A simple transferable interatomic potential model for binary oxides applied to bulk α-Al2O3 and the (0 0 0 1) α-Al2O3 surface

摘要: Abstract A simple transferable potential for binary, highly ionic oxides is derived from a previous work. In this new the van der Waals terms involving cations and cation–cation short-range repulsive interactions do not appear explicitly. The parameters of model are optimised α - Al 2 O 3 , MgO CaO. Good agreement between theory experiment obtained structural lattice energies. then employed to study relaxation Al-terminated (0 0 0 1) surface as well dynamics at non-zero temperatures using molecular method. Here it shown that predicts which consistent with shell calculations. Finally, calculated dynamical features explained in combination loss translational symmetry resulting atoms.