An insight to the role of Cr in the process of intrinsic point defects in α-Al2O3. Issue 9 (15th February 2016)

• Record Type: Journal Article
• Authors: Xiang, Xin; Zhang, Guikai; Yang, Feilong; Peng, Xuexing; Tang, Tao; Shi, Yan; Wang, Xiaolin
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 9(2016)
• Page Start: 6734
• Page End: 6741
• Publication Date: 2016-02-15
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp07626a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Cr has significant influence on the formation, charge state, relative stability and equilibrium configuration of isolated intrinsic point defects in α-Al2 O3, resulting in the variation of defect process in α-Al2 O3 . Abstract : Cr is a commonly existing impurity in α-Al2 O3, and thus the role of Cr in the process of intrinsic point defects in α-Al2 O3 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-Al2 O3, 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-Al2 O3 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-Al2 O3 .