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Research & Development in Material Science

Analysis of the Density Dependence of the Grüneisen Parameter for Materials at High Pressures

  • Dwivedi A*

    Department of Physics, Institute of Basic Sciences, Khandari Campus, India

Submission: August 13, 2022;Published: September 06, 2022

DOI: 10.31031/RDMS.2022.17.000921

ISSN : 2576-8840
Volume17 Issue5


Ab initio calculations based on the density functional theory have been used to demonstrate that the Debye frequency is a linear function of density to a high accuracy for several solids under high pressures (U.C. Roy, S.K. Sarkar, Computational Condensed Matter 27 (2021) e 00552). This result has been used in the present study to demonstrate further that the Grüneisen parameter and its high order density derivatives satisfy the thermodynamic constraints for solids at high pressures in the limit of extreme compression.

Keywords: Debye frequency; Grüneisen parameter; Density; Derivatives of gamma; Infinite pressure behaviour

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