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Abstract
Atomistic computer simulation methods have been used to model calcium and magnesium segregation at the basal {0001} and prism {1010} surfaces of α-Al2O3 and their interaction with charge compensating defects. The results demonstrate that segregation is surface specific, varying with temperature, impurity ion size and concentration. The variation of defect energy as a function of distance from the basal surface is also given and the results are discussed in the light of the sintering behaviour of α-Al2O3 doped with calcium and magnesium.