Molecular Dynamics Study of Thermal Expansion and Isothermal Compressibility of Strontium Titanate and Barium Zirconate
WF Goh and SA Khan and TL Yoon, 2012 NATIONAL PHYSICS CONFERENCE (PERFIK 2012), 1528, 379-383 (2013).
Molecular dynamics simulation has been carried out to study the thermal- physical properties of strontium titanate and barium zirconate ceramic materials. Pairwise interactions, which consist of Coulombic interaction, short-range repulsion, Van der Waals attraction and Morse- type covalent bonding, have been adopted to represent the intricate interatomic interactions. Structural properties, thermal expansion and isothermal compressibility of the perovskite ceramic materials have been calculated in the temperature range of 298 K - 2000 K and pressure ranging from 1 atm to 20.3 GPa. Comparisons between the ceramic materials suggest that strontium titanate is more expansible but less compressible than barium zirconate. The simulation results show good agreement with the experimental data.
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