Calculation of native defect energies in α-A12O3 and α-Cr2O3 using a modified Matsui potential

摘要: Abstract Alumina and chromia are very important materials in the surface coatings industry, e.g. for corrosion protection as catalyst supports. The type of defects associated formation energy these direct relevance to stability reaction kinetics. In present work, a modified Matsui potential is applied calculate native point defect energies α-Al2O3 α-Cr2O3 based on Mott–Littleton theory. Particular attention paid convergence with number atoms surrounding defect. results show that relative values such Schottky smaller than either Frenkel energies, which agreement experimental data recent first-principles calculations. implications findings diffusion mechanisms kinetics discussed briefly.