Electronic structure and elastic constants of TiCxN1-x, ZrxNb1-xC and HfCxN1-x alloys: A first-principles study

被引：66

作者：

Feng, Wenxia ^{[1
,2
]}

Cui, Shouxin ^{[1
,2
]}

Hu, Haiquan ^{[1
,2
]}

Zhang, Guiqing ^{[1
,2
]}

Lv, Zengtao ^{[1
,2
]}

机构：

[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China

[2] Key Lab Opt Commun Sci & Technol Shandong, Liaocheng 252059, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 19期

基金：

中国国家自然科学基金;

关键词：

Transition metal carbides and nitrides; Electronic properties; Elastic constants; Ab initio; TRANSITION-METAL NITRIDES; HFN THIN-FILMS; BAND-STRUCTURE CALCULATIONS; PHONON ANOMALIES; INTERNAL-STRESS; POSTDEPOSITION RELAXATION; ION-BOMBARDMENT; CARBIDES; TIN; NBC;

D O I：

10.1016/j.physb.2011.06.058

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 [凝聚态物理];

摘要：

The structural, electronic and elastic properties of TiCxN1-x, ZrxNb1-xC and HfCxN1-x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C-44 and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.

引用

页码：3631 / 3635

页数：5

共 56 条

[1]

Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO [J].