An insight to the role of Cr in the process of intrinsic point defects in α-Al2O3.
Phys Chem Chem Phys
; 18(9): 6734-41, 2016 Mar 07.
Article
em En
| MEDLINE
| ID: mdl-26876529
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.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2016
Tipo de documento:
Article