Thermodynamic properties of MgO under high pressure from first-principles calculations
文献类型：期刊论文
| 作者 | L. Y. Lu ; Y. Cheng ; X. R. Chen ; J. Zhu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2005 |
| 卷号 | 370期号:1-4页码:236-242 |
| 关键词 | equations of state thermodynamic properties generalized gradient approximation MgO alkaline-earth oxides equation-of-state ab-initio thermal-expansion high-temperature magnesium-oxide elasticity periclase gpa crystals |
| ISSN号 | 0921-4526 |
| 中文摘要 | The equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method. The obtained results are consistent with the experimental data and those calculated by others. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V-0 on pressure P, cell volume V on temperature T, and Debye temperature Theta and specific heat C-V on pressure P are successfully obtained. The variation of the thermal expansion alpha with temperature and pressure is investigated, which shows the temperature has hardly any effect on the thermal expansion alpha at higher pressure. (c) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34964]  |
| 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 | L. Y. Lu,Y. Cheng,X. R. Chen,et al. Thermodynamic properties of MgO under high pressure from first-principles calculations[J]. Physica B-Condensed Matter,2005,370(1-4):236-242. |
| APA | L. Y. Lu,Y. Cheng,X. R. Chen,&J. Zhu.(2005).Thermodynamic properties of MgO under high pressure from first-principles calculations.Physica B-Condensed Matter,370(1-4),236-242. |
| MLA | L. Y. Lu,et al."Thermodynamic properties of MgO under high pressure from first-principles calculations".Physica B-Condensed Matter 370.1-4(2005):236-242. |
入库方式： OAI收割
来源：金属研究所
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