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Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2.

ABSTRACT: We report here the pressure-induced amorphization and reversible structural transformation between two amorphous forms of SO2: molecular amorphous and polymeric amorphous, with the transition found at 26 GPa over a broad temperature regime, 77 K to 300 K. The transformation was observed by both Raman spectroscopy and X-ray diffraction in a diamond anvil cell. The results were corroborated by ab initio molecular dynamics simulations, where both forward and reverse transitions were detected, opening a window to detailed analysis of the respective local structures. The high-pressure polymeric amorphous form was found to consist mainly of disordered polymeric chains made of three-coordinated sulfur atoms connected via oxygen atoms, with few residual intact molecules. This study provides an example of polyamorphism in a system consisting of simple molecules with multiple bonds.

SUBMITTER: Zhang H 

PROVIDER: S-EPMC7183191 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO<sub>2</sub>.

Zhang Huichao H   Tóth Ondrej O   Liu Xiao-Di XD   Bini Roberto R   Gregoryanz Eugene E   Dalladay-Simpson Philip P   De Panfilis Simone S   Santoro Mario M   Gorelli Federico Aiace FA   Martoňák Roman R  

Proceedings of the National Academy of Sciences of the United States of America 20200403 16

We report here the pressure-induced amorphization and reversible structural transformation between two amorphous forms of SO<sub>2</sub>: molecular amorphous and polymeric amorphous, with the transition found at 26 GPa over a broad temperature regime, 77 K to 300 K. The transformation was observed by both Raman spectroscopy and X-ray diffraction in a diamond anvil cell. The results were corroborated by ab initio molecular dynamics simulations, where both forward and reverse transitions were dete  ...[more]