First-principles study of CrB4 as a high shear modulus compound

被引：6
|
作者：
Bin Xu, Hong [1 ]
Wang, Yuan Xu [1 ,2 ]
Lo, V. C. [2 ]
机构：
[1] Henan Univ, Dept Phys, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China
[2] Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China
来源：
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2011年 / 5卷 / 01期
基金：
中国国家自然科学基金;
关键词：
borides; elastic properties; electronic structure; first principles calculations; AB-INITIO; SUPERHARD; DIBORIDE;
D O I：
10.1002/pssr.201004437
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations were carried out to investigate the synthesized orthorhombic CrB4. Our calculations show that the shear modulus of orthorhombic CrB4 is much higher than that of superhard WB4. Moreover, its shear modulus is larger than its bulk modulus. Boron atoms in CrB4 form a strong covalent cage which dramatically increases its mechanical strength. The calculated elastic constants imply that CrB4 is elastically stable. The calculated density of states shows that CrB4 is metallic. The appearance of pesudogap near the Fermi level means that CrB4 is a stable compound. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
引用
收藏
页码：13 / 15
页数：3
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