Structure of Defective Crystals at Finite Temperatures: A Quasi-Harmonic Lattice Dynamics Approach
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a quasiharmonic lattice dynamics approach to approximate the free energy. Finally, the defect structure at a finite temperature is obtained by minimizing the approximate Helmholtz free energy. For higher temperatures we take the relaxed configuration at a lower temperature as the reference configuration.