Materials Science Forum, Vol.378-3, 600-605, 2001
Structure determination of kappa-Al2O3
The final structure determination of K-alumina has been established. Based on 60 different possible models conforming the space-group symmetry, the first-principles total-energy calculations based on density-functional theory suggested just a few candidates for the true structure. The one with lowest energy has been successfully refined using the Rietveld method against the X-ray data.
Keywords:alumina;aluminum oxide;density functional theory;first-principles calculations;Rietveld refinement;X-ray diffraction