Calculation of the free energy of defects in calcium fluoride

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Abstract
We show how the free energies of defect processes may be calculated directly from a microscopic model. In addition to the calculation of internal energies, we also calculate the vibrational entropy, using a large-crystallite method. Using the results obtained, we comment on the nature and range of validity of the Arrhenius relation. We calculate the ionic conductivity and compare it directly with experiment. Defect volumes are also calculated and compared with the available data.