Molecular dynamics study of a V2O5 crystal

被引：5

作者：

Chiba, H ^{[1
]}

Nishidate, K

Baba, M

Kumagai, N

Sato, T

Nishikawa, K

机构：

[1] Iwate Univ, Fac Engn, Dept Elect & Elect Engn, Morioka, Iwate 0208551, Japan

[2] Iwate Univ, Fac Engn, Dept Appl Chem & Mol Sci, Morioka, Iwate 0208551, Japan

[3] Hirosaki Univ, Fac Sci & Technol, Dept Mat Sci & Technol, Hirosaki, Aomori 0368561, Japan

[4] Kanazawa Univ, Fac Sci, Dept Computat Sci, Kanazawa, Ishikawa 9201192, Japan

来源：

SOLID STATE COMMUNICATIONS | 1999年 / 110卷 / 09期

关键词：

nanostructures; semiconductors; crystal structure and symmetry; thermodynamic properties;

D O I：

10.1016/S0038-1098(99)00102-7

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

V2O5 crystal has been simulated by means of molecular dynamics calculational method. A new simple interatomic potential model for the crystal was developed so that the crystal structure remains quite stable for all the simulation time steps. The averaged distribution of O-V-O bond angles in the simulation was compared with the experimental data. Finally, the model was applied to simulate the diffusion dynamics of oxygen atoms in the crystal. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：497 / 502

页数：6

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