Structural properties, phase stability and theoretical hardness of Cr23-xMxC6 (M = Mo, W; x=0-3)

被引：37

作者：

Lv, Z. Q. ^{[1
,2
]}

Dong, F. ^{[1
]}

Zhou, Z. A. ^{[1
]}

Jin, G. F. ^{[1
]}

Sun, S. H. ^{[3
]}

Fu, W. T. ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Yanshan Univ, Coll Mech Engn, Qinhuangdao 066004, Peoples R China

[3] Yanshan Univ, Coll Sci, Qinhuangdao 066004, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 607卷

基金：

中国国家自然科学基金;

关键词：

Carbides; Phase stability; Mechanical properties; Hardness; First principles; GENERALIZED GRADIENT APPROXIMATION; ELASTIC PROPERTIES; MECHANICAL-PROPERTIES; ELECTRONIC-STRUCTURE; SITE PREFERENCE; 1ST-PRINCIPLES; CR7C3; CARBIDES; CR23C6; FE;

D O I：

10.1016/j.jallcom.2014.03.188

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 stability of Cr23-xMxC6 (M = Mo, W; x = 0-3) increases when Mo/W replaces Cr at 8c site, and decreases when replacing at 4a site. The bonds of Cr23-xMxC6 (M = Mo, W; x = 0-3) are complex mixtures of metallic, covalent and ionic characters. The replacement of Mo and W at 4a site increases the metallicity of M23C6, while the ionicity of the chemical bond is less affected in the Cr23-xMxC6 (M = Mo, W; x = 0-3). The C-M bonds between the metal atoms (Cr/Mo/W) at 4a (8c) sites and C atoms are not found in the M23C6 type crystal. Mo/W replacing 4a site Cr will decrease the hardness of M23C6, while Mo/W replacing 8c site Cr enhances the hardness of M23C6. The Debye temperature (theta(D)) of Cr23C6 is 666 K, and that of Cr23-xMxC6 (M = Mo, W; x = 0-3) decreases with the increase of the Mo/W content. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：207 / 214

页数：8

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