The first-principles calculations for the elastic properties of Zr(2)Al under compression

IMR OpenIR

	The first-principles calculations for the elastic properties of Zr(2)Al under compression
	X. L. Yuan; D. Q. Wei; X. R. Chen; Q. M. Zhang; Z. Z. Gong
	2011
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 Zr(2)Al 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 Zr(2)Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr(2)Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr(2)Al. Moreover, the elastic constants of Zr(2)Al 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.
部门归属	[yuan, xiao-li; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [yuan, xiao-li; wei, dong-qing] coll life sci & biotechnol, shanghai 200240, peoples r china. [yuan, xiao-li; wei, dong-qing] res ctr astronaut, shanghai 200240, peoples r china. [yuan, xiao-li; wei, dong-qing] shanghai jiao tong univ, shanghai 200240, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [zhang, qing-ming] beijing inst technol, state key lab explos sci & technol, beijing 100081, peoples r china. [gong, zi-zheng] chinese acad space sci, beijing 100094, peoples r china.;wei, dq (reprint author), coll life sci & biotechnol, shanghai 200240, peoples r china;dqwei@sjtu.edu.cn x.r.chen@tom.com
关键词	Elastic Properties Electronic Band Structure Density Functional Theory Zr(2)Al Physical-properties Thermal-expansion Single-crystals Ab-initio Constants Temperature Aluminum System Alloys Pressures
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30858
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. L. Yuan,D. Q. Wei,X. R. Chen,et al. The first-principles calculations for the elastic properties of Zr(2)Al under compression[J]. Journal of Alloys and Compounds,2011,509(3):769-774.
APA	X. L. Yuan,D. Q. Wei,X. R. Chen,Q. M. Zhang,&Z. Z. Gong.(2011).The first-principles calculations for the elastic properties of Zr(2)Al under compression.Journal of Alloys and Compounds,509(3),769-774.
MLA	X. L. Yuan,et al."The first-principles calculations for the elastic properties of Zr(2)Al under compression".Journal of Alloys and Compounds 509.3(2011):769-774.