Elastic and electronic properties of ScMn_2 from first-principles calculations

Wu M.-M.; Tang B.-Y.; Peng L.-M.Ding W.-J.

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Elastic and electronic properties of ScMn_2 from first-principles calculations

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Elastic and electronic properties of the ScMn_2 phase were investigated by means of first-principles calculations within the framework of density functional theory. The obtained structural parameter was in good agreement with the available experimental value, and the structural stability was also studied from the energetic point of view. The five independent single-crystal elastic constants were calculated, showing that the ScMn _2 phase was mechanically stable structure. Then the polycrystalline elastic parameters such as bulk modulus B, Young's modulus E, shear modulus G and Poisson's ratio ν for ScMn_2 phase were gained by the VoigtReussHill (VRH) approximation. The ductility of ScMn_2 phase was analyzed, and then the elastic anisotropy was also further discussed in details. Finally, electronic structure was investigated in order to get deeper insight into the underlying mechanism of the stability and elastic properties of ScMn_2.

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《Physica, B. Condensed Matter》 |2010年第23期|4812-4817|共6页
作者
Wu M.-M.; Tang B.-Y.; Peng L.-M.Ding W.-J.;
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作者单位

School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;

Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, China;

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正文语种英语
中图分类物理学;
关键词
Elastic properties; Electronic structure; First-principles calculations; ScMn_2 phase;

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Elastic and electronic properties of ScMn_2 from first-principles calculations

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