| 氧离子导体La2Mo2O9氧离子扩散行为的理论研究 |
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| 引用本文： | 侯春菊,黄慧莲,卢敏,张旭,魏望和. 氧离子导体La2Mo2O9氧离子扩散行为的理论研究[J]. 南方冶金学院学报, 2013, 0(5): 88-91 |
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| 作者姓名： | 侯春菊 黄慧莲 卢敏 张旭 魏望和 |
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| 作者单位： | [1]江西理工大学理学院,江西赣州341000 [2]江西理工大学材料科学与工程学院,江西赣州341000 |
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| 基金项目： | 基金项目：江西省教育厅青年基金项目（GJJ11129,GJJ13367）;江西省教育厅科技项H（GJJ11469）;江西理工大学校级基金项目（jxxj12031） |
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| 摘 要： | 采用基于过渡态理论的NEB方法。系统研究了钼酸镧氧离子导体中氧离子的扩散行为．通过对6种典型的扩散通道研究，发现氧离子扩散是一种多离子间协同的集体运动行为．完全占位的O（1）与部分占位的O（2）、O（3）一样参与扩散，结果显示3种扩散通道可能与高温相的高导电有关，其中的激活能为1．05eV和1．24ev的2种扩散通道可能与2个内耗弛豫峰有关：即一种是o（2）的扩散占主导地位同时辅助于O（1）短程距离的扩散；另一种是O（3）的扩散占主导地位，同时伴随着O（1）、O（2）的较长距离的扩散．
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| 关 键 词： | 氧离子导体 La2Mo2O9 过渡态 扩散 |
The theoretical investigation of diffusion of O-ions in La2Mo2O9 |
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| HOU Chun-ju,HUANG Hui-lian,LU Min,ZHANG Xu,WEI Wang-he. The theoretical investigation of diffusion of O-ions in La2Mo2O9[J]. Journal of Southern Institute of Metallurgy, 2013, 0(5): 88-91 |
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| Authors: | HOU Chun-ju HUANG Hui-lian LU Min ZHANG Xu WEI Wang-he |
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| Affiliation: | (a. School of Science; b. School of Materials and Chemical Engineering , Jiangxi University of Science and Technology, Ganzhou 341000, China) |
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| Abstract: | The diffusion of O-ions in LaEMO209 has been studied by Nudged Elastic Band based on transition state theory. The results of six typical diffusion channels indicate that the O-ions moved in a cooperative fashion. The O （1） ions with full occupation are mobile such as O （2） and O （3） ions. It is found that three diffusion channels are responsible for the high conductivity and two channels are maybe relate to the mechanical relaxation peaks. One involves the migration of O （2） with 1.05 eV barrier energy and short migration length assisted by O （1）, another is the migration of O （3） with 1.24 eV barrier energy and long migration length assisted by O（1） and O（2）. |
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| Keywords: | Oxide ionic conductor La2Mo2O9 transition state theory diffusion |
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