Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

Raza, Zamaan; Alfè, Dario; Salzmann, Christoph G.; Klimeš, Jiří; Michaelides, Angelos; Slater, Ben

doi:10.1039/c1cp22506e

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c1cp22506e· OSTI ID:1564757

Raza, Zamaan; Alfè, Dario; Salzmann, Christoph G.; Klimeš, Jiří; Michaelides, Angelos; Slater, Ben

Ordinary water ice forms under ambient conditions and has two polytypes, hexagonal ice (Ih) and cubic ice (Ic). From a careful comparison of proton ordering arrangements in Ih and Ic using periodic density functional theory (DFT) and diffusion Monte Carlo (DMC) approaches, we find that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered form of hexagonal ice (known as ice XI). We denote this potential new polytype of ice XI as XIc and discuss a possible route for preparing ice XIc.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1564757

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 44 Vol. 13; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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