Thermodynamic and mechanical properties of TiC from ab initio calculation

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[1] Dang, D.Y.
[2] Fan, J.L.
[3] Gong, H.R.
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Gong, H.R. (gonghr@csu.edu.cn) | 1600年 / American Institute of Physics Inc.卷 / 116期
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The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory; quasi-harmonic approximation; and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC; and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level; mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover; the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature; while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature. © 2014 AIP Publishing LLC;
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