Theoretical investigation of the structural properties of high-density H2O-ice

Details Theoretical investigation of the structural properties of high-density H2O-ice Theoretical investigation of the structural properties of high-density H2O-ice

Dec 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004agufm.p31a0953u&link_type=abstract

American Geophysical Union, Fall Meeting 2004, abstract #P31A-0953

Physics

6020 Ice, 3924 High-Pressure Behavior

Scientific paper

At extreme conditions not easily realized in the laboratory, such as low T, long observational time scales, and high P produced by static or dynamic compression, H2O-ice displays amazing structural behavior. Computer simulations can help us to understand this unusual material and we have investigated ice VIII intensively using first principles methodologies. This is a prototypical form of high-pressure ice consisting of two interpenetrating hydrogen-bond networks. Here we clarify several of its unusual properties under pressure: the correlated non-linear behavior of various physical quantities, instabilities responsible for amorphization, and dipole re-ordering. The relationship between ice VIII-like and ice XI-like structures, two prototypical forms of high and low-pressure ice, is also clarified. Research supported by NSF/EAR 0230319 and 013533 (COMPRES).

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