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
刊名	Physica B-Condensed Matter
	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	://WOS:000234057800032
公开日期	2012-04-14
内容类型	期刊论文
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.