Structural, mechanical, thermodynamics properties and phase transition of FeVSb

IMR OpenIR

	Structural, mechanical, thermodynamics properties and phase transition of FeVSb
	B. Kong; B. Zhu; Y. Cheng; L. Zhang; Q. X. Zeng; X. W. Sun
	2011
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	406 期号:15-16 页码:3003-3010
摘要	The structural, mechanical, thermodynamics properties and phase transition of FeVSb are investigated extensively using the first principle calculations and the quasi-harmonic Debye model. From the calculated elastic constants of cubic FeVSb, some other mechanical quantities, such as bulk modulus and Poisson's ratio, are drawn. Surprisingly, it is found that almost all these mechanical quantities are larger than those of CoVSb (Bo Kong et al., J. Alloys Compd. 509 (2011) 2611); the obtained corresponding transition pressure from fcc to hcp is also larger than that of CoVSb. For these distinctions, their complete different electronic and magnetic behaviors in their cubic structures may be responsible. However, in their hexagonal structures, atomic configurations are similar in terms of the analysis of both the ground-state structure and enthalpy-pressure curves. It is also shown that the elastic instability of cubic FeVSb does not appear with pressure upto 120 GPa and should not be a reason for the pressure-induced phase transition. In addition, heat capacity, Debye temperatures, and so on are obtained successfully for cubic FeVSb under the quasi-harmonic Debye model. Furthermore, we attempt to explore the phase diagram of FeVSb with the model. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[kong, bo; zhu, bo; cheng, yan; sun, xiao-wei] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [cheng, yan] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [zhang, lin; sun, xiao-wei] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [zeng, qi-xian] w normal univ, coll phys & elect informat, nanchong 637002, peoples r china.;cheng, y (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;happykongbo@163.com ycheng@scu.edu.cn
关键词	Fevsb Mechanical Properties Thermodynamics Properties Phase Transition Generalized Gradient Approximation Semi-heusler Compounds Ab-initio Calculations Electronic-structure Elastic-constants Thermoelectric-materials Transport-properties Crystals Pressure Gap Instabilities
URL	查看原文
WOS记录号	WOS:000292302700012
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/321006/30434
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Kong,B. Zhu,Y. Cheng,et al. Structural, mechanical, thermodynamics properties and phase transition of FeVSb[J]. Physica B-Condensed Matter,2011,406(15-16):3003-3010.
APA	B. Kong,B. Zhu,Y. Cheng,L. Zhang,Q. X. Zeng,&X. W. Sun.(2011).Structural, mechanical, thermodynamics properties and phase transition of FeVSb.Physica B-Condensed Matter,406(15-16),3003-3010.
MLA	B. Kong,et al."Structural, mechanical, thermodynamics properties and phase transition of FeVSb".Physica B-Condensed Matter 406.15-16(2011):3003-3010.