The first-principles calculations for the elastic properties of Zr2Al under compression

doi:10.1016/j.jallcom.2010.09.084

IMR OpenIR

	The first-principles calculations for the elastic properties of Zr2Al under compression
	Yuan, Xiao-Li 1,2,3,4; Wei, Dong-Qing 2,3,4; Chen, Xiang-Rong 1,5; Zhang, Qing-Ming 6; Gong, Zi-Zheng 7
通讯作者	Chen, Xiang-Rong(x.r.chen@tom.com)
	2011-01-21
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	509 期号:3 页码:769-774
摘要	The 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.
关键词	Elastic properties Electronic band structure Density functional theory Zr2Al
资助者	National 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
DOI	10.1016/j.jallcom.2010.09.084
收录类别	SCI
语种	英语
资助项目	National 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研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000285318400040
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：34[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/321006/104329
专题	中国科学院金属研究所
通讯作者	Chen, Xiang-Rong
作者单位	1.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
推荐引用方式 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.