Goh, Wen Fong
(2013)
Study of Strontium Titanate and
Barium Zirconate Properties Using
Molecular Dynamics Simulation.
Masters thesis, Universiti Sains Malaysia.
Abstract
Molecular dynamics simulation has been carried out on strontium titanate
and barium zirconate in order to study the microscopic atomic behavior, and the
macroscopic thermodynamic and thermal transport properties of the perovskite
materials. The intricate interatomic potentials can be simpli�ed into pairwise
interactions, which consist of ionic interaction, short-range repulsion, Van der
Waals attraction and Morse covalent bonding. New sets of potential parameters
of strontium titanate and barium zirconate have been presented. Radial distribution
functions have been obtained to study the atomic and structural behavior.
Structural parameters, thermal expansion coe�cient, isothermal compressibility,
heat capacity and thermal conductivity have been evaluated in the temperature
range of 298 - 2000 K and pressure ranging from 1 atm to 20.3 GPa. At room
temperature, the values of lattice parameters of strontium titanate and barium
zirconate are obtained to be 3.9051 �A and 4.1916 �A. While the calculation of
thermal expansion coe�cients of strontium titanate and barium zirconate gives
1.010 �10
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