Elastic and electronic properties of low compressible 4d transition metal diborides: First principles calculations

被引：10
|
作者：
Chen, W.
Jiang, J. Z. [1 ]
机构：
[1] Zhejiang Univ, Dept Mat Sci & Engn, Lab New Struct Mat, Hangzhou 310027, Zhejiang, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 43-44期
基金：
中国国家自然科学基金;
关键词：
Crystal structure and symmetry; Elasticity; Thermodynamic properties; SUPERHARD MATERIALS; DENSITY; SEARCH; OSB2; RUB2;
D O I：
10.1016/j.ssc.2010.09.021
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
First principles calculations are used to investigate the structural, elastic, and electronic properties of 4d transition metal diborides MB2 (M = Zr, Nb, Mo, Tc, Ru, Rh). It is found that both TcB2 and MoB2 are ultrahard materials. Among 4d transition metal diborides, hexagonal ReB2-type TcB2 has the highest C-33 value of 947 GPa, which indicates the high incompressibility along the c axis. The hexagonal ReB2-type and orthorhombic RuB2-type structures are the ground-state phase for TcB2 and MoB2, respectively. Both the highly directional covalency and the zigzag topology of interconnected bonds are the origin of the lower compressibility. (C) 2010 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2093 / 2096
页数：4
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