1Thermoelectrics Research Center and Department of Physics, Faculty of Science and Technology, Sakon Nakhon Rajabhat University, 680 Nithayo Rd., Sakon Nakhon, 47000, Thailand2National Metal and Materials Technology Center, 114 Thailand SciencePark, Paholyothin Rd., Klong 1, Klong Luang, Pathumthani, 12120, Thailand3Integrated Nanotechnology Research Center and Department of Physics, Faculty of Science, Khon Kaen University, 123 Mitrapab Rd., Khon Kaen, 40002, Thailand
Molecular Dynamics Simulation of Strontium Titanate
1Thermoelectrics Research Center and Department of Physics, Faculty of Science and Technology, Sakon Nakhon Rajabhat University, 680 Nithayo Rd., Sakon Nakhon, 47000, Thailand2National Metal and Materials Technology Center, 114 Thailand SciencePark, Paholyothin Rd., Klong 1, Klong Luang, Pathumthani, 12120, Thailand3Integrated Nanotechnology Research Center and Department of Physics, Faculty of Science, Khon Kaen University, 123 Mitrapab Rd., Khon Kaen, 40002, Thailand
摘要The molecular dynamics method is used to simulate the thermophysical properties of SrTiO3 thermoelectric material in the temperature range 300-2200 K. The Morse-type potential functions added to the Busing-Ida type potential for interatomic interaction are used in the simulation. The interatomic potential parameters are determined by fitting to the experimental data of lattice parameters with temperature and the data reported in literature. The linear thermal expansion coefficient, heat capacity and lattice contributions to the thermal conductivity are analyzed. The results agree with the data reported in the literature.
Abstract：The molecular dynamics method is used to simulate the thermophysical properties of SrTiO3 thermoelectric material in the temperature range 300-2200 K. The Morse-type potential functions added to the Busing-Ida type potential for interatomic interaction are used in the simulation. The interatomic potential parameters are determined by fitting to the experimental data of lattice parameters with temperature and the data reported in literature. The linear thermal expansion coefficient, heat capacity and lattice contributions to the thermal conductivity are analyzed. The results agree with the data reported in the literature.
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2010, Vol. 27 
