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An insight to the role of Cr in the process of intrinsic point defects in α-Al2O3
Xin Xiang,Guikai Zhang,Feilong Yang,Xuexing Peng,Tao Tang,Yan Shi,Xiaolin Wang
Physical Chemistry Chemical Physics Pub Date : 02/09/2016 00:00:00 , DOI:10.1039/C5CP07626A
Abstract

Cr is a commonly existing impurity in α-Al2O3, and thus the role of Cr in the process of intrinsic point defects in α-Al2O3 has been studied based on first-principle calculations. The results show that Cr has significant influence on the formation, charge state, relative stability and equilibrium configuration of isolated intrinsic point defects in α-Al2O3, resulting in the variation of defect process. Specifically, depending on the O-condition, the possible defect types, the dominant defects and the defect formation energies will be altered in α-Al2O3 after Cr doping. Generally speaking, Cr is favorable for the formation of Schottky defects, Frenkel defects and antisite pairs, giving a different insight to the defect process in α-Al2O3.

Graphical abstract: An insight to the role of Cr in the process of intrinsic point defects in α-Al2O3
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