| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Molecular Dynamics Simulation of Strontium Titanate |
SEETAWAN Tosawat1, WONG-UD-DEE Gjindara1, THANACHAYANONT Chanchana2, AMORNKITBUMRUNG Vittaya3
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| 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 |
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| Cite this article: |
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SEETAWAN Tosawat, WONG-UD-DEE Gjindara, THANACHAYANONT Chanchana et al 2010 Chin. Phys. Lett. 27 026501 |
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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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| Keywords:
65.40.-b
31.15.Qg
47.11.Mn
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Received: 05 May 2009
Published: 08 February 2010
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