| 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 Author | Chen, X. -R.(x.r.chen@tom.com) |
| 2010-11-01 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 50Issue:1Pages:105-113 |
| Abstract | 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. |
| Keyword | Generalized gradient approximation ZrNiAl and ZrNiAlH0.67 Electronic structure Elastic properties |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000284250700014 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/101477 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Chen, X. -R. |
| Affiliation | 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 |
| 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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