First-principles Study on Structure and Hardness of the RuB2

被引：0

作者：

Pan Yong ^{[1
]}

Zhang Kunhua ^{[1
]}

Guan Weiming ^{[1
]}

Chen Song ^{[1
]}

机构：

[1] Kunming Inst Precious Met, State Key Lab Adv Technol Comprehens Utilizat Pla, Kunming 650106, Yunnan, Peoples R China

来源：

RARE METAL MATERIALS AND ENGINEERING | 2012年 / 41卷 / 12期

关键词：

first principles; RuB2; elastic constants; electrical structure; SUPERHARD RHENIUM DIBORIDE; OSB2; BORIDES; OSMIUM;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first-principles were employed investigate the structure properties, elastic constant and electronic structure of two phases of the RuB2 (orthorhombic and hexagonal phase). The lattice parameter and volume of the two RuB2 phases are in good agreement with experimental values. The calculated elastic constants indicate that the RuB2 exhibits excellent mechanical properties. The electronic structure shows that hybridization occurs between Ru (d states) and B (p states) and form Ru-B covalent bonding forms. The results reveal that the hexagonal RuB2 is a stable phase at ground state.

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页码：2086 / 2090

页数：5

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