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An Ising-like model to predict dielectric properties of the relaxor ferroelectric solid solution BaTiO₃ − Bi(Zn₁/₂Ti₁/₂)O₃ / An Ising-like model to predict dielectric properties of the relaxor ferroelectric solid solution BaTiO3 - Bi(Zn1/2Ti1/2)O3

We developed a model to investigate the dielectric properties of the
BaTiO₃ − Bi(Zn₁/₂Ti₁/₂)O₃ (BT-BZT) solid solution, which is a relaxor ferroelectric and exhibits long range disorder. The model uses ab initio methods
to determine all polarization states for every atomic configuration of 2 x 2 x 2
supercells of BT-BZT. Each supercell is placed on a lattice with an Ising-like
interaction between neighboring cell polarizations. This method allows us to
consider long range disorder, which is not possible with ab initio methods
alone, and is required to properly understand relaxor ferroelectric materials.
We analyze the Monte Carlo data for a single lattice configuration using the
multiple histogram method, and develop a modified histogram technique to
combine data from multiple lattice configurations. Our calculated values of
dielectric constant, specific heat, and polarization agree reasonably well with
experiment. / Graduation date: 2012

Identiferoai:union.ndltd.org:ORGSU/oai:ir.library.oregonstate.edu:1957/26334
Date01 December 2011
CreatorsJackson, Dennis L.
ContributorsRoundy, David J.
Source SetsOregon State University
Languageen_US
Detected LanguageEnglish
TypeThesis/Dissertation

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