WEKO3
アイテム
Ab initio molecular dynamics study of isotope effects in lithium-ion conductors
https://repo.qst.go.jp/records/80579
https://repo.qst.go.jp/records/80579a2db9416-7387-452b-8bc0-8931d0d72102
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-09-29 | |||||
| タイトル | ||||||
| タイトル | Ab initio molecular dynamics study of isotope effects in lithium-ion conductors | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Morita, Kenji
× Morita, Kenji× Hoshino, Tsuyoshi× Kenji, Morita× Tsuyoshi, Hoshino |
|||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We investigate isotope effects of lithium-ion diffusion in Lithium-ion conductors using ab initio computational methods in light of recently proposed novel lithium isotope separation technology based on ionic conductors. Using ab initio molecular dynamics simulations, we compute the diffusion coefficients D6(7) of 6Li+ (7Li+) in tetragonal Li7La3Zr2O12 and Li10GeP2S12 as a slow Li+-ion conductor and a fast Li+-ion conductor, respectively. We note that careful uncertainty estimations in the molecular dynamics simulations would be necessary to extract many-body effects on the diffusion coefficient ratio D6/D7 beyond the canonical value given by the transition-state theory. Numerical results for Li10GeP2S12 indicate that the isotope effect depends on the migration path. Specifically, the faster diffusion path along the c−axis exhibits a stronger isotope effect that is also temperature dependent, whereas the diffusion on the ab−plane shows a relatively weaker and temperature-independent effect. We introduce the probability distribution of the ionic displacement to reveal distinct differences in the ion-diffusion mechanism. | |||||
| 書誌情報 |
Solid State Ionics 巻 355, p. 115434, 発行日 2020-09 |
|||||
| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0167-2738 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.ssi.2020.115434 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.sciencedirect.com/science/article/abs/pii/S0167273820304884 | |||||
