Study Of Strontium Titanate And Barium Zirconate Properties Using Molecular Dynamics Simulation
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Date
2013-05
Authors
Goh, Wen Fong
Journal Title
Journal ISSN
Volume Title
Publisher
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 105K1 and 0.816 105K1 at 298 K, the isothermal compressibility of
the materials yields 5.800 1012Pa1 for strontium titanate and 7.338 1012
Pa1 for barium zirconate.
Description
Keywords
Strontium Titanate And Barium Zirconate , Molecular Dynamics Simulation