Computer simulation of intrinsic defects in YAlO3 single crystal
文献类型：期刊论文
| 作者 | Jianyu Chen ; Guangjun Zhao ; Dunhua Cao ; Dongqing ; Yutong Ding ; Shengming Zhou |
| 刊名 | physica b: condensed matter
 |
| 出版日期 | 2009 |
| 卷号 | 404期号:20页码:3405-3409 |
| 关键词 | YAlO3 crystal Intrinsic defects Redox reaction Activation energy |
| 通讯作者 | guangjun zhao |
| 合作状况 | 国内 |
| 英文摘要 | 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. |
| 学科主题 | 光学材料 |
| 收录类别 | SCI |
| 资助信息 | national nature science foundation of china (grant no. 60607015) |
| 语种 | 英语 |
| WOS记录号 | WOS:000271602500012 |
| 公开日期 | 2010-04-26 |
| 源URL | [http://ir.siom.ac.cn/handle/181231/6613]  |
| 专题 | 上海光学精密机械研究所_激光与光电子功能材料研发中心 |
| 推荐引用方式 GB/T 7714 | Jianyu Chen,Guangjun Zhao,Dunhua Cao,et al. Computer simulation of intrinsic defects in YAlO3 single crystal[J]. physica b: condensed matter,2009,404(20):3405-3409. |
| APA | Jianyu Chen,Guangjun Zhao,Dunhua Cao,Dongqing,Yutong Ding,&Shengming Zhou.(2009).Computer simulation of intrinsic defects in YAlO3 single crystal.physica b: condensed matter,404(20),3405-3409. |
| MLA | Jianyu Chen,et al."Computer simulation of intrinsic defects in YAlO3 single crystal".physica b: condensed matter 404.20(2009):3405-3409. |
入库方式： OAI收割
来源：上海光学精密机械研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。