Intrinsic defects in strontium aluminates studied via computer simulation technique

Abstract

We present the results of computer simulation studies for all 10 different crystalline phases of the strontium aluminate family. After deriving a reliable potential model that reproduces all structures, the energetic process involving in creation of intrinsic defects were calculated, namely the Schottky, pseudo-Schottky, anti-Schottky, and Frenkel defects. The results indicated that the entire family of strontium aluminates can be divided in three groups according to the type of the predominant intrinsic defect formed, SrO pseudo-Schottky defect, oxygen Frenkel defect or Strontium Frenkel defect. © 2010 IOP Publishing Ltd.