Close-packed atomic bromine up to 230 GPa

In the present study, the phase transitions of bromine have been investigated using high-pressure x-ray diffraction experiments and ab initio calculations up to 230 and 180 GPa, respectively. At pressures beyond molecular dissociation, $Immm, I4/mmm$, and $Fm\overline{3}m$ phases are found, in agreement with the structural sequence found for iodine. We find that the phase transitions are remarkably sluggish---most notably for the $Immm\text{\ensuremath{-}}I4/mmm$ transition where the two phases coexist from 105(7) to 163(10) GPa, and the transition is observed to result in a small volume discontinuity. By symmetry, these phases are directly related, and ab initio calculations show no energetic barrier between them. However, calculations of the static enthalpy landscape of the close-packed phases under pressure reveal a highly anharmonic potential energy surface, resulting in strong entropic effects when investigating the phase transitions of dissociated bromine.

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Journal
Physical review. B./Physical review. B
Published
2025-10-14
DOI
https://doi.org/10.1103/rbsx-vqhf
Primary Topic
Advanced Chemical Physics Studies
Type
article
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article

Close-packed atomic bromine up to 230 GPa

Dominik Kurzydłowski, Madhavi H. Dalsaniya, Vitali B. Prakapenka, Eric Edmund et al.
Physical review. B./Physical review. B
Advanced Chemical Physics Studies
article

Close-packed atomic bromine up to 230 GPa

Dominik Kurzydłowski, Madhavi H. Dalsaniya, Vitali B. Prakapenka, Eric Edmund, Michael Hanfland, Miriam Peña‐Álvarez, Ross T. Howie, Eran Greenberg, Andreas Hermann, Philip Dalladay‐Simpson
article en

Abstract

In the present study, the phase transitions of bromine have been investigated using high-pressure x-ray diffraction experiments and ab initio calculations up to 230 and 180 GPa, respectively. At pressures beyond molecular dissociation, $Immm, I4/mmm$, and $Fm\overline{3}m$ phases are found, in agreement with the structural sequence found for iodine. We find that the phase transitions are remarkably sluggish---most notably for the $Immm\text{\ensuremath{-}}I4/mmm$ transition where the two phases coexist from 105(7) to 163(10) GPa, and the transition is observed to result in a small volume discontinuity. By symmetry, these phases are directly related, and ab initio calculations show no energetic barrier between them. However, calculations of the static enthalpy landscape of the close-packed phases under pressure reveal a highly anharmonic potential energy surface, resulting in strong entropic effects when investigating the phase transitions of dissociated bromine.

Physical review. B./Physical review. BVol. 112(13)
Warsaw University of Technology (PL), University of Chicago (US), Elkhorn Slough Foundation (US), Center for High Pressure Science and Technology Advanced Research (CN), Cardinal Stefan Wyszynski University in Warsaw (PL), University of Edinburgh (GB)
Openalex Percentile: Top 77%
Advanced Chemical Physics Studies
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