Thermodynamic and mechanical properties of TiC from ab initio calculation

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 ref...

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Bibliographic Details
Published in:Journal of applied physics 2014-07, Vol.116 (3)
Main Authors: Dang, D. Y., Fan, J. L., Gong, H. R.
Format: Article
Language:English
Subjects:
Applied physics
BONDING
Bonding strength
COMPUTERIZED SIMULATION
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COVALENCE
DENSITY
DENSITY FUNCTIONAL METHOD
Elastic properties
ELASTICITY
EXCITATION
FERMI LEVEL
MECHANICAL PROPERTIES
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES
Titanium carbide
TITANIUM CARBIDES
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Summary: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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4890307