Ab-initio determination of thermodynamic properties of CoSi2

Niranjan, Manish K (2014) Ab-initio determination of thermodynamic properties of CoSi2. Computational Materials Science, 95. pp. 517-521. ISSN 0927-0256

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Cobalt disilicide (CoSi2) is an interesting and promising metallic material with numerous applications in silicon microelectronics. In this article, various thermodynamic properties of CoSi2 are studied using first-principles density-functional theory. In particular, Gruneisen parameter, thermal expansion coefficients, Debye temperature and temperature dependent heat capacities are determined using quasiharmonic approximation. The Gruneisen parameter dispersion curves are obtained from the variation of phonon frequencies with volume. The frequencies of zone center phonon modes are calculated to be 348.2 cm(-1) (IR active) and 347.1 cm(-1) (Raman active). The calculated linear thermal expansion coefficient (similar to 9.1 x 10(-6)/K) and Debye temperature (similar to 547 K) are found to be in good agreement with reported experimental values. Further, the thermodynamic Gruneisen parameter is calculated to be 1.66. The presented results are expected to generate further interest in experimental investigations of thermal properties of CoSi2

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IITH Creators:
IITH CreatorsORCiD
Niranjan, Manish KUNSPECIFIED
Item Type: Article
Uncontrolled Keywords: Gruneisen parameter; Thermal expansion coefficients; Silicides; Density functional theory
Subjects: Physics
Divisions: Department of Physics
Depositing User: Library Staff
Date Deposited: 17 May 2016 10:02
Last Modified: 10 Nov 2017 05:39
URI: http://raiith.iith.ac.in/id/eprint/2373
Publisher URL: https://doi.org/10.1016/j.commatsci.2014.08.017
OA policy: http://www.sherpa.ac.uk/romeo/issn/0927-0256/
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