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Title: Monte Carlo simulation of ferroelectric domain structure and applied field response in two dimensions

Abstract

A two-dimensional, lattice-Monte Carlo approach, based upon the energy minimization of an ensemble of electric dipoles, was developed to simulate ferroelectric domain behavior. The model utilizes a Hamiltonian for the total energy based upon electrostatic terms involving dipole-dipole interactions, local polarization gradients, and the influence of applied electric fields. The impact of boundary conditions on the domain configurations obtained was also examined. In general, the model exhibits domain structure characteristics consistent with those observed in a tetragonally distorted ferroelectric. The model was also extended to enable the simulation of ferroelectric hysteresis behavior. Simulated hysteresis loops were found to be very similar in appearance to those observed experimentally in actual materials. This qualitative agreement between the simulated hysteresis loop characteristics and real ferroelectric behavior was also confirmed in simulations run over a range of simulation temperatures and applied field frequencies. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1];  [1]
  1. Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
Publication Date:
OSTI Identifier:
20216203
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 9; Other Information: PBD: 1 May 2000; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; FERROELECTRIC MATERIALS; DOMAIN STRUCTURE; MONTE CARLO METHOD; SIMULATION; HAMILTONIANS; DIPOLE MOMENTS; HYSTERESIS; TEMPERATURE DEPENDENCE; THEORETICAL DATA

Citation Formats

Potter, B. G. Jr., Tikare, V., and Tuttle, B. A. Monte Carlo simulation of ferroelectric domain structure and applied field response in two dimensions. United States: N. p., 2000. Web. doi:10.1063/1.373086.
Potter, B. G. Jr., Tikare, V., & Tuttle, B. A. Monte Carlo simulation of ferroelectric domain structure and applied field response in two dimensions. United States. doi:10.1063/1.373086.
Potter, B. G. Jr., Tikare, V., and Tuttle, B. A. Mon . "Monte Carlo simulation of ferroelectric domain structure and applied field response in two dimensions". United States. doi:10.1063/1.373086.
@article{osti_20216203,
title = {Monte Carlo simulation of ferroelectric domain structure and applied field response in two dimensions},
author = {Potter, B. G. Jr. and Tikare, V. and Tuttle, B. A.},
abstractNote = {A two-dimensional, lattice-Monte Carlo approach, based upon the energy minimization of an ensemble of electric dipoles, was developed to simulate ferroelectric domain behavior. The model utilizes a Hamiltonian for the total energy based upon electrostatic terms involving dipole-dipole interactions, local polarization gradients, and the influence of applied electric fields. The impact of boundary conditions on the domain configurations obtained was also examined. In general, the model exhibits domain structure characteristics consistent with those observed in a tetragonally distorted ferroelectric. The model was also extended to enable the simulation of ferroelectric hysteresis behavior. Simulated hysteresis loops were found to be very similar in appearance to those observed experimentally in actual materials. This qualitative agreement between the simulated hysteresis loop characteristics and real ferroelectric behavior was also confirmed in simulations run over a range of simulation temperatures and applied field frequencies. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.373086},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 9,
volume = 87,
place = {United States},
year = {2000},
month = {5}
}