026)115937.pdf
First-principles study on the stability of interstitial carbon and nitrogen and their influence on the plastic deformation mechanisms in a Co–Cr–W–Ni quaternary alloy
ジャーナル論文
著者
Kai Hiyama (author) (この著者で検索)
;
Nana Ito (author) (この著者で検索)
;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kyosuke Ueda (author) (この著者で検索)
;
Takayuki Narushima (author) (この著者で検索)
キーワード
Co-Cr-W-Ni alloy, biomaterial, first-principles calculation
刊行年月日
2026-08-17
更新時刻
2026-08-28 14:08:19 +0900
出版版：2024_PhysChemChemPhys_26_20251.pdf
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
ジャーナル論文
著者
Shengzhou Li (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ayako Nakata (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
刊行年月日
2024-06-21
更新時刻
2024-08-31 08:30:29 +0900
McGaughey et al. 2025 - Phonon Olympics - Phonon property and lattice thermal conductivity benchmarking from open-source packages.pdf
Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages
ジャーナル論文
著者
Alan J. H. McGaughey (author) (この著者で検索)
ORCID ;
Lucas Lindsay (author) (この著者で検索)
ORCID ;
Hua Bao (author) (この著者で検索)
ORCID ;
Tomu Hamakawa (author) (この著者で検索)
ORCID ;
Rinkle Juneja (author) (この著者で検索)
ORCID ;
Shouhang Li (author) (この著者で検索)
ORCID ; ORCID ;
Ryota Masuki (author) (この著者で検索)
;
Fanchen Meng (author) (この著者で検索)
ORCID ;
Han Meng (author) (この著者で検索)
;
Tribhuwan Pandey (author) (この著者で検索)
ORCID ;
Cheng Shao (author) (この著者で検索)
ORCID ;
Junichiro Shiomi (author) (この著者で検索)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ;
Ao Wang (author) (この著者で検索)
ORCID ;
Xinyu Zhang (author) (この著者で検索)
ORCID
キーワード
phonon, first-principles calculation, lattice thermal conductivity
刊行年月日
2025-10-07
更新時刻
2025-11-13 12:30:10 +0900
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