| BaTiO3铁电体中辐射位移效应的分子动力学模拟 |
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| 引用本文： | 马颖,孙玲玲,周益春. BaTiO3铁电体中辐射位移效应的分子动力学模拟[J]. 物理学报, 2011, 60(4): 46105-046105 |
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| 作者姓名： | 马颖 孙玲玲 周益春 |
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| 作者单位： | 湘潭大学材料与光电物理学院,湘潭 411105 |
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| 基金项目： | 国家自然科学基金(批准号:10702059),教育部博士点新教师基金(批准号:20070530009),教育部留学回国人员科研启动基金(批准号:2008890),国家博士后科学基金(批准号:20090451102)和湘潭大学材料科学与工程博士后流动站资助的课题. |
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| 摘 要： | 运用基于壳模型的分子动力学方法研究了BaTiO3铁电体中的辐射位移效应.采用O原子作为初级击出原子,模拟了当初级击出原子能量为1 keV时体系内缺陷的产生和演化.模拟结果表明,当入射方向为[001]时,体系内产生的缺陷最多.在所有缺陷中,以O缺陷的含量为最高,达80%以上.同时,这些缺陷的产生并不显著改变体系的自发极化强度,对体系的极化翻转过程也基本没有影响.在外电场作用下,观察到了显著的缺陷迁移.关键词：分子动力学3铁电体')" href="#">BaTiO3铁电体辐射位移效应
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| 关 键 词： | 分子动力学 BaTiO3铁电体 辐射位移效应 |
| 收稿时间： | 2010-03-19 |
Molecular dynamics simulation of radiation displacement effect in BaTiO3 ferroelectrics |
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| Ma Ying,Sun Ling-Ling,Zhou Yi-Chun. Molecular dynamics simulation of radiation displacement effect in BaTiO3 ferroelectrics[J]. Acta Physica Sinica, 2011, 60(4): 46105-046105 |
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| Authors: | Ma Ying Sun Ling-Ling Zhou Yi-Chun |
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| Affiliation: | Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105,China;Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105,China;Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105,China |
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| Abstract: | Radiation displacement effect is studied using shell model molecular dynamics simulations. Using oxygen atom as a primary knock-on atom, the creation and the evolution of various defects in the system corresponding to the primary knock-on atom(PKA) energy of 1 keV are studied. The results show that a largest number of defects are created when the incidence is along the [001]direction. Among all the defect species, oxygen atom defects are dominant, and its concentration reaches 80%. The creation of defects does not change the spontaneous polarization of the system significantly, and the polarization reversal also changes little. Defect migration is observed under an applied electric field. |
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| Keywords: | molecular dynamics BaTiO3 ferroelectrics radiation displacement effect |
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