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The first-principles calculations for the elastic properties of Zr2Al under compression
Yuan, Xiao-Li1,2,3,4; Wei, Dong-Qing2,3,4; Chen, Xiang-Rong1,5; Zhang, Qing-Ming6; Gong, Zi-Zheng7
Corresponding AuthorChen, Xiang-Rong(x.r.chen@tom.com)
2011-01-21
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume509Issue:3Pages:769-774
AbstractThe first-principles calculations were applied to investigate the structural, elastic constants of Zr2Al alloy with increasing pressure. These properties are based on the plane wave pseudopotential density functional theory (OFT) method within the generalized gradient approximation (GGA) for exchange and correlation. The result of the heat of formation of Zr2Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr2Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr2Al. Moreover, the elastic constants of Zr2Al increase monotonically and the anisotropies decrease with the increasing pressure. Finally, it is observed that Zr d electrons are mainly contributed to the density of states at the Fermi level. (C) 2010 Elsevier B.V. All rights reserved.
KeywordElastic properties Electronic band structure Density functional theory Zr2Al
Funding OrganizationNational Natural Science Foundation of China ; The Specialized Research Fund for the Doctoral Program of Higher Education ; State Key laboratory of Explosion Science and Technology, Beijing Institute of Technology ; National Basic Research Program of China
DOI10.1016/j.jallcom.2010.09.084
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10776022] ; National Natural Science Foundation of China[20773085] ; The Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080] ; State Key laboratory of Explosion Science and Technology, Beijing Institute of Technology[KFJJ09-02] ; National Basic Research Program of China[2010CB731600]
WOS Research AreaChemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000285318400040
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:31[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104329
Collection中国科学院金属研究所
Corresponding AuthorChen, Xiang-Rong
Affiliation1.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China
2.Coll Life Sci & Biotechnol, Shanghai 200240, Peoples R China
3.Res Ctr Astronaut, Shanghai 200240, Peoples R China
4.Shanghai Jiao Tong Univ, Shanghai 200240, Peoples R China
5.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
6.Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
7.Chinese Acad Space Sci, Beijing 100094, Peoples R China
Recommended Citation
GB/T 7714
Yuan, Xiao-Li,Wei, Dong-Qing,Chen, Xiang-Rong,et al. The first-principles calculations for the elastic properties of Zr2Al under compression[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2011,509(3):769-774.
APA Yuan, Xiao-Li,Wei, Dong-Qing,Chen, Xiang-Rong,Zhang, Qing-Ming,&Gong, Zi-Zheng.(2011).The first-principles calculations for the elastic properties of Zr2Al under compression.JOURNAL OF ALLOYS AND COMPOUNDS,509(3),769-774.
MLA Yuan, Xiao-Li,et al."The first-principles calculations for the elastic properties of Zr2Al under compression".JOURNAL OF ALLOYS AND COMPOUNDS 509.3(2011):769-774.
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