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

doi:10.3724/SP.J.1077.2010.01247

Journal of Inorganic Materials ›› 2010, Vol. 25 ›› Issue (12): 1247-1251.DOI: 10.3724/SP.J.1077.2010.01247

• Research Paper • Previous Articles Next Articles

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

Abstract

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

CLC Number:

TN384

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

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