Electronic and structural origin of ultraincompressibility of 5d transition-metal diborides MB2 (M=W, re, os)

被引：182

作者：

Chen, Xing-Qiu ^{[1
]}

Fu, C. L. ^{[1
]}

Krcmar, M. ^{[2
]}

Painter, G. S. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[2] Grand Valley State Univ, Dept Phys, Allendale, MI 49401 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.100.196403

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles theory was used to investigate the roles of bond topology and covalency in the phase stability and elastic strength of 5d transition-metal diborides, focusing on elements (M=W, Re, Os) that have among the lowest compressibilities of all metals. Among the phases studied, the ReB2-type structure exhibits the largest incompressibility (c axis), comparable to that of diamond. This ReB2 structure is predicted to be the ground-state phase for WB2 and a pressure-induced phase (above 2.5 GPa) for OsB2. Both strong covalency and a zigzag topology of interconnected bonds underlie these ultraincompressibilities. Interestingly, the Vickers hardness of WB2 is estimated to be similar to that of superhard ReB2.

引用

页数：4

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