Structural, elastic and electronic properties of CoZr in B2 and B33 structures under high pressure

被引：19

作者：

Lu, W. F. ^{[1
]}

Li, C. J. ^{[1
]}

Sarac, B. ^{[2
]}

Sopu, D. ^{[3
]}

Yi, J. H. ^{[1
]}

Tan, J. ^{[1
]}

Stoica, M. ^{[3
]}

Eckert, J. ^{[2
,4
]}

机构：

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

[2] Austrian Acad Sci, ErichSchmid Inst Mat Sci, Jahnstr 12, A-8700 Leoben, Austria

[3] IFW Dresden, Inst Complex Mat, POB 27 01 16, D-01171 Dresden, Germany

[4] Univ Leoben, Dept Mat Phys, Jahnstr 12, A-8700 Leoben, Austria

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2017年 / 705卷

基金：

中国国家自然科学基金; 欧洲研究理事会;

关键词：

First principles; CoZr compounds; Phase stability; Elastic properties; Electronic structures; BULK METALLIC GLASSES; MECHANICAL-PROPERTIES; THERMODYNAMIC PROPERTIES; TENSILE PROPERTIES; THERMAL-PROPERTIES; PHASE-STABILITY; NI ALLOYS; ZR; 1ST-PRINCIPLES; ENHANCEMENT;

D O I：

10.1016/j.jallcom.2017.02.085

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 effect of high pressure on structural, elastic and electronic properties of CoZr intermetallic compounds has been investigated by first-principles calculations within the generalized gradient approximation (GGA). The formation energy of in-situ phases indicates that B33 CoZr is more stable than B2 CoZr under different pressures. The elastic properties of B2 and B33 CoZr, calculated via the Voigt-Reuss-Hill (VRH) approximation, increase with increasing pressure. The mechanical anisotropies are characterized by the universal anisotropy index (A(U)) and the Zener anisotropy index (A(Z)). The sound velocities, Debye temperatures and melting temperature under applied pressure are also evaluated. Furthermore, the electronic structures under high pressure show that the electronic densities of states (DOS) at the Fermi level decrease and the charge distribution changes, resulting in a decline in the structural stability for B2 and B33 CoZr compounds. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：445 / 455

页数：11

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