LAMMPS Buckingham potential for a-Al2O3 developed by Sun et al. (2006) v000

Evangelos Voyiatzis, Antreas Afantitis, Jizhong Sun, Thomas Stirner, Winston Hagston, Adrian Leyland & Allan Matthews
This is only the a-Al2O3 interactions of a simple transferable rigid-ion potential for binary, highly ionic oxides. The van der Waals terms involving cations and the cation–cation short-range repulsive interactions do not appear explicitly. The potential parameters are optimised for a-Al2O3, MgO and CaO. Good agreement between theory and experiment is obtained for the structural parameters and lattice energies. The new potential predicts a relaxation of the (0 0 0 1) a-Al2O3 surface which is...
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