Phase transition and thermodynamic properties of SrS via first-principles calculations

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	Phase transition and thermodynamic properties of SrS via first-principles calculations
	Y. Cheng; L. Y. Lu; O. H. Jia; X. R. Chen
	2008
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	17 期号:4 页码:1355-1359
摘要	The phase transition of SrS from NaCl structure (B1) to CsCl structure (B2) is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic proper-ties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties (including specific heat capacity, the Debye temperature, thermal expansion and Gruneisen parameter) have also been obtained successfully.
部门归属	[cheng yan; lu lai-yu; jia ou-he; chen xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [jia ou-he; chen xiang-rong] china acad engn phys, lab shock wave & detonat phys res, inst fluid phys, 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, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Phase Transition Thermodynamic Properties Srs Pressure Solids Srte Sulfides
URL	查看原文
WOS记录号	WOS:000255096900033
引用统计	被引频次：32[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/321006/32692
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Cheng,L. Y. Lu,O. H. Jia,et al. Phase transition and thermodynamic properties of SrS via first-principles calculations[J]. Chinese Physics B,2008,17(4):1355-1359.
APA	Y. Cheng,L. Y. Lu,O. H. Jia,&X. R. Chen.(2008).Phase transition and thermodynamic properties of SrS via first-principles calculations.Chinese Physics B,17(4),1355-1359.
MLA	Y. Cheng,et al."Phase transition and thermodynamic properties of SrS via first-principles calculations".Chinese Physics B 17.4(2008):1355-1359.