Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations

The Journal of Chemical Physics
Fabio Pietrucci, Roman Martoňák

Abstract

Systematically resolving different crystalline phases starting from the atomic positions, a mandatory step in algorithms for the prediction of structures or for the simulation of phase transitions, can be a non-trivial task. Extending to amorphous phases and liquids which lack the discrete symmetries, the problem becomes even more difficult, involving subtle topological differences at medium range that, however, are crucial to the physico-chemical and spectroscopic properties of the corresponding materials. Typically, system-tailored order parameters are devised, like global or local symmetry indicators, ring populations, etc. We show that a recently introduced metric provides a simple and general solution to this intricate problem. In particular, we demonstrate that a map can be traced displaying distances among water phases, including crystalline as well as amorphous states and the liquid, consistently with experimental knowledge in terms of phase diagram, structural features, and preparation routes.

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Citations

Nov 17, 2015·The Journal of Chemical Physics·L PavanF Baletto
Dec 30, 2017·Physical Review Letters·S PipoloF Pietrucci
Apr 22, 2019·The Journal of Chemical Physics·Michael J WillattMichele Ceriotti
Aug 3, 2019·The Journal of Chemical Physics·Livia E BoveJosé Teixeira
Nov 10, 2018·The Journal of Chemical Physics·Tian Xie, Jeffrey C Grossman
Apr 22, 2019·The Journal of Chemical Physics·Michele Ceriotti
May 5, 2021·Chemical Reviews·Aldo GlielmoAlessandro Laio
Jul 27, 2021·Chemical Reviews·Felix MusilMichele Ceriotti
Dec 23, 2017·Journal of Chemical Theory and Computation·Gianpaolo GobboBernhardt L Trout

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