Mechanical deformation modes and anisotropy of IVB transition metal nitrides

被引：18

作者：

Chen, Zhi-Qian ^{[1
]}

Wang, Jin ^{[1
]}

Li, Chun-Mei ^{[1
]}

机构：

[1] Southwest Univ, Sch Mat Sci & Engn, Chongqing 400715, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2013年 / 575卷

基金：

中国国家自然科学基金;

关键词：

First-principles; Deformation modes; Anisotropy; AB-INITIO CALCULATION; ELASTIC-CONSTANTS; THERMAL-CONDUCTIVITY; COEFFICIENTS; ZIRCONIUM; COATINGS; CRYSTALS; FILMS; LIMIT; ZRN;

D O I：

10.1016/j.jallcom.2013.04.051

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：

This paper studies the deformation modes and anisotropy of the IVB transition metal nitrides TiN, ZrN, and HfN using the plane-wave density functional theory. The values of elastic modulus and hardness of the TiN, ZrN, and HfN are calculated and analyzed in detail. This result suggests typical elastic anisotropy, which increases in the order of TiN -> ZrN -> HfN. This phenomenon results in inevitable lattice distortion and microcracks. The minimum value of thermal conductivity of the polycrystalline system decreases in the order of TiN -> ZrN -> HfN. The thermal conductivity of single crystals in each crystal orientation presents a nearly anisotropic thermodynamic property. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：137 / 144

页数：8

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