| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5385047 | Chemical Physics Letters | 2010 | 5 Pages |
Abstract
⺠Order-disorder phase boundary (ice VII-VIII) was calculated by first principles. ⺠A complete sampling of configurations in a 16-molecule supercell was performed. Negative Clapeyron slope and isotope effect were naturally reproduced. ⺠Vibrational effects unusually decrease volume at high pressure.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Koichiro Umemoto, Renata M. Wentzcovitch, Stefano de Gironcoli, Stefano Baroni,