A modified embedded atom method for the corundum and the bixbyite forms of alumina: Bulk and surface studies |
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| Authors: | W. Sekkal |
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| Affiliation: | a Condensed Matter Group, International Center for Theoretical Physics, Strada Costiera 11, 34014 Trieste, Italy
b L.M.L. (UMR8107), Polytech’Lille, Université des Sciences et Technologies, Cité Scientifique, Avenue Paul Langevin, 59655 Villeneuve D’Ascq Cedex, France |
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| Abstract: | 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. |
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| Keywords: | 61.50.Ks 68.35.Md |
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