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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
Corresponding AuthorChen, X. -R.(x.r.chen@tom.com)
2010-11-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume50Issue:1Pages:105-113
AbstractThe 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.
KeywordGeneralized gradient approximation ZrNiAl and ZrNiAlH0.67 Electronic structure Elastic properties
Funding OrganizationNational 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
DOI10.1016/j.commatsci.2010.07.013
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000284250700014
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/101477
Collection中国科学院金属研究所
Corresponding AuthorChen, X. -R.
Affiliation1.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
Recommended Citation
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.
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