Ab initio study on structural, electronic properties, and hardness of re-doped W2B5

被引：5

作者：

Feng, ShiQuan ^{[1
]}

Li, XiaoDong ^{[2
]}

Su, Lei ^{[1
,3
]}

Li, HaiNing ^{[1
]}

Yang, Hongyan ^{[4
]}

Cheng, Xinlu ^{[5
]}

机构：

[1] Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China

[2] Henan Univ Technol, Coll Sci, Zhengzhou 450002, Peoples R China

[3] Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100080, Peoples R China

[4] Henan Univ Technol, Instrumental Anal Ctr, Zhengzhou 450002, Peoples R China

[5] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2016年 / 245卷

基金：

中国国家自然科学基金;

关键词：

First principle calculations; Re-doped W2B5; Hardness; Electronic properties; SUPERHARD RHENIUM DIBORIDE; TUNGSTEN BORIDES; STABILITY; EXCHANGE; DIAMOND; WB;

D O I：

10.1016/j.ssc.2016.07.027

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using first principle calculations method, we calculated the structural stability, electronic properties and hardness for three Re-doped hexagonal W2B5 compounds. The electronic properties were carried out to discuss the effect of doped Re on the conductivity, chemical bonding components and orbital hybridization of W2B5. What is more, the hardness of these three doped crystals was calculated by a semiempirical method considering the role of metallic components. A Re-doped W2B5 compound with a greater hardness value than that of pure W2B5 was obtained. And the effect of doping on the hardness of hexagonal W2B5 was discussed. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：60 / 64

页数：5

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