First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors

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	First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors
	S. Q. Wang; H. Q. Ye; S. Yip
	2006
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	18 期号:2 页码:395-409
摘要	We investigate the stress-strain relationship and elastic stability of zinc-blende GaP, GaN, InP and BN lattices under hydrostatic pressure by first-principles calculation. A simple and direct ab initio implementation for studying the mechanical properties of cubic crystals is developed. The four phases' full-set stress-strain coefficients in wide pressure ranges are theoretically calculated. The fundamental mechanism of elastic stability and the origin of phase transformation under hydrostatic pressure are explored. We found that the abilities for most of these lattices are enhanced to sustain axial strain but weaken to shear strain under higher pressure. The conditions of lattice stability are analysed using both the thermodynamic work-energy criterion and the elastic-stiffness criteria. We show that the lattice collapse of the perfect crystals is caused by the disappearance of their bulk moduli under volume dilation. Lattice defects are considered to be the main reason causing phase transformation under pressure. The correlation between the phonon softening and the variation of elastic coefficients is studied. The pressure dependence of the Kleinman internal strain parameter and its relationship to elastic stability is also explored.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. mit, dept nucl engn, cambridge, ma 02139 usa.;wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;sqwang@imr.ac.cn
关键词	Induced Phase Transitions Iii-v Semiconductors Homogeneous Crystals Lattice Instability Lonsdaleite Phases Ideal Strength Finite Strain Constants Si Silicon
URL	查看原文
WOS记录号	WOS:000235044800004
引用统计	被引频次：14[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/321006/34524
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Q. Wang,H. Q. Ye,S. Yip. First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors[J]. Journal of Physics-Condensed Matter,2006,18(2):395-409.
APA	S. Q. Wang,H. Q. Ye,&S. Yip.(2006).First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors.Journal of Physics-Condensed Matter,18(2),395-409.
MLA	S. Q. Wang,et al."First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors".Journal of Physics-Condensed Matter 18.2(2006):395-409.