Study of Strontium Titanate and Barium Zirconate Properties Using Molecular Dynamics Simulation
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 in...
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2013
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my-usm-ep.434542019-04-12T05:26:16Z Study of Strontium Titanate and Barium Zirconate Properties Using Molecular Dynamics Simulation 2013-05 Goh, Wen Fong QC1 Physics (General) 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 2013-05 Thesis http://eprints.usm.my/43454/ http://eprints.usm.my/43454/1/Goh%20Wen%20Fong24.pdf application/pdf en public masters Universiti Sains Malaysia Pusat Pengajian Sains Fizik |
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Universiti Sains Malaysia |
| collection |
USM Institutional Repository |
| language |
English |
| topic |
QC1 Physics (General) |
| spellingShingle |
QC1 Physics (General) Goh, Wen Fong Study of Strontium Titanate and Barium Zirconate Properties Using Molecular Dynamics Simulation |
| description |
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 |
| format |
Thesis |
| qualification_level |
Master's degree |
| author |
Goh, Wen Fong |
| author_facet |
Goh, Wen Fong |
| author_sort |
Goh, Wen Fong |
| title |
Study of Strontium Titanate and
Barium Zirconate Properties Using
Molecular Dynamics Simulation |
| title_short |
Study of Strontium Titanate and
Barium Zirconate Properties Using
Molecular Dynamics Simulation |
| title_full |
Study of Strontium Titanate and
Barium Zirconate Properties Using
Molecular Dynamics Simulation |
| title_fullStr |
Study of Strontium Titanate and
Barium Zirconate Properties Using
Molecular Dynamics Simulation |
| title_full_unstemmed |
Study of Strontium Titanate and
Barium Zirconate Properties Using
Molecular Dynamics Simulation |
| title_sort |
study of strontium titanate and
barium zirconate properties using
molecular dynamics simulation |
| granting_institution |
Universiti Sains Malaysia |
| granting_department |
Pusat Pengajian Sains Fizik |
| publishDate |
2013 |
| url |
http://eprints.usm.my/43454/1/Goh%20Wen%20Fong24.pdf |
| _version_ |
1747821217592639488 |