BaTiO3铁电体中辐射位移效应的分子动力学模拟

马颖; 孙玲玲; 周益春

doi:10.7498/aps.60.046105

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:

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.

Keywords:

作者及机构信息

1.
湘潭大学材料与光电物理学院,湘潭 411105

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.

Authors and contacts

1.
Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105,China

参考文献

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[17]	www.ccp5.ac.uk/DL_POLY.
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施引文献

[1]	Scott J F, Paz De Araujo C A 1989 Science 246 1400
[2]	Scott J F, Araujo C A, Meadows H B, McMillan L D, Shawabkeh A 1989 J. Appl. Phys. 66 1444
[3]	Li Y, Ma Y, Zhou Y C 2009 Appl. Phys. Lett. 94 042903
[4]	Meng K, Jiang S L, Hou L N, Li C, Wang K, Ding Z B, Yao S D 2006 Acta. Phys. Sin. 55 2476 (in Chinese) [蒙康、姜森林、侯利娜、李蝉、王坤、丁志博、姚淑德 2006 物理学报 55 2476]
[5]	Hu J M, Wu Y Y, Qian Y, Yang D Z, He S Y 2009 Acta. Phys. Sin. 58 5051 (in Chinese) [胡建民、吴宜勇、钱勇、杨德庄、何世禹 2009 物理学报 58 5051]
[6]	Zhang C H, Chen K Q, Wang Y S, Sun J G 1997 Acta. Phys. Sin. 46 1774 (in Chinese) [张崇红、陈克勤、王引书、孙继光 1997 物理学报 46 1774]
[7]	He X F, Yang W, Fan S 2009 Acta. Phys. Sin. 58 8657 (in Chinese) [贺新福、杨文、樊胜 2009 物理学报 58 8657]
[8]	Yang T, Zu X T, Xiao H Y, Yang S Z, Liu, K Z, Gao F 2005 Acta. Phys. Sin. 54 4857 (in Chinese) [杨莉、祖小涛、肖海燕、杨树政、刘柯钊、 Gao F 2005 物理学报 54 4857]
[9]	He B P, Chen W, Wang G Z 2006 Acta. Phys. Sin. 55 3546 (in Chinese) [何宝平、陈伟、王桂珍 2006 物理学报 55 3546]
[10]	Tanaka H, Tabata H, Ota K, Kawai T 1996 Phys. Rev. B 53 14112
[11]	Chen Y X, Xie G F, Ma Y, Zhou Y C 2009 Acta. Phys. Sin. 58 4085 (in Chinese) [陈育祥、谢国锋、马颖、周益春 2009 物理学报 58 4085]
[12]	Ma Y, Chen Y X, Zhou Y C 2008 Radiat. Eff. Def. Solid 163 189
[13]	Sepliarsky M, Asthagiri A, Phillpot S R, Stachiotti M G, Migoni R L 2005 Curr. Opin. Solid State Mater. Sci. 9 107
[14]	Tinte S, Stachiotti M G, Sepliarsky M, Migoni R L, Rodriguez C O 1999 J. Phys.: Condens. Matter. 11 9679
[15]	Chen Y X, Liu B N, Ma Y, Zhou Y C 2009 Nucl. Instr. and Meth. B 267 3090
[16]	Dawber M, Rabe K M, Scott J F 2005 Rev. Mod. Phys. 77 1083
[17]	www.ccp5.ac.uk/DL_POLY.
[18]	Ma Y, Liu B N, Zhou Y C, Ding J W 2010 Appl. Phys. Lett. 96 122904

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