BaTiO3铁电体中应变-极化耦合效应的分子动力学模拟

doi:10.3724/SP.J.1077.2010.01247

无机材料学报 ›› 2010, Vol. 25 ›› Issue (12): 1247-1251.DOI: 10.3724/SP.J.1077.2010.01247 CSTR: 32189.14.SP.J.1077.2010.01247

BaTiO₃铁电体中应变-极化耦合效应的分子动力学模拟

刘柏年¹, 马颖^1,2, 周益春^1,2

(湘潭大学1. 材料与光电物理学院; 2. 低维材料及其应用技术教育部重点实验室, 湘潭 411105)

收稿日期:2010-03-16 修回日期:2010-05-14 出版日期:2010-12-20 网络出版日期:2010-11-24
基金资助:
国家自然科学基金(10702059); 教育部博士点新教师基金(20070530009); 教育部留学回国人员科研启动基金(2008890); 国家博士后科学基金(20090451102); 湘潭大学材料科学与工程博士后流动站科研经费

Molecular Dynamics Simulation of the Strain-polarization Coupling in BaTiO₃ Ferroelectrics

LIU Bai-Nian¹, MA Ying^1,2, ZHOU Yi-Chun^1,2

(1. Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China; 2. Key Laboratory of Low Dimensional Materials & Application Technology, Ministry of Education, Xiangtan 411105, China)

Received:2010-03-16 Revised:2010-05-14 Published:2010-12-20 Online:2010-11-24
Supported by:
National Natural Science Foundation of China (10702059); Doctoral Program of Higher Education of China, Ministry of Education (20070530009); Scientific　Research　Foundation　for　the　Returned　Overseas　Chinese　Scholars, Ministry of Education (2008890); China Postdoctoral Science Foundation (20090451102); Materials Science and Engineering Postdoctoral station at Xiangtan University

摘要/Abstract

摘要： 基于一种修正的壳模型分子动力学方法研究了BaTiO₃铁电体的应变-极化耦合效应. 采用DL_POLY软件包, 首先模拟了BaTiO3铁电体的晶格常数和自发极化, 取得了与实验较为一致的结果. 在此基础上, 对BaTiO₃的极化翻转过程和场致应变效应进行了模拟. 模拟结果清楚地表明了BaTiO₃铁电体中存在着较强的应变-极化耦合效应. 进一步模拟了不同应变条件下的极化强度. 结果表明, 在压应变条件下, 体系的自发极化强度增加, 且极化强度与应变量近似地成线性关系. 而在拉应变条件下, 体系自发极化强度迅速降低. 当双轴向拉应变达到0.8%时, 体系沿c轴的极化强度消失, 同时在a方向出现不为零的极化强度, 这表明极化强度发生了90^。旋转.

关键词: 分子动力学, BaTiO₃铁电体, 应变-极化耦合

Abstract: Based on a modified shell model, the strain-polarization coupling was studied by molecular dynamics simulations. Using DL_POLY software packages, the lattice constant and spontaneous polarization were calculated and the results were in good agreement with experiments. The polarization switching process and the filed induced strain effects were further simulated. The results clearly suggested the existence of strong strain-polarization coupling effects in BaTiO₃. Finally, the dependence of polarization on the strain was studied. Under compressive strain, the spontaneous polarization increases almost linearly with increasing strain. However, under tensile strain, the polarization decreases rapidly. When the biaxial tensile strain ε_s reaches 0.8%, the polarization along the c axis disappears and a non-zero polarization value exists along the a axis, indicating a 90^。rotation of the polarization.

Key words: molecular dynamics, BaTiO₃ ferroelectrics, strain-polarization coupling

中图分类号:

TN384

刘柏年, 马颖, 周益春. BaTiO₃铁电体中应变-极化耦合效应的分子动力学模拟[J]. 无机材料学报, 2010, 25(12): 1247-1251.

LIU Bai-Nian, MA Ying, ZHOU Yi-Chun. Molecular Dynamics Simulation of the Strain-polarization Coupling in BaTiO₃ Ferroelectrics[J]. Journal of Inorganic Materials, 2010, 25(12): 1247-1251.

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BaTiO₃铁电体中应变-极化耦合效应的分子动力学模拟

Molecular Dynamics Simulation of the Strain-polarization Coupling in BaTiO₃ Ferroelectrics

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