Perovskite solid solutions–a Monte Carlo study of the deep earth analogue (K, Na)MgF3

C. Tealdi, M. Y. Lavrentiev*, C. E. Mohn, N. L. Allan

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

3 Citations (Scopus)
353 Downloads (Pure)


Understanding the behaviour of solid solutions over wide ranges of temperature and pressure remains a major challenge to both theory and experiment. Here we report a detailed exchange Monte Carlo study using a classical ionic model of the model perovskite parascandolaite-neighborite (K,Na)MgF3 solid solution and its end-members for temperatures in the range 300-1000 K and pressures from 0-8 GPa. Full account is taken of the local environment of the individual cations, clustering and thermal effects. Properties considered include the crystal structure, phase transitions, the thermodynamics of mixing and the non-ideality of the solid solution. Clustering of the potassium ions is examined via a short-range order parameter. Where experimental data are available for comparison, agreement is very good.

Original languageEnglish
Pages (from-to)257-266
Number of pages10
JournalJournal of Structural Chemistry
Issue number2
Publication statusPublished - 1 Mar 2016


  • Monte Carlo
  • neighborite
  • parascandolaite
  • perovskite
  • structural phase transitions


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