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Ab initio molecular-dynamics study of structural, bonding, and dynamic properties of liquid B2 O3 under pressure
http://hdl.handle.net/2298/18848
http://hdl.handle.net/2298/18848f1911859-e533-4048-a8ae-9fb7cc22e79f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevB.81.014208_r.pdf (558.9 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2011-05-13 | |||||
| タイトル | ||||||
| タイトル | Ab initio molecular-dynamics study of structural, bonding, and dynamic properties of liquid B2 O3 under pressure | |||||
| 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 | The structural, bonding, and dynamic properties of liquid boron oxide, B2 O3, under pressure are studied by ab initio molecular-dynamics simulations. To investigate the pressure dependence of the static structure, we obtain the structure factors, the pair distribution functions, and the distribution of the coordination numbers as a function of pressure. Planar BO3 units are hardly deformed under pressures up to about 3 GPa, and the number of tetrahedral BO4 units increases gradually under further compression. The bond-overlap populations and the Mulliken charges as well as the electronic density of states show that the covalent character is well preserved in the liquid state up to at least 200 GPa, although bond weakening occurs due to the increase in the coordination number. When the temperature is relatively low, the self-diffusion coefficients of boron and oxygen have a maximum at about 10 GPa because the concerted reactions, which enhance the atomic diffusion, occur more frequently with the increase in pressure below 10 GPa and are suppressed at higher pressures. The maximum behavior of the diffusivity becomes weaker with increasing temperature. A remarkable feature of the dynamic properties is that, under higher pressures over 20 GPa, the diffusivity of oxygen becomes much smaller than that of boron, regardless of temperature, while the former is slightly larger than the latter at lower pressures. Detailed discussions on the microscopic origin of this anomalous pressure dependence of the diffusivity are given. | |||||
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics 巻 81, 号 1, 発行年 2010-01-19 |
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| DOI | ||||||
| 関連タイプ | isIdenticalTo | |||||
| 関連識別子 | 10.1103/PhysRevB.81.014208 | |||||
| 権利 | ||||||
| 権利情報 | © 2010 The American Physical Society | |||||
| 情報源(ISSN) | ||||||
| 関連名称 | 10980121 | |||||
| フォーマット | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | application/pdf | |||||
| 形態 | ||||||
| 558901 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 | |||||
| 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/v81/i1/e014208 | |||||
