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Grüneisen Parameter Variation Consideration in Theoretical High-Pressure Studies for C60

Abstract

Grüneisen approximation was used for evaluating effect of high pressure on phonon frequency spectrum and phonon density of states of solid fullerene. Two equations of state (EOS), Sharma and Kumar EOS and Birch–Murnaghan EOS, were used to calculate the variation of volume compression ratio under high compression. Obtained results were compared with published experimental data. C60 phonon frequency spectrum at ambient pressure, calculated in the literature, was implemented to use in the present work to demonstrate how it is affected under the influence of high pressure by using Grüneisen approximation and different EOSs, in comparison with published results for the effect of high pressure on intermolecular and intramolecular phonons in solid C60. The achieved results revealed the importance of considering pressure dependence of first Grüneisen parameter (γ) and second Grüneisen parameter (q), in theoretical high-pressure studies of C60.

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Correspondence to Sirwan K. Jalal.

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Al sheikh, A.M., Al-Faris, S.J. & Jalal, S.K. Grüneisen Parameter Variation Consideration in Theoretical High-Pressure Studies for C60. Iran J Sci Technol Trans Sci 46, 689–695 (2022). https://doi.org/10.1007/s40995-021-01253-7

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  • DOI: https://doi.org/10.1007/s40995-021-01253-7

Keywords

  • Equation of state (EOS)
  • C60
  • High pressure P
  • First Grüneisen parameter
  • Phonon density of state