Superhard transition metal tetranitrides: XN4 (X=Re, Os, W)

被引：22

作者：

Aydin, Sezgin ^{[1
]}

Ciftci, Yasemin Oztekin ^{[1
]}

Tatar, Aynur ^{[1
]}

机构：

[1] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey

来源：

JOURNAL OF MATERIALS RESEARCH | 2012年 / 27卷 / 13期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; AB-INITIO; ULTRASOFT PSEUDOPOTENTIALS; HARD SEMICONDUCTOR; ELASTIC STABILITY; CRYSTAL-STRUCTURE; 1ST-PRINCIPLES; NITRIDES;

D O I：

10.1557/jmr.2012.131

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, mechanical, and electronic properties of rhenium, osmium, and tungsten tetranitrides, XN4 (X = Re, Os, W) with the orthorhombic ReP4-type structure have been investigated by first-principles calculations using density functional plane-wave pseudopotential method. The calculated formation enthalpies and elastic constants show that these tetranitrides are energetically and mechanically stable. It is appeared from the calculated band structures and density of states that ReN4 and new proposed WN4 are metallic, while OsN4 is semiconductor with a band gap of 0.64 eV. The hardness values of all compounds obtained from different hardness methods indicate that these tetranitrides are superhard materials.

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页码：1705 / 1715

页数：11

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