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Pressure Dependence of Structural and Electronic Properties of Liquid ZnCl2 : An Ab initio Molecular-Dynamics Study
http://hdl.handle.net/2298/18132
http://hdl.handle.net/2298/181322c842491-2dc4-4a52-af4f-6bfb5989a4f8
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PR0013_287-292.pdf (1.2 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 | Pressure Dependence of Structural and Electronic Properties of Liquid ZnCl2 : An Ab initio Molecular-Dynamics Study | |||||
| 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 |
Koura, Akihide
× Koura, Akihide× 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 bonding properties of liquid ZnCl2 under pressure are investigated from first-principles molecular-dynamics simulations in the isobaric-isothermal ensemble. The pressure range covers from 0 to 80 GPa. It is shown that the ZnCl4^2- tetrahedra are considerably deformed under pressure with keeping the nearest-neighbor distance between Zn and Cl atoms almost constant. The average coordination number of Cl atoms around Zn atoms changes from 4 at 0 GPa to about 5 at about 10 Gpa, and increases monotonically with pressure. The Zn-Zn distance is nearly unchanged up to 10 GPa, and begins to decrease under further compression. On the other hand, the Cl-Cl distance with increasing pressure from ambient conditions. | |||||
| 書誌情報 |
en : Physics Reports of Kumamoto University 巻 13, 号 2, p. 287-292, 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 | |||||
