First-principles calculations for elastic properties of the rocksalt structure MgO

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	First-principles calculations for elastic properties of the rocksalt structure MgO
	J. Z. Zhao; L. Y. Lu; X. R. Chen; Y. L. Bai
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	387 期号:1-2 页码:245-249
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. yibin univ, dept sci & technol elect informat, yibin 644000, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
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
URL	查看原文
WOS记录号	WOS:000243886100040
引用统计	被引频次：26[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34069
专题	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.