Thermodynamic properties of 3C–SiC

doi:10.1088/1674-1056/22/10/106401

Abstract In the present paper, we report on the results of various thermodynamic properties of 3C–SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as implemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermodynamic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.

Keywords: phase transition phonon dispersion curve Debye model thermodynamic property

Received: 08 March 2013
Revised: 12 April 2013
Accepted manuscript online:

PACS:	64.60.-i	(General studies of phase transitions)
	65.40.De	(Thermal expansion; thermomechanical effects)
	65.40.Ba	(Heat capacity)
	65.40.G-	(Other thermodynamical quantities)

Corresponding Authors: B. Y. Thakore
E-mail: brijmohanthakore@rediffmail.com

Cite this article:

B. Y. Thakore, S. G. Khambholja, A. Y. Vahora, N. K. Bhatt, A. R. Jani Thermodynamic properties of 3C–SiC 2013 Chin. Phys. B 22 106401

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Thermodynamic properties of 3C–SiC

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