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A modified embedded atom method for the corundum and the bixbyite forms of alumina: Bulk and surface studies

type de publication      article dans une revue internationale avec comité de lecture
date de publication 28-02-2009
auteur(s) Sekkal W.; Zaoui Ali
journal (abréviation) Physica B: Condensed Matter (Phys. B: Condens. Mater.)
volume (numéro) 404 (2)
pages 335 – 339
résumé We report an atomistic simulation study of alumina in different solid phases: the corundum and the bixbyite ones. By means of the modified embedded atom method, we show that the structural properties of bulk alumina are well reproduced compared with experimental investigations. The equilibrium energy of the bixbyite structure is found to be in the same range as the one of the corundum phase. In addition, the surface energy is also investigated for α-alumina (0 0 0 1) with both aluminum and oxygen terminations.
mots clés Alumina; Modified embedded atom method; Surface free energy
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