Atomistic Simulation of the Surface Energy of Spinel MgAl 2 O 4

Atomistic simulations with atomic potentials including anion polarizibility have been performed for the low‐index surfaces of spinel MgAl 2 O 4 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.