First-principles study of structural, elastic, and electronic properties of chromium carbides

被引：134

作者：

Jiang, Chao ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Struct Property Relat Grp MST 8, Los Alamos, NM 87545 USA

来源：

APPLIED PHYSICS LETTERS | 2008年 / 92卷 / 04期

关键词：

D O I：

10.1063/1.2838345

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Using first-principles calculations, we systematically studied the structural, elastic, and electronic properties of the technologically important chromium carbides: Cr3C2, Cr7C3, Cr23C6, Cr3C, and CrC. Our calculations show that the ground state structure for Cr7C3 is hexagonal, not orthorhombic. We further predict WC to be the energetically most stable structure for CrC. Our results indicate that all chromium carbides considered in this study are metallic and mechanically stable under the ambient condition. Among all chromium carbides, WC-type CrC exhibits the highest bulk and shear moduli and the lowest Poisson's ratio, and is a potential low-compressibility and hard material. (c) 2008 American Institute of Physics.

引用

页数：3

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