Computer simulation of intrinsic defects in YAlO₃ single crystal

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• 作者：Jianyu Chen ; Guangjun Zhao ; Dunhua Cao ; Qin Dong ; Yutong Ding ; Shengming Zhou
• 关键词：YAlO₃ crystal ; Intrinsic defects ; Redox reaction ; Activation energy
• 刊名：Physica B
• 出版年：2009
• 出版时间：1 November 2009
• 年：2009
• 卷：404
• 期：20
• 页码：3405-3409
• 全文大小：217 K

文摘

Computer simulation techniques were used to investigate intrinsic defects in YAlO₃ single crystal. A set of short-range potential parameters were derived using a relaxed fitting procedure incorporating with the known crystal properties. These parameters were then applied within the framework of the shell model. The simulation results reveal that oxygen Frenkel disorder and the antisite defect of Al ion substituting the Y ion dominate the intrinsic defects in YAlO₃. An analysis of redox reactions corroborate that the oxidation is most likely to occur via forming interstitial oxygen, while the oxidation via filling oxygen vacancies and reduction reaction may predominate at high temperature. The activation energy of oxygen vacancy migration on conduction was also studied.