A STUDY OF THERMAL PROPERTIES OF PEROVSKITE CERAMIC MATERIALS VIA MOLECULAR DYNAMICS SIMULATIO

Authors

  • Wen Fong Goha School of Physics, Universiti Sains Malaysia, 11800, Penang, Malaysia Author
  • Sohail Aziz Khana School of Physics, Universiti Sains Malaysia, 11800, Penang, Malaysia Author
  • Tiem Leong Yoona School of Physics, Universiti Sains Malaysia, 11800, Minden, Penang, Malaysia Author

Keywords:

molecular dynamics simulation, strontium titanate, barium zirconate, thermal expansion, thermal conductivity

Abstract

Molecular dynamics simulation has been performed on strontium titanate and barium zirconate ceramic materials to investigate their thermal-physical and thermal transport properties. The intricate interatomic potentials can be reduced to pairwise interactions, which consist of Ionic interaction, short-range repulsion, Van der Waals attraction and Morse covalent bonding. The potential parameters were parameterized to explain the thermal properties. Using these empirical potential parameters, the thermal expansion and thermal conductivity of the perovskite ceramic materials have been evaluated in the temperature range of 298 K – 2000 K. Comparison between the two ceramic materials suggests that strontium titanate is slightly more expansible and possess a higher thermal conductivity than barium zirconate. The simulation results show good agreement with the experimental findings.

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Published

10-05-2026

Issue

Vol. 21 No. (1&2) (2013): Solid State Science and Technology

Section

Articles

License

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Wen Fong Goha, Sohail Aziz Khana, & Tiem Leong Yoona. (2026). A STUDY OF THERMAL PROPERTIES OF PEROVSKITE CERAMIC MATERIALS VIA MOLECULAR DYNAMICS SIMULATIO. Solid State Science and Technology, 21((1&2), 10-16. https://journal.massmalaysia.org/ojs/index.php/ssst/article/view/615