Intrinsic Defects in Strontium Aluminates studied via Computer Simulation Technique
Intrinsic Defects in Strontium Aluminates studied via Computer Simulation Technique
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通过计算机模拟技术研究铝酸锶的固有缺陷
DOI：
10.1088/1742-6596/249/1/012042
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
Robert Allan Jackson
中科院分区：
文献类型：
--
作者：
M. Rezende;R. Araujo;M. Valerio;Robert Allan Jackson
我们展示了铝酸锶家族所有 10 种不同晶相的计算机模拟研究结果。在推导出可重现所有结构的可靠势模型后，计算了涉及产生本征缺陷的能量过程，即肖特基、伪肖特基、反肖特基和弗伦克尔缺陷。结果表明，根据形成的主要本征缺陷的类型，整个铝酸锶家族可分为三组：SrO伪肖特基缺陷、氧弗伦克尔缺陷或锶弗伦克尔缺陷。
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.