Electronic structures, phase stability and hardness of technetium boride: First-principles calculation

Li J.; Wang X.; Liu K.Sun Y.Chen L.Yang H.

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Electronic structures, phase stability and hardness of technetium boride: First-principles calculation

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Chemical bonding, elastic behavior, phase stability and hardness of TcB have been systematically studied with first-principles calculation. Results indicate that chemical bonding of TcB contains covalent, ionic and metallic components. Phase stability of TcB can be understood in terms of band filling, and hexagonal wurtzite structure is indicated to be more stable than others. Studies of hardness, elastic behavior and anti-compressibility demonstrate that there is no obvious connection between hardness and bulk modulus or anti-compressibility and hardness calculation also indicates that TcB-wurtzite is a kind of potentially hard material.

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《Physica, B. Condensed Matter》 |2010年第22期|4659-4663|共5页
作者
Li J.; Wang X.; Liu K.Sun Y.Chen L.Yang H.;
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作者单位

School of Sciences, Linyi Normal University, Linyi 276005, China;

National Lab of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;

Art, Sci. and Tech. Center for Cooperative Research, Kyushu University, 6-1 Kasuga-koen, Kasuga 816-8580, Japan;

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正文语种英语
中图分类物理学;
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Electronic structure; First-principles calculation; Phase stability; Technetium boride;

Electronic structures, phase stability and hardness of technetium boride: First-principles calculation

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