First-principles calculations on crystal structure and physical properties of rhenium dicarbide

被引：3
|
作者：
Zhang, Meiguang [1 ]
Yan, Haiyan [2 ]
Zhang, Gangtai [1 ]
Wei, Qun [3 ]
Wang, Hui [4 ]
机构：
[1] Baoji Univ Arts & Sci, Dept Phys & Informat Technol, Baoji 721016, Peoples R China
[2] Baoji Univ Arts & Sci, Shaanxi Key Lab Phytochem, Dept Chem & Chem Engn, Baoji 721013, Peoples R China
[3] Xidian Univ, Sch Sci, Xian 710071, Peoples R China
[4] Jilin Univ, Natl Lab Superhard Mat, Changchun 130012, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 12期
关键词：
Transition metal carbides; Structural stability; Ultra-incompressible; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; OSMIUM BORIDES; MECHANICAL-PROPERTIES; 1ST PRINCIPLES; SUPERHARD; DIBORIDE; STABILITY; NITRIDES; LOCALIZATION;
D O I：
10.1016/j.ssc.2012.03.012
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Structural stability, elastic behavior, hardness, and chemical bonding of ideal stoichiometric rhenium dicarbide (ReC2) in the ReB2, ReSi2, Hex-I, Hex-II, and Tet-I structures have been systematically studied using first-principles calculations. The results suggest that all these structures are mechanically stable and ultra-incompressible characterized by large bulk moduli. Formation enthalpy calculations demonstrated that they are metastable under ambient conditions, and the relative stability of the examined candidates decreases in the following sequence: Hex-I > Hex-II > ReB2 > Tet-I > ReSi2. The hardness calculations showed that these structures are all hard materials, among which the Hex-I exhibits the largest Vickers hardness of 32.2 GPa, exceeding the hardness of alpha-SiO2 (30.6 GPa) and beta-Si3N4 (30.3 GPa). Density of states and electronic localization function analysis revealed that the strong C-C and C-Re covalent bonds are major driving forces for their high bulk and shear moduli as well as small Poisson's ratio. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1030 / 1035
页数：6
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