Thermodynamic properties of MgO under high pressure from first-principles calculations

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	Thermodynamic properties of MgO under high pressure from first-principles calculations
	L. Y. Lu; Y. Cheng; X. R. Chen; J. Zhu
	2005
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	370 期号:1-4 页码:236-242
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;x.r.chen@tom.com
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34964
专题	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.