title: An insight to the role of Cr in the process of intrinsic point defects in α-Al2O3.
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.
authors.affiliation: Institute of Materials, China Academy of Engineering Physics, Mianyang, 621908, China. xlwang@caep.cn.
authors.forename: Xin
authors.initials: X
authors.lastname: Xiang
authors.forename: Guikai
authors.initials: G
authors.lastname: Zhang
authors.forename: Feilong
authors.initials: F
authors.lastname: Yang
authors.forename: Xuexing
authors.initials: X
authors.lastname: Peng
authors.forename: Tao
authors.initials: T
authors.lastname: Tang
authors.forename: Yan
authors.initials: Y
authors.lastname: Shi
authors.forename: Xiaolin
authors.initials: X
authors.lastname: Wang