Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures
文献类型：期刊论文
| 作者 | H. F. Song ; H. F. Liu ; E. Tian |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 19期号:45 |
| 关键词 | total-energy calculations augmented-wave method equation-of-state phase-transformation molecular-dynamics thermal-properties mgsio3 perovskite elastic-constants lattice-dynamics beryllium-oxide |
| ISSN号 | 0953-8984 |
| 中文摘要 | We present a first-principles scheme to study the structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures, based on our recently developed modified mean-field potential (MMFP) approach. By taking the effect of the structural parameters on the free energy into account, we investigate the ground-state properties of BeO at ambient conditions, structural parameters varying with temperature and pressure, thermal equation of state, and Hugoniot curve. The calculated properties are in good agreement with available experimental data and other theoretical results. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33813]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. F. Song,H. F. Liu,E. Tian. Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures[J]. Journal of Physics-Condensed Matter,2007,19(45). |
| APA | H. F. Song,H. F. Liu,&E. Tian.(2007).Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures.Journal of Physics-Condensed Matter,19(45). |
| MLA | H. F. Song,et al."Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures".Journal of Physics-Condensed Matter 19.45(2007). |
入库方式： OAI收割
来源：金属研究所
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