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
Source Publication	Physica B-Condensed Matter
ISSN	0921-4526
Volume	370 Issue:1-4 Pages:236-242
Abstract	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.
description.department	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
Keyword	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
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/34964
Collection	中国科学院金属研究所
Recommended Citation 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.

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