First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

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	First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond
	Z. J. Fu; G. F. Ji; X. R. Chen; Q. Q. Gou
	2009
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	51 期号:6 页码:1129-1134
摘要	The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the Gruneisen parameter, and the Debye temperature are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship between V/V(0) and pressure, the elastic constants under high pressure are successfully obtained. Especially, the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variations of the thermal expansion a with pressure P and temperature Tare obtained systematically in the ranges of 0-870 GPa and 0-1600 K.
部门归属	[fu zhi-jian; chen xiang-rong; gou qing-quan] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [ji guang-fu] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen xiang-rong] 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;xrchen@126.com
关键词	Density Functional Theory Elastic Constants Thermodynamic Properties Diamond Ab-initio Calculations Vibrational Frequencies High-pressure Bulk Modulus Temperature Constants Exchange Accurate Energy Phase
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WOS记录号	WOS:000267265700031
引用统计	被引频次：31[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/321006/31915
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. J. Fu,G. F. Ji,X. R. Chen,et al. First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond[J]. Communications in Theoretical Physics,2009,51(6):1129-1134.
APA	Z. J. Fu,G. F. Ji,X. R. Chen,&Q. Q. Gou.(2009).First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond.Communications in Theoretical Physics,51(6),1129-1134.
MLA	Z. J. Fu,et al."First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond".Communications in Theoretical Physics 51.6(2009):1129-1134.