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Ab initio Molecular-Dynamics Study of Atomic Diffusion in Liquid GeO2 and SrGeO3 under Pressure
http://hdl.handle.net/2298/18131
http://hdl.handle.net/2298/181318da94999-8f73-424c-8734-7ca60fb6b060
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PR0013_279-286.pdf (1.5 MB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2011-02-28 | |||||
| タイトル | ||||||
| タイトル | Ab initio Molecular-Dynamics Study of Atomic Diffusion in Liquid GeO2 and SrGeO3 under Pressure | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ | departmental bulletin paper | |||||
| 著者 |
大村, 訓史
× 大村, 訓史× 下條, 冬樹 |
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| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | The dynamic properties of liquids GeO2 and SrGeO3 are studied by ab initio molecular-dynamics simulations. We clarify the microscopic diffusion mechanisms in liquids GeO2 and SrGeO3. In both liquids, at ambient pressure, non-bridging oxygen double bonded to only one germanium plays a key role in the atomic diffusion mechanism. It is found that, in liquid SrGeO3, which has non-bridging oxygen in the equilibrium state, atomic diffusion is possible without generating overcoordinated atoms at ambient pressure, in contrast to the fact that the overcoordinated atoms are always needed for the formation of non-bridging oxygens in liquid GeO2. When pressure increases, only liquid GeO2 has a diffusion maximum, because the atomic diffusion occurs with a concerted reaction under higher pressures, while the diffusion coefficients decrease monotonically with pressure in liquid SrGeO3. | |||||
| 書誌情報 |
en : Physics Reports of Kumamoto University 巻 13, 号 2, p. 279-286, 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 | |||||
| 日本十進分類法 | ||||||
| 主題Scheme | NDC | |||||
| 主題 | 431 | |||||
| 出版者 | ||||||
| 出版者 | 熊本大学 | |||||
| 言語 | ja | |||||
