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Title: 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 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.
Authors:
; ;  [1]
  1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083 (China)
Publication Date:
OSTI Identifier:
22308913
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BONDING; COMPUTERIZED SIMULATION; COVALENCE; DENSITY; DENSITY FUNCTIONAL METHOD; ELASTICITY; EXCITATION; FERMI LEVEL; MECHANICAL PROPERTIES; TEMPERATURE DEPENDENCE; THERMODYNAMIC PROPERTIES; TITANIUM CARBIDES