Isomorphism between ice and silica

Physical Chemistry Chemical Physics : PCCP
G A TribelloRobert G Bell

Abstract

Both ice and silica crystallize into solid-state structures composed of tetrahedral building units that are joined together to form an infinite four-connected net. Mathematical considerations suggest that there is a vast number of such nets and thus potential crystal structures. It is therefore perhaps surprising to discover that, despite the differences in the nature of interatomic interactions in these materials, a fair number of commonly observed ice and silica phases are based on common nets. Here we use computer simulation to investigate the origin of this symmetry between the structures formed for ice and silica and to attempt to understand why it is not complete. We start from a comparison of the dense phases and then move to the relationship between the different open (zeolitic and clathratic) structures formed for both materials. We show that there is a remarkably strong correlation between the energetics of isomorphic silica and water ice structures and that this correlation arises because of the strong link between the total energy of a material and its local geometric features. Finally, we discuss a number of as yet unsynthesized low-energy structures which include a phase of ice based on quartz, a silica based on t...Continue Reading

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Citations

Sep 29, 2011·Physical Chemistry Chemical Physics : PCCP·Christoph G SalzmannJohn L Finney
Oct 20, 2011·Physical Chemistry Chemical Physics : PCCP·Zamaan RazaBen Slater
Mar 26, 2013·Physical Chemistry Chemical Physics : PCCP·H NelsonR Böhmer
Sep 29, 2011·The Journal of Chemical Physics·Gareth A TribelloMichele Parrinello
Aug 19, 2015·The Journal of Physical Chemistry Letters·Mauro Del BenBen Slater
Nov 5, 2014·The Journal of Chemical Physics·D QuigleyB Slater
Oct 19, 2016·Journal of the American Chemical Society·Timothy A StrobelRussell J Hemley
Nov 27, 2014·Physical Chemistry Chemical Physics : PCCP·Igor A BaburinAlexandra V Shipilova
Apr 25, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xueli ChengYongjun Liu
Jun 7, 2018·Nature Communications·Edgar A EngelRichard J Needs
Jun 21, 2014·Nature Materials·Ben Slater, David Quigley
Sep 25, 2018·Journal of Computational Chemistry·Yuki MitsutaMitsutaka Okumura
Jun 12, 2019·Proceedings of the National Academy of Sciences of the United States of America·Yuan LiuXiao Cheng Zeng
Sep 10, 2017·The Journal of Chemical Physics·Takahiro MatsuiHideki Tanaka
Feb 3, 2019·The Journal of Chemical Physics·Takahiro MatsuiHideki Tanaka
Apr 3, 2020·Journal of Pharmaceutical Sciences·Andrea Arsiccio, Roberto Pisano
Mar 10, 2021·The Journal of Chemical Physics·Masakazu MatsumotoHideki Tanaka
Nov 1, 2018·Journal of the American Chemical Society·Abhinaw KumarValeria Molinero
Aug 14, 2020·The Journal of Physical Chemistry Letters·Chongqin ZhuXiao Cheng Zeng

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