First-principles calculations for elastic properties of the rocksalt structure MgO
文献类型：期刊论文
| 作者 | J. Z. Zhao ; L. Y. Lu ; X. R. Chen ; Y. L. Bai |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 387期号:1-2页码:245-249 |
| 关键词 | elastic constants high pressure generalized gradient approximation MgO alkaline-earth oxides single-crystal mgo equation-of-state ab-initio high-pressure magnesium-oxide lower-mantle temperature dynamics solids |
| ISSN号 | 0921-4526 |
| 中文摘要 | The thermoclasticity of rocksalt (RS) structure MgO is investigated by ab initio plane-wave pseudopotential density functional theory method and the quasi-harmonic Debye model. The obtained lattice constant, aggregate elastic moduli, pressure derivative of isothermal bulk modulus and elastic constants are well consistent with the experimental data and other theoretical results. Moreover, the pressure dependences of individual elastic modulus at 300 and 800 K are also discussed. It is shown that, at 300 K, the Debye temperatures from our obtained elastic constants are well consistent with other theoretical results. The Debye temperature increases nonlinearly with increasing pressure. (c) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34069]  |
| 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 | J. Z. Zhao,L. Y. Lu,X. R. Chen,et al. First-principles calculations for elastic properties of the rocksalt structure MgO[J]. Physica B-Condensed Matter,2007,387(1-2):245-249. |
| APA | J. Z. Zhao,L. Y. Lu,X. R. Chen,&Y. L. Bai.(2007).First-principles calculations for elastic properties of the rocksalt structure MgO.Physica B-Condensed Matter,387(1-2),245-249. |
| MLA | J. Z. Zhao,et al."First-principles calculations for elastic properties of the rocksalt structure MgO".Physica B-Condensed Matter 387.1-2(2007):245-249. |
入库方式： OAI收割
来源：金属研究所
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