Mapping uncharted territory in ice from zeolite networks to ice structures

Edgar A. Engel; Andrea Anelli; Michele Ceriotti; Chris J. Pickard; Richard J. Needs

doi:10.1038/s41467-018-04618-6

Nature Communications (Jun 2018)

Mapping uncharted territory in ice from zeolite networks to ice structures

Edgar A. Engel,
Andrea Anelli,
Michele Ceriotti,
Chris J. Pickard,
Richard J. Needs

Affiliations

Edgar A. Engel: TCM Group, Cavendish Laboratory
Andrea Anelli: Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne
Michele Ceriotti: Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne
Chris J. Pickard: Department of Materials Science and Metallurgy, University of Cambridge
Richard J. Needs: TCM Group, Cavendish Laboratory

DOI: https://doi.org/10.1038/s41467-018-04618-6
Journal volume & issue: Vol. 9, no. 1
pp. 1 – 7

Abstract

Read online

Ice is one of the most well-studied condensed matter systems, yet new phases are still being discovered. Here the authors report a large-scale computational study of the configuration space of water ice, creating a navigable “sketch-map” including new predicted phases as well as relationships between different structures.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

About the journal