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Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure
http://hdl.handle.net/10228/00007039
http://hdl.handle.net/10228/000070393fd08acb-7825-4084-ab08-09d6345ca11e
| 名前 / ファイル | ライセンス | アクション |
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AIPA8_015008.pdf (2.9 MB)
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| アイテムタイプ | 学術雑誌論文 = Journal Article(1) | |||||||||||||
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| 公開日 | 2019-02-19 | |||||||||||||
| 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 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure | |||||||||||||
| 言語 | en | |||||||||||||
| 言語 | ||||||||||||||
| 言語 | eng | |||||||||||||
| 著者 |
飯久保, 智
× 飯久保, 智× Shimoyama, K.× 河野, 翔也
WEKO
23857
× Fujii, M.× Yamamoto, K.× Matsushita, M.× Shinmei, T.× Higo, Y.× Ohtani, H. |
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | By combining theoretical predictions and in-situ X-ray diffraction under high pressure, we found a novel stable crystal structure of Li3PS4 under high pressures. At ambient pressure, Li3PS4 shows successive structural transitions from γ-type to β-type and from β-type to α type with increasing temperature, as is well established. In this study, an evolutionary algorithm successfully predicted the γ-type crystal structure at ambient pressure and further predicted a possible stable δ-type crystal structures under high pressure. The stability of the obtained structures is examined in terms of both static and dynamic stability by first-principles calculations. In situ X-ray diffraction using a synchrotron radiation revealed that the high-pressure phase is the predicted δ-Li3PS4 phase. | |||||||||||||
| 言語 | en | |||||||||||||
| 書誌情報 |
en : AIP Advances 巻 8, 号 1, p. 015008-1-015008-9, 発行日 2018-01-09 |
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| 出版社 | ||||||||||||||
| 出版者 | AIP Publishing | |||||||||||||
| 言語 | en | |||||||||||||
| DOI | ||||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | info:doi/10.1063/1.5011401 | |||||||||||||
| 日本十進分類法 | ||||||||||||||
| 主題Scheme | NDC | |||||||||||||
| 主題 | 459 | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | EISSN | |||||||||||||
| 収録物識別子 | 2158-3226 | |||||||||||||
| 著作権関連情報 | ||||||||||||||
| 権利情報Resource | http://creativecommons.org/licenses/by/4.0/ | |||||||||||||
| 権利情報 | Copyright (c) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/1.5011401 | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | VoR | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||
| 査読の有無 | ||||||||||||||
| 値 | yes | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/330_ja.html | |||||||||||||
| 論文ID（連携） | ||||||||||||||
| 値 | 10310114 | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 6658 | |||||||||||||
