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

Journal of Structural Chemistry volume 57, pages 257–266 (2016)Cite this article

Abstract

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.

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Authors and Affiliations

  1. Department of Chemistry, University of Pavia, and INSTM, Pavia, Italy

    C. Tealdi

  2. United Kingdom Atomic Energy Authority, Culham Science Centre, Abingdon, UK

    M. Y. Lavrentiev

  3. Centre for Earth Evolution and Dynamics (CEED), University of Oslo, Oslo, Norway

    C. E. Mohn

  4. School of Chemistry, University of Bristol, Bristol, UK

    N. L. Allan

Authors
  1. C. Tealdi
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  2. M. Y. Lavrentiev
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  3. C. E. Mohn
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  4. N. L. Allan
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Corresponding author

Correspondence to M. Y. Lavrentiev.

Additional information

Commemorating the 80th anniversary of Professor S. P. Gabuda

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 57, No. 2, pp. 274-282, March- April, 2016.

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Tealdi, C., Lavrentiev, M.Y., Mohn, C.E. et al. Perovskite solid solutions–a Monte Carlo study of the deep earth analogue (K, Na)MgF3 . J Struct Chem 57, 257–266 (2016). https://doi.org/10.1134/S0022476616020037

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  • DOI: https://doi.org/10.1134/S0022476616020037

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