Journal of Materials Science, Vol.53, No.16, 11194-11203, 2018
Fe effect on the process of intrinsic point defects in alpha-Al2O3
Fe is a common existing impurity in alpha-Al2O3, and thus the effect of Fe on the process of intrinsic point defects in alpha-Al2O3 has been investigated based on first-principles calculations. It is found that the formation, charge state, relative stability and equilibrium configuration of isolated intrinsic point defects in alpha-Al2O3 will be remarkably influenced by Fe, resulting in the variation of defect process, i.e., the formation of defect complex such as Schottky defect, Frenkel defect and antisite pair in alpha-Al2O3. Generally speaking, depending on the O-condition, the most stable configurations, types and relative proportions of defect complexes will be varied by Fe doping in alpha-Al2O3. From the viewpoint of defect formation energy, Fe is favorable for Frenkel defects and antisite pairs in alpha-Al2O3 under both O-rich and O-deficient conditions; while for Schottky defects, Fe is favorable for the defect formation under the O-rich condition, yet unfavorable under the O-deficient condition.