Abstract
We report the results of a theoretical investigation that explores for the first time temperature effects on the pressure-volume relationship in corundum. The ionic interactions within the α-Al 2O 3 crystal are modelized using the electron gas formalism along with electronic wavefunctions that are allowed to relax with crystal strains. A non-empirical Debye model is applied to account for the thermal contributions. Our study reveals that the crystal responds isotropically under both high-temperature and high-pressure conditions. Good agreement with hydrostatic and quasi-hydrostatic experimental data is achieved.
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