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

被引：34

作者：

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
]}

机构：

[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

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2011年 / 509卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Elastic properties; Electronic band structure; Density functional theory; Zr2Al; AB-INITIO; PHYSICAL-PROPERTIES; THERMAL-EXPANSION; CONSTANTS; CRYSTALS; STABILITY; ALUMINUM; MODULI; ALLOY; PHASE;

D O I：

10.1016/j.jallcom.2010.09.084

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：769 / 774

页数：6

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