Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH0.67 under pressure

doi:10.1016/j.commatsci.2010.07.013

IMR OpenIR

	Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH0.67 under pressure
	Kong, B.1; Chen, X. -R.1,2; Cai, L. -C.3; Ji, G. -F.3
通讯作者	Chen, X. -R.(x.r.chen@tom.com)
	2010-11-01
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 ZrNiAlH0.67 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 ZrNiAlH0.67 are verified by the calculations of PDOS (partial density of states) and overlap population. Band structures show both ZrNiAl and ZrNiAlH0.67 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 ZrNiAlH0.67 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.
关键词	Generalized gradient approximation ZrNiAl and ZrNiAlH0.67 Electronic structure Elastic properties
资助者	National Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education ; State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology
DOI	10.1016/j.commatsci.2010.07.013
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10776022] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080] ; State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology[GCTKF2010017]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000284250700014
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：7[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/321006/101477
专题	中国科学院金属研究所
通讯作者	Chen, X. -R.
作者单位	1.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610064, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China
推荐引用方式 GB/T 7714	Kong, B.,Chen, X. -R.,Cai, L. -C.,et al. Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH0.67 under pressure[J]. COMPUTATIONAL MATERIALS SCIENCE,2010,50(1):105-113.
APA	Kong, B.,Chen, X. -R.,Cai, L. -C.,&Ji, G. -F..(2010).Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH0.67 under pressure.COMPUTATIONAL MATERIALS SCIENCE,50(1),105-113.
MLA	Kong, B.,et al."Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH0.67 under pressure".COMPUTATIONAL MATERIALS SCIENCE 50.1(2010):105-113.