Ab-initio determination of thermodynamic properties of CoSi2

作者：Niranjan Manish K^*

来源：Computational Materials Science, 2014, 95: 517-521.

DOI：10.1016/j.commatsci.2014.08.017

• Gruneisen parameter
• Thermal expansion coefficients
• Silicides
• Density functional theory

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.

• 出版日期2014-12