Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb

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	Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb
	B. Kong; X. R. Chen; J. X. Yu; C. L. Cai
	2011
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	509 期号:5 页码:2611-2616
摘要	The structural, elastic properties and the pressure-induced phase transition of 'half-Heusler' alloy CoVSb are investigated using the pseudopotential plane wave method within the generalized gradient approximation (GGA). The calculated structural parameters are in good agreement with the available experimental and theoretical data. The elastic constants and their pressure dependences of 'half-Heusler' cubic CoVSb are calculated using the static finite strain technique, and are presented for the first time together with the theoretical pressure-induced phase transition. The research of phase transition and the calculations of electronic structures show that the 'half-Heusler' cubic CoVSb transforms to normal hexagonal CoVSb with atomic configurations I and II at about 13.5 and 78.0 GPa, respectively at OK. Combining the analysis of ground-state structures, it is concluded that the 'half-Heusler' cubic CoVSb mainly transforms to hexagonal CoVSb with atomic configuration I at a relative lower pressure. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[kong, bo; chen, xiang-rong; yu, jing-xin] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai, cang-ling] china acad engn phys, lab shock wave & detonat phys res, inst fluid phys, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;kong79@yeah.net x.r.chen@tom.com
关键词	Covsb Elastic Properties Pressure-induced Phase Transition Generalized Gradient Approximation Electronic-structure Metallic Ferromagnet Physical-properties Room-temperature Thin-films Crystals Magnetoresistance Semiconductor Instabilities Constants
URL	查看原文
WOS记录号	WOS:000287167700235
引用统计	被引频次：28[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/321006/30433
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Kong,X. R. Chen,J. X. Yu,et al. Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb[J]. Journal of Alloys and Compounds,2011,509(5):2611-2616.
APA	B. Kong,X. R. Chen,J. X. Yu,&C. L. Cai.(2011).Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb.Journal of Alloys and Compounds,509(5),2611-2616.
MLA	B. Kong,et al."Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb".Journal of Alloys and Compounds 509.5(2011):2611-2616.