Prediction of a superhard material of ReN4 with a high shear modulus

Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN4. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN4 is elastically stable. The calculated band stru...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 19; no. 1; pp. 422 - 425
Main Author 赵文杰 许红斌 王渊旭
Format Journal Article
LanguageEnglish
Published IOP Publishing 2010
Subjects
Band structure of solids
Borides
Eigenvalues
Elastic constants
Electronic properties
Mathematical analysis
Nitrides
Poissons ratio
Shear
Shear modulus
Transition metals
剪切模量
弹性常数
电子性能
第一原理计算
结构弹性
超硬材料
过渡金属氮化物
Online AccessGet full text
ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/19/1/016201

Cover

More Information
Summary:Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN4. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN4 is elastically stable. The calculated band structure indicates that ReN4 is metallic. Compared with the synthesized superhard material WB4, it finds that ReN4 exhibits larger bulk and shear moduli as well as a smaller Poisson＇s ratio. In addition, the elastic constant c44 of ReN4 is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.
Bibliography:bulk modulus, shear modulus, hardness, elastic properties
TU435
TQ163
11-5639/O4
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ObjectType-Article-1
ObjectType-Feature-2
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/19/1/016201