A new Rietveld refinement of <i>κ</i>-Al₂O₃

Abstract Rietveld refinement and the final model for pure κ -alumina are presented. The starting model was obtained through total energy calculations based on first principles. The resulting geometry parameters are within intervals of expected values for octahedral and tetrahedral coordina-tions. This result thus serves as a validation of the compu-tational approach as a useful alternative to classical methods in the first step of structure determination.

Перевод пока недоступен