Skip to main content
placeholder image

An insight to the role of Cr in the process of intrinsic point defects in ¿-Al2O3.

Journal Article


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.

Publication Date


  • 2016

Citation


  • Xiang, X., Zhang, G., Yang, F., Peng, X., Tang, T., Shi, Y., & Wang, X. (2016). An insight to the role of Cr in the process of intrinsic point defects in ¿-Al2O3.. Physical chemistry chemical physics : PCCP, 18(9), 6734-6741. doi:10.1039/c5cp07626a

Web Of Science Accession Number


Start Page


  • 6734

End Page


  • 6741

Volume


  • 18

Issue


  • 9

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.

Publication Date


  • 2016

Citation


  • Xiang, X., Zhang, G., Yang, F., Peng, X., Tang, T., Shi, Y., & Wang, X. (2016). An insight to the role of Cr in the process of intrinsic point defects in ¿-Al2O3.. Physical chemistry chemical physics : PCCP, 18(9), 6734-6741. doi:10.1039/c5cp07626a

Web Of Science Accession Number


Start Page


  • 6734

End Page


  • 6741

Volume


  • 18

Issue


  • 9