Atomistic simulation of the surface energy of spinel MgAl2O4

Atomistic simulations with atomic potentials including anion polarizibility have been performed for the low-index surfaces of spinel MgAl2O4 with vari ous terminations. The calculations show that for the most stable surface th e surface energy is 2.27 J/m(2) for the {100}, about 2.85 J/m(2) for the {1 10}, and 3.07 J/m(2) for the {111} orientation. The ratio between the exper imental values to the calculated relaxed surface energies is about 1.5. Str ong surface relaxation was found for the {110} and {111} orientation but on ly moderate surface relaxation for the {100} surface.