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Calculated stacking-fault energies in α-Al2O3

Abstract Atomistic lattice simulation was used to calculate the energies of stacking faults in the aluminium sublattice of α-Al2O3. Three potentials were employed. The first two were derived by first ascribing formal charges to aluminium and oxygen (3.0 + and 2.0– respectively), and then by using two different methods to determine a short-range two-body interaction; the third was extracted from ab initio Hartree-Fock calculations. Stacking faults on the (0001) planes with a fault vector of are high in energy (1.2-4.6 J m−2) and are sensitive to the potential model used. The energies of stacking faults on the and planes with a fault vector of are lower in energy (0.3-0.9 J m−2) and compare favourably with experiment.