Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure

The hardness, electronic, and elastic properties of 5d transition metal dibofides with ReB2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for esti...

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Bibliographic Details
Published in:Chinese physics B 2017-10, Vol.26 (10), p.348-353
Main Author: 杨俊 高发明 刘永山
Format: Article
Language:English
Subjects:
B2结构
effective free electrons
hardness
metallicity
multibond
硬度
硼化物
第一性原理计算
经验公式
过渡金属
金属丰度
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Summary:The hardness, electronic, and elastic properties of 5d transition metal dibofides with ReB2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB2 has the largest hardness of 21.8 GPa, followed by OsB2 （21.0 GPa） and ReB2 （19.7 GPa）, indicating that they are good candidates as hard materials.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/26/10/106202