Abstract
We discuss the calculation of defect enthalpies, entropies and volumes within the quasi-harmonic approximation. A general program for calculating defect entropies at constant volume (SHEOL) is described. It is shown that the defect entropy at constant volume cannot be used as an approximation for the defect entropy at constant pressure and that the volume dependence of the defect entropy cannot be ignored in calculating volumes of formation and migration. The use of Vineyard's theory is discussed and a simple method given for correcting it when the energy surface near the saddle point is grossly anharmonic in one direction. The problem of the correct specification of interionic potentials at finite temperature is considered and a general method suggested for solving it.
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