화학공학소재연구정보센터
Journal of Crystal Growth, Vol.290, No.1, 235-240, 2006
A simple transferable interatomic potential model for binary oxides applied to bulk alpha-Al2O3 and the (0001) alpha-Al2O3 surface
A simple transferable potential for binary, highly ionic oxides is derived from a previous work. In this new potential the van der Waals terms involving cations and the canon-cation short-range repulsive interactions do not appear explicitly. The potential parameters of this new model are optimised for alpha-Al2O3, MgO and CaO. Good agreement between theory and experiment is obtained for the structural parameters and lattice energies. The potential is then employed to study the relaxation of the Al-terminated (0 0 0 1) alpha-Al2O3 surface as well as the dynamics of this surface at non-zero temperatures using the molecular dynamics method. Here it is shown that the new potential predicts a relaxation of the (0 0 0 1) alpha-Al2O3 surface which is consistent with experiment and shell model calculations. Finally, the calculated dynamical features of the (0 0 0 1) alpha-Al2O3 surface are explained in terms of a combination of the loss of translational symmetry and the resulting relaxation of the surface atoms. (c) 2006 Elsevier B.V. All rights reserved.