Study Of Strontium Titanate And Barium Zirconate Properties Using Molecular Dynamics Simulation

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dc.contributor.authorGoh, Wen Fong
dc.date.accessioned2019-01-18T03:22:15Z
dc.date.available2019-01-18T03:22:15Z
dc.date.issued2013-05
dc.description.abstractMolecular 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􀀀5K􀀀1 and 0.816 10􀀀5K􀀀1 at 298 K, the isothermal compressibility of the materials yields 5.800 10􀀀12Pa􀀀1 for strontium titanate and 7.338 10􀀀12 Pa􀀀1 for barium zirconate.en_US
dc.identifier.urihttp://hdl.handle.net/123456789/7616
dc.language.isoenen_US
dc.publisherUniversiti Sains Malaysiaen_US
dc.subjectStrontium Titanate And Barium Zirconateen_US
dc.subjectMolecular Dynamics Simulationen_US
dc.titleStudy Of Strontium Titanate And Barium Zirconate Properties Using Molecular Dynamics Simulationen_US
dc.typeThesisen_US
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