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Recent oxygen permeation experiments with α-alumina have shown that the two major diffusing species at the grain boundaries, i.e. oxygen and aluminum vacancies, switch over in terms of their dominance depending on the oxygen partial pressure at high temperatures (the so-called p–n transition). In order to investigate this transition behavior the formation energies of charged oxygen and aluminum vacancies...
Using large-scale molecular dynamics (MD) simulations, we investigate the energetics and local structures/stresses of partial dislocations, 1/3〈011¯0〉 and 1/3〈101¯0〉, dissociated from the 1/3〈112¯0〉 perfect basal edge dislocation in α-Al2O3. The validity of the model adopted in the simulation is confirmed by comparing with theoretical stress/strain distributions and with those experimentally obtained...
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