AB INITIO CALCULATION OF PHONON DISPERSION AND ELASTIC PROPERTIES OF SOLID ARGON AT HIGH PRESSURES

Abstract

We have studied the phonon frequencies and the elastic constants of solid argon, based on the Ab initio band theoretical treatments. Our phonon frequencies are in agreement with those obtained by the recent inelastic X-ray experiment at 3.1 GPa. At high pressures of 70 GPa, the elastic constants obtained from the long wave phonons are in good agreement with earlier calculations but a little smaller than those of the experimental results by Shimizu et al. The GGA seems to work finely for predicting the mechanical properties of solid argon at pressures higher than ∼50 GPa.

Keywords:

• Argon
• Phonon
• Elastic constant
• GGA calculation