High-pressure elastic constants of solid krypton from quasiharmonic lattice-dynamics calculations

The elastic constants of face-centered-cubic solid krypton in the pressure range 0--8 GPa at 300 K have been calculated from the classical quasiharmonic lattice-dynamics method using several empirical potentials. The calculated equation of state and elastic constants are in excellent agreement with experiments. The theoretical results confirm the observed trend C₁₁>C₁₂>C₄₄ derived recently from Brillouin-scattering measurements. Analysis of the mechanical stability conditions show no evidence of structural instability that may lead to a suggested phase transformation above 30 GPa.