Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH(0.67) under pressure

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	Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH(0.67) under pressure
	B. Kong; X. R. Chen; L. C. Cai; G. F. Ji
	2010
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	50 期号:1 页码:105-113
摘要	The structural, electronic, elastic properties and stabilities of hexagonal prototype alloy ZrNiAl and its saturated hydride ZrNiAlH(0.67) 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 data. Partial covalent characters on ZrNiAl and ZrNiAlH(0.67) are verified by the calculations of PDOS (partial density of states) and overlap population. Band structures show both ZrNiAl and ZrNiAlH(0.67) belong to metals. The elastic constants and their pressure dependences are calculated using the static finite strain technique. From the analysis of the mechanical stabilities, hexagonal ZrNiAl is unstable at higher pressure than 29.34 GPa: that its hydride ZrNiAlH(0.67) is stable up to 50 GPa is similar with the experimental result of isostructural LaNilnD(1.63-x). Hydrogenation not only leads to strong lattice anisotropy but also leads to strong mechanical anisotropy. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[kong, b.; chen, x. -r.] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [chen, x. -r.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai, l. -c.; ji, g. -f.] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;x.r.chen@tom.com
关键词	Generalized Gradient Approximation Zrnial And Zrnialh(0.67) Electronic Structure Elastic Properties Magnetic-properties Crystals Instabilities Constants
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31183
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,L. C. Cai,et al. Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH(0.67) under pressure[J]. Computational Materials Science,2010,50(1):105-113.
APA	B. Kong,X. R. Chen,L. C. Cai,&G. F. Ji.(2010).Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH(0.67) under pressure.Computational Materials Science,50(1),105-113.
MLA	B. Kong,et al."Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH(0.67) under pressure".Computational Materials Science 50.1(2010):105-113.