Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations

doi:10.1088/1674-0068/24/06/703-710

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	Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
	Liu, Zi-jiang 1,2; Sun, Xiao-wei 2; Zhang, Cai-rong 3; Hu, Jian-bo 4; Song, Ting 2; Qi, Jian-hong 1
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2011-12
卷号	24 期号:6 页码:703-710
关键词	Thermodynamic property Elastic property MgSiO3 perovskite
ISSN号	1674-0068
DOI	10.1088/1674-0068/24/06/703-710
英文摘要	The thermodynamic and elastic properties of magnesium silicate (MgSiO3) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the density functional theory. The obtained equation of state is consistent with the available experimental data. The heat capacity anti the thermal expansion coefficient agree with the observed values and other calculations at high pressures and temperatures. The elastic constants are calculated using the finite strain method. A complete elastic tensor of MgSiO3 perovskite is determined in the wide pressure range. The geologically important quantities: Young's modulus; Poisson's ratio, Debye temperature, and crystal anisotropy, are derived from the calculated data.
资助项目	Chinese Ministry of Education[209127]
WOS研究方向	Physics
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000299580700012
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/35024]
专题	理学院
通讯作者	Liu, Zi-jiang
作者单位	1.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China 2.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China 3.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Peoples R China 4.Tokyo Inst Technol, Mat & Struct Lab, Yokohama, Kanagawa 2268503, Japan
推荐引用方式 GB/T 7714	Liu, Zi-jiang,Sun, Xiao-wei,Zhang, Cai-rong,et al. Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(6):703-710.
APA	Liu, Zi-jiang,Sun, Xiao-wei,Zhang, Cai-rong,Hu, Jian-bo,Song, Ting,&Qi, Jian-hong.(2011).Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations.CHINESE JOURNAL OF CHEMICAL PHYSICS,24(6),703-710.
MLA	Liu, Zi-jiang,et al."Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations".CHINESE JOURNAL OF CHEMICAL PHYSICS 24.6(2011):703-710.