Crystal structures, mechanical and electronic properties of tantalum monocarbide and mononitride

被引：25

作者：

Li, Jianfu ^{[1
]}

Wang, Xiaoli ^{[2
]}

Liu, Kai ^{[1
]}

Li, Daoyong ^{[1
]}

Chen, Li ^{[1
]}

机构：

[1] Linyi Normal Univ, Sch Sci, Linyi, Peoples R China

[2] Jilin Univ, Coll Phys, Natl Lab Superhard Mat, Changchun, Peoples R China

来源：

JOURNAL OF SUPERHARD MATERIALS | 2011年 / 33卷 / 03期

基金：

中国国家自然科学基金;

关键词：

tantalum monocarbide; tantalum mononitride; elastic properties; crystal structure; TRANSITION-METAL; SUPERHARD; CARBIDE; NITRIDE; DIBORIDE;

D O I：

10.3103/S1063457611030051

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

With density functional theory, structural, electronic and mechanical properties of tantalum monocarbide (TaC) and tantalum mononitride (TaN) of the tungsten carbide (WC), nickel arsenide (NiAs), rock salt (NaCl), cesium chloride (CsCl), and zinc blende structure were investigated, respectively. Our results indicate that TaN of the WC-type structure (TaN-WC), which has a large bulk modulus, Young's modulus, and a small Poisson's ratio, is the most stable one among the considered compounds. The theoretical hardness of TaN-WC is 37.1 GPa, which indicates that TaN-WC is a potential candidate structure to be one of the ultraincompressible and hard materials.

引用

页码：173 / 178

页数：6

共 37 条

[1] Superhard materials based on nanostructured high-melting point compounds: achievements and perspectives [J].