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Ab initio Molecular-Dynamics Study of Structural and Electronic Properties of Liquid MgSiO3 under Pressure
http://hdl.handle.net/2298/18133
http://hdl.handle.net/2298/181334ea8778c-b31a-4666-bf43-c4b0779bb662
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PR0013_293-299.pdf (1.5 MB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
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| 公開日 | 2011-02-28 | |||||
| タイトル | ||||||
| タイトル | Ab initio Molecular-Dynamics Study of Structural and Electronic Properties of Liquid MgSiO3 under Pressure | |||||
| 言語 | en | |||||
| 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 | departmental bulletin paper | |||||
| 著者 |
Yoshimura, Ryo
× Yoshimura, Ryo× 大村, 訓史× 下條, 冬樹 |
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| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | The structural and electronic properties of liquid MgSiO3 under pressure are investigated by ab initio molecular-dynamics simulations. At ambient pressure, most Si atoms have the same coordination even in the liquid state as in the crystallie phase, i.e., each Si atoms is bonded to two bridging oxygens twofold-coordinated to Si, and two nonbridging oxygens onefold-coodinated to Si. It is found that the structural defects, such as fivefold-or threefold-coordinated Si atoms, are always formed with the rearrangement of Si-O covalent bonds in the atomic diffusion processes. The population analysis clarifies that maximum of the diffusivity in the pressure dependence is originated from the increasing of the number of defects under compression. | |||||
| 書誌情報 |
en : Physics Reports of Kumamoto University 巻 13, 号 2, p. 293-299, 発行年 2010 |
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| ISSN | ||||||
| 収録物識別子 | 0303-4070 | |||||
| NCID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA00774081 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| 日本十進分類法 | ||||||
| 主題Scheme | NDC | |||||
| 主題 | 428 | |||||
| 出版者 | ||||||
| 出版者 | 熊本大学 | |||||
| 言語 | ja | |||||
