First-principles Study of Elastic and Surfaces Properties of Ω (Al2Cu) Phase

被引：0

作者：

Qian, Bao-Shu ^{[1
]}

Hou, Yan-Hui ^{[1
]}

Li, Bo-Si ^{[1
]}

Min, Liang ^{[1
]}

Liu, Yang ^{[1
]}

机构：

[1] Wuhan Univ Sci & Technol, State Key Lab Refractories & Met, Wuhan 430081, Hubei, Peoples R China

来源：

PROCEEDINGS OF THE 3RD ANNUAL INTERNATIONAL CONFERENCE ON ADVANCED MATERIAL ENGINEERING (AME 2017) | 2017年 / 110卷

基金：

高等学校博士学科点专项科研基金;

关键词：

First-principles; Surface properties; Elastic properties; Electronic structure; ALUMINUM; ALLOY;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Elastic and surface properties of Omega phase have been studied by using the first-principles calculations based on density functional theory. The elastic properties results show that Omega structures are more inclined to resist shear deformation than volume deformation, and the precipitation of Omega phase enhances the strength of the alloy, but reduces the ductility of the alloy. The surface relaxation, surface energy, and the corresponding electronic structure are calculated and analyzed to reveal surface properties of Omega phase. The calculated results are in accordance with the experiment results and calculated results of others, which provide theoretical reference for further practical applications of the alloys.

引用

页码：67 / 70

页数：4

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