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An effective interionic potential calculation with long range Coulomb, charge transfer interaction, covalency effect, short range overlap repulsion extended, van der Waals interaction, and zero point energy effect is implemented to investigate the pressure dependent structural phase transition (ZnS-type (B3) to NaCl-type (B1) structure), and mechanical, elastic, and thermodynamic properties of silicon carbide (SiC). Both charge transfer interaction and covalency effect are important in revealing the pressure induced structural stability, Cauchy discrepancy, anisotropy factor, melting temperature, shear modulus, Young’s modulus, and Grüneisen parameter. We also present the results for the temperature dependent behaviors of normalized volume, hardness, heat capacity, and thermal expansion coefficient. SiC is mechanically stiffened and thermally softened as inferred from pressure (temperature) dependent elastic constant’s behavior. The Pugh’s ratio ϕ=BT/GH, the Poisson’s ratio ν, and the Cauchy’s pressure C12C44 for SiC ceramic confirm its brittle nature.


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Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

Show Author's information Dinesh VARSHNEYa( )Swarna SHRIYAaSanjay JAINaMeenu VARSHNEYbR. KHENATAc
School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India
Department of Physics, M. B. Khalsa College, Indore 452002, India
Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000, Algeria

Abstract

An effective interionic potential calculation with long range Coulomb, charge transfer interaction, covalency effect, short range overlap repulsion extended, van der Waals interaction, and zero point energy effect is implemented to investigate the pressure dependent structural phase transition (ZnS-type (B3) to NaCl-type (B1) structure), and mechanical, elastic, and thermodynamic properties of silicon carbide (SiC). Both charge transfer interaction and covalency effect are important in revealing the pressure induced structural stability, Cauchy discrepancy, anisotropy factor, melting temperature, shear modulus, Young’s modulus, and Grüneisen parameter. We also present the results for the temperature dependent behaviors of normalized volume, hardness, heat capacity, and thermal expansion coefficient. SiC is mechanically stiffened and thermally softened as inferred from pressure (temperature) dependent elastic constant’s behavior. The Pugh’s ratio ϕ=BT/GH, the Poisson’s ratio ν, and the Cauchy’s pressure C12C44 for SiC ceramic confirm its brittle nature.

Keywords:

carbide, computational techniques, phase transition, equation of state
Received: 16 April 2015 Revised: 28 July 2015 Accepted: 12 August 2015 Published: 31 March 2016 Issue date: June 2021
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Publication history

Received: 16 April 2015
Revised: 28 July 2015
Accepted: 12 August 2015
Published: 31 March 2016
Issue date: June 2021

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© The author(s) 2016

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