Pan, D;
Liu, LM;
Tribello, GA;
Slater, B;
Michaelides, A;
Wang, E;
(2008)
Surface Energy and Surface Proton Order of Ice Ih.
PHYS REV LETT
, 101
(15)
, Article 155703. 10.1103/PhysRevLett.101.155703.
![[thumbnail of 168417.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
168417.pdf Download (632kB) |
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.
| Type: | Article |
|---|---|
| Title: | Surface Energy and Surface Proton Order of Ice Ih |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.101.155703 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.101.155703 |
| Language: | English |
| Additional information: | © 2008 The American Physical Society |
| Keywords: | HEXAGONAL ICE, SIMULATION, HYDROGEN, WATER |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/168417 |
Archive Staff Only
 |
View Item |
