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.
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21 July 2014
Research Article|
July 17 2014
Thermodynamic and mechanical properties of TiC from ab initio calculation
D. Y. Dang;
D. Y. Dang
State Key Laboratory of Powder Metallurgy,
Central South University
, Changsha, Hunan 410083, China
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J. L. Fan;
J. L. Fan
State Key Laboratory of Powder Metallurgy,
Central South University
, Changsha, Hunan 410083, China
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H. R. Gong
H. R. Gong
a)
State Key Laboratory of Powder Metallurgy,
Central South University
, Changsha, Hunan 410083, China
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a)
Author to whom correspondence should be addressed. Electronic mail: gonghr@csu.edu.cn. Tel.: +86 731 88877387. Fax: +86 731 88710855.
J. Appl. Phys. 116, 033509 (2014)
Article history
Received:
April 08 2014
Accepted:
July 02 2014
Connected Content
A correction has been published:
ERRATUM: “Thermodynamic and mechanical properties of TiC from ab initio calculation” [J. Appl. Phys. 116, 033509 (2014)]
Citation
D. Y. Dang, J. L. Fan, H. R. Gong; Thermodynamic and mechanical properties of TiC from ab initio calculation. J. Appl. Phys. 21 July 2014; 116 (3): 033509. https://doi.org/10.1063/1.4890307
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