An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide |
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Authors: | Yuelei Bai Xiaodong He Yibin Li Chuncheng Zhu Mingwei Li |
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Institution: | aCenter for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, PR China;bHarbin Normal University, Harbin 150000, PR China;cSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, PR China |
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Abstract: | The electronic structure and elastic properties of the newly discovered ternary layered carbide Ti4GaC3 were investigated by means of the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. The computed results, including lattice constants and internal coordinates, are in good agreement with experimental values. The elastic moduli of ideal polycrystalline Ti4GaC3 were predicted from the individual elastic constants by Voigt approximation. The band structure shows that the electrical conductivity is metallic and anisotropic, with a high density of states at the Fermi energy. The elastic properties are anisotropic, related to the Ti–Ga bonds being relatively weaker than the Ti–C bonds. |
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Keywords: | A Ti4GaC3 B First-principle C Electronic structure D Elastic properties |
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