Revisiting the Phillips ionicity of conductors and the quantitative determination of the hardness of carbides and nitrides of transition metals using the LDA + U technique

Li C.; Li J.C.; Jiang Q.

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Revisiting the Phillips ionicity of conductors and the quantitative determination of the hardness of carbides and nitrides of transition metals using the LDA + U technique

机译：Revisiting the Phillips ionicity of conductors and the quantitative determination of the hardness of carbides and nitrides of transition metals using the LDA + U technique

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摘要

The Phillips ionicity is modified, simulated and calculated for conductors. The results show that the percentage of metallic bonding in multiplex chemical bonds of transition metal (TM) carbides and nitrides is large; this affects the Phillips ionicity. The redefinition of Phillips ionicity has been applied to estimate the hardness of TM carbides and nitrides; the values obtained are in agreement with experimental and theoretical evidence. In addition, materials with the zinc blende structure are harder than those with rock salt structure.

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来源
《Solid State Communications》 |2010年第38期|1818-1821|共4页
作者
Li C.; Li J.C.; Jiang Q.;
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作者单位

Key Laboratory of Automobile Materials, Jilin University, Ministry of Education, Changchun 130022, China;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Metallic bonding; D. Hardness; D. Ionicity;

Revisiting the Phillips ionicity of conductors and the quantitative determination of the hardness of carbides and nitrides of transition metals using the LDA + U technique

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