Order-disorder phase boundary between ice VII and VIII obtained by first principles

Koichiro Umemoto, Renata M. Wentzcovitch, Stefano De Gironcoli, Stefano Baroni

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Abstract

We report fundamental progress in the description of an archetypical hydrogen-bonded system: H2O-ice. We calculated by first principles the ice VII-VIII phase boundary, an order-disorder phase boundary, by performing a complete sampling of configurations in a 16-molecule supercell. Vibrational effects are included within quasiharmonic theory. Several important features were successfully described: negative Clapeyron slope, isotope effect, and nearly-constant Tc at low pressures. The equation of state was very well described below 40 GPa. Inclusion of tunneling effects and increase of supercell size should decrease the remaining discrepancies, i.e., the overestimation of volume above ∼40 GPa and the underestimation of Tc.

Original languageEnglish (US)
Pages (from-to)236-240
Number of pages5
JournalChemical Physics Letters
Volume499
Issue number4-6
DOIs
StatePublished - Oct 29 2010

Bibliographical note

Funding Information:
KU and RMW thank SISSA for support during the early stage of this research. Calculations have been carried out using the Quantum-ESPRESSO distribution [40] . This research was supported by NSF grants EAR-0757903 , EAR-0635990 , EAR-1047629 , and ATM-0428774 (VLab). Computations were performed at the Minnesota Supercomputing Institute.

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