Journal of the American Ceramic Society, Vol.83, No.8, 2082-2084, 2000
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 various terminations. The calculations show that for the most stable surface the surface energy is 2.27 J/m(2) for the {100}, about 2.85 J/m(2) for the {110}, and 3.07 J/m(2) for the {111} orientation. The ratio between the experimental values to the calculated relaxed surface energies is about 1.5. Strong surface relaxation was found for the {110} and {111} orientation but only moderate surface relaxation for the {100} surface.