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Polymerization transition in liquid AsS under pressure: An ab initio molecular dynamics study
http://hdl.handle.net/2298/25243
http://hdl.handle.net/2298/2524300dade01-7af5-451d-96e3-c22bb1df7bfe
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB.84.224202_l-AsS-underP.pdf (879.4 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2012-07-30 | |||||
| タイトル | ||||||
| タイトル | Polymerization transition in liquid AsS under pressure: An ab initio molecular dynamics study | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ | journal article | |||||
| 著者 |
大村, 訓史
× 大村, 訓史× 下條, 冬樹 |
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| 別言語の著者 |
大村, 訓史
× 大村, 訓史× 下條, 冬樹 |
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| 内容記述 | ||||||
| 内容記述 | We study the pressure dependence of the structural and electronic properties of liquid AsS by ab initio molecular dynamics simulations.We confirm that liquid AsS consists of As4S4 molecules at ambient pressure, as in the crystalline state.With increasing pressure, a structural transition from molecular to polymeric liquid occurs near 2 GPa, which is eventually followed by metallization. The pressure dependence of the density and diffusion coefficients changes qualitatively with this transition. We find that, during metallization in the polymeric phase at higher pressures, the remnants of covalent interactions between atoms play an important role in the dynamics, i.e., the As-S bond length becomes longer with increasing pressure and the diffusion coefficients have a local maximum near 5 GPa. When the pressure approaches about 15 GPa, the covalent nature of the liquid becomes quite weak. These results explain recent experiments on the pressure dependence of the viscosity. |
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| 書誌情報 |
Physical Review B : Condensed Matter and Materials Physics 巻 84, 号 22, p. 224202, 発行年 2011-12-11 |
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| ISSN | ||||||
| 収録物識別子 | 1098-0121 | |||||
| DOI | ||||||
| 関連タイプ | isIdenticalTo | |||||
| 関連識別子 | 10.1103/PhysRevB.84.224202 | |||||
| 権利 | ||||||
| 権利情報 | © American Physical Society 2011 | |||||
| フォーマット | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | application/pdf | |||||
| フォーマット | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | application/pdf | |||||
| 形態 | ||||||
| 879385 bytes | ||||||
| 形態 | ||||||
| 58319 bytes | ||||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 日本十進分類法 | ||||||
| 主題Scheme | NDC | |||||
| 主題 | 420 | |||||
| 出版者 | ||||||
| 出版者 | American Physical Society | |||||
| 資源タイプ | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 論文(Article) | |||||
| 資源タイプ・ローカル | ||||||
| 雑誌掲載論文 | ||||||
| 資源タイプ・NII | ||||||
| Journal Article | ||||||
| 資源タイプ・DCMI | ||||||
| text | ||||||
| 資源タイプ・ローカル表示コード | ||||||
| 01 | ||||||
| URL | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | http://prb.aps.org/abstract/PRB/v84/i22/e224202 | |||||
