NaZnF3 as a low-pressure analog of MgSiO3

Dominik Kurzydłowski, Arkadiusz Gajek, and Zoran Mazej
Phys. Rev. Materials 5, 113602 – Published 3 November 2021
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Abstract

Solid-state systems whose properties at high pressure (exceeding 1 GPa) mimic those of MgSiO3 are of large importance in the study of the interior of planets. By means of density functional theory (DFT) calculations we studied the high-pressure properties of a MgSiO3 analog, NaZnF3. We reproduce the phase-transition sequence previously reported for this compound (GdFeO3CaIrO3La2S3), and predict that it should undergo a two-step dissociation: decomposition into an equimolar mixture of Na2ZnF4 and NaZn2F5 at 25.4 GPa, followed by a breakdown into ZnF2 and NaF at 66.8 GPa. These processes are analogous to those predicted for compressed MgSiO3. Moreover, both Na2ZnF4 and NaZn2F5 are isostructural with analogous phases from the Mg-Si-O system. We also find that both these compounds are thermodynamically stable at ambient conditions (Na2ZnF4) or at a low pressure of 19 GPa (NaZn2F5). Our study indicates that NaZnF3 could serve as a good low-pressure analog of MgSiO3 exhibiting the same sequence of phase transitions, and pressure induced decomposition, but at pressures an order of magnitude lower.

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  • Received 8 June 2021
  • Revised 6 September 2021
  • Accepted 18 October 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.113602

©2021 American Physical Society

Physics Subject Headings (PhySH)

Interdisciplinary PhysicsCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Dominik Kurzydłowski1,*, Arkadiusz Gajek2, and Zoran Mazej3

  • 1Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University in Warsaw, 01-038 Warsaw, Poland
  • 2Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warsaw, Poland
  • 3Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, SI-1000 Ljubljana, Slovenia

  • *d.kurzydlowski@uksw.edu.pl

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Issue

Vol. 5, Iss. 11 — November 2021

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