An insight to the role of Cr in the process of intrinsic point defects in alpha-Al2O3
An insight to the role of Cr in the process of intrinsic point defects in alpha-Al2O3
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深入了解 Cr 在 α-Al2O3 本质点缺陷过程中的作用
DOI：
10.1039/c5cp07626a
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发表时间：
2016
影响因子：
3.3
通讯作者：
Wang Xiaolin
中科院分区：
文献类型：
--
作者：
Xiang Xin;Zhang Guikai;Yang Feilong;Peng Xuexing;Tang Tao;Shi Yan;Wang Xiaolin
Cr是α-Al_2O_3中普遍存在的杂质，基于第一性原理计算研究了Cr在α-Al_2O_3中本征点缺陷形成过程中的作用.结果表明，Cr对α-Al 2 O3中孤立本征点缺陷的形成、电荷状态、相对稳定性和平衡构型有显著影响，导致缺陷过程发生变化。具体而言，取决于O条件，Cr掺杂后α-Al 2 O3中可能的缺陷类型、主要缺陷和缺陷形成能将被改变。一般来说，Cr有利于形成肖特基缺陷、Frenkel缺陷和反位对，从而对α-Al 2 O3中的缺陷过程提供了不同的见解。
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.