Surface Energy and Surface Proton Order of Ice Ih

Ding Pan, Li-Min Liu, Gareth A. Tribello, Ben Slater, Angelos Michaelides, Enge Wang

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Abstract

Ice Ih is comprised of orientationally disordered water molecules giving rise to positional disorder of the hydrogen atoms in the hydrogen bonded network of the lattice. Here we arrive at a first principles determination of the surface energy of ice Ih and suggest that the surface of ice is significantly more proton ordered than the bulk. We predict that the proton order-disorder transition, which occurs in the bulk at similar to 72 K, will not occur at the surface at any temperature below surface melting. An order parameter which defines the surface energy of ice Ih surfaces is also identified.

Original languageEnglish
Article number155703
Pages (from-to)-
Number of pages4
JournalPhysical Review Letters
Volume101
Issue number15
DOIs
Publication statusPublished - 10 Oct 2008

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