Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3

S Wang and M Mohammadi and I Dirba and K Hofmann and B Albert and L Alff and P Komissinskiy and L Molina-Luna, COMPUTATIONAL MATERIALS SCIENCE, 197, 110609 (2021).

DOI: 10.1016/j.commatsci.2021.110609

A molecular dynamics simulation approach is applied to investigate thermal expansion of the lattice parameters and heat capacities of SrMoO3 and BaMoO3 perovskite-type molybdates in the temperature range between 300 and 1000 K. The meaningful shape of the pairwise potential for SrMoO3 and BaMoO3 is achieved by fitting their lattice parameters to those of the high-purity polycrystalline powders synthesized via reduction of their respective scheelite precursors in hydrogen atmosphere at high pressure. The approach is validated by the simulated temperature dependences of the heat capacity, which follow the reported experimental data near and above the Debye temperature.

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