Abstract
The H2O ice phases VIII, VII, and X as well as their phase transformations are studied theoretically at 100 K as a function of pressure up to about 100 GPa. A combination of ab initio electronic structure calculations within the framework of density functional theory and the path integral representation of the nuclei is used. This allows the effects of thermal and quantum mechanical fluctuations on the properties of ice at high compression to be assessed separately and also in conjunction. Pronounced quantum effects are uncovered and different mechanisms are found to be at work at the antiferroelectric to paraelectric transition and the symmetrization transition.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
