Calculation of thermodynamic averages of phonon spectra for fcc Lennard-Jones harmonic crystals

1 March 1973

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 58 (5) , 1966-1973
https://doi.org/10.1063/1.1679459

Abstract

Based on moments of the frequency distribution, delta function representations for the phonon frequency distribution of an fcc Lennard‐Jones harmonic crystal over a wide density range are given using the law of corresponding states. Their use and convergence is illustrated for the zero point energy and rms displacement. A comparison with a previous harmonic theory calculation is given for the specific heat of solid argon.

Keywords

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