Mapping uncharted territory in ice from zeolite networks to ice structures

Edgar A. Engel (), Andrea Anelli, Michele Ceriotti, Chris J. Pickard and Richard J. Needs
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Edgar A. Engel: TCM Group, Cavendish Laboratory
Andrea Anelli: École Polytechnique Fédérale de Lausanne
Michele Ceriotti: École Polytechnique Fédérale de Lausanne
Chris J. Pickard: University of Cambridge
Richard J. Needs: TCM Group, Cavendish Laboratory

Nature Communications, 2018, vol. 9, issue 1, 1-7

Abstract: Abstract Ice is one of the most extensively studied condensed matter systems. Yet, both experimentally and theoretically several new phases have been discovered over the last years. Here we report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed from over five million tetrahedral networks listed in the databases of Treacy, Deem, and the International Zeolite Association. All prior knowledge of ice is set aside and we introduce “generalised convex hulls” to identify configurations stabilised by appropriate thermodynamic constraints. We thereby rediscover all known phases (I–XVII, i, 0 and the quartz phase) except the metastable ice IV. Crucially, we also find promising candidates for ices XVIII through LI. Using the “sketch-map” dimensionality-reduction algorithm we construct an a priori, navigable map of configuration space, which reproduces similarity relations between structures and highlights the novel candidates. By relating the known phases to the tractably small, yet structurally diverse set of synthesisable candidate structures, we provide an excellent starting point for identifying formation pathways.

Date: 2018
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DOI: 10.1038/s41467-018-04618-6

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