Non-collinear ferroelectric H2O ice VIII
We present a non-collinear ferroelectric phase of ice VIII (space group Iba2). This non-collinear ferroelectric phase should be an important base together with the anti-ferroelectric (I41/amd) and the ferroelectric (P42nm) ices to describe the structure of disordered dense H2O ice (ice VII). The enthalpy of Iba2 is slightly larger than that of I41/amd and slightly smaller than that of P42nm (by < 1 mRy/molecule). The other ices could exist at finite temperatures as the energy difference is very small. The Iba2 ice VIII coexisting with the I41/amd one can explain some anomalies observed in previous experiments.
Authors
- Toshiaki Iitaka (ORCID: https://orcid.org/0000-0002-7191-7516)
- Hiroshi Fukui (ORCID: https://orcid.org/0000-0002-7880-635X)
Institutions
- SPring-8 (JP)
- Japan Synchrotron Radiation Research Institute (JP)
- RIKEN Center for Computational Science (JP)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2025-08-28
- DOI
- https://doi.org/10.1063/5.0284931
- Citations
- 1
- Primary Topic
- High-pressure geophysics and materials
- Type
- article
- Field-Weighted Citation Impact
- 1.87