Stability, elastic properties and electronic structures of the stable Zr-Al intermetallic compounds: A first-principles investigation

被引：107

作者：

Duan, Y. H. ^{[1
,2
]}

Huang, B. ^{[1
]}

Sun, Y. ^{[1
]}

Peng, M. J. ^{[1
]}

Zhou, S. G. ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Sch Mat Sci & Engn, Kunming 650093, Peoples R China

[2] Minist Educ, Key Lab Adv Mat Rare & Precious & Nonferrous Met, Kunming 650093, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 590卷

基金：

中国国家自然科学基金;

关键词：

First-principles; Zr-Al compounds; Phase stability; Elastic properties; Electronic structures; ZIRCONIUM-ALUMINUM SYSTEM; CRYSTAL STRUCTURE; NEUTRON-DIFFRACTION; PHASE-STABILITY; SOLID-SOLUTIONS; ALLOYS; ZRAL3; TEMPERATURES; CONSTANTS; PRESSURE;

D O I：

10.1016/j.jallcom.2013.12.079

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：

To better clarify and understand the phase stability and elastic properties of stable Zr-Al binary intermetallic compounds, the structural properties, phase stability, elastic properties, and electronic structures of these compounds in Zr-Al system have been systematically investigated by using first-principles calculations. The calculated equilibrium structures and enthalpies of formation in present work are in good agreement with the available experimental and other theoretical data, and the results of enthalpies of formation show that ZrAl2 is the most stable. The elastic properties, including elastic constants, Poisson's ratio and anisotropy index, and Debye temperatures were also investigated. It is found that ZrAl2 is the most anisotropic in Zr-Al binary compounds. Furthermore, the electronic structures were discussed to reveal the bonding characteristics of the compounds. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：50 / 60

页数：11

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