The volume isotope effect in ice under high pressure 1 STEFANO

Submitted for the MAR13 Meeting of The American Physical Society The volume isotope effect in ice under high pressure1 STEFANO DE GIRONCOLI, Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre, KOICHIRO UMEMOTO, Department of Earth Sciences, University of Minnesota, RENATA WENTZCOVITCH, Department of Chemical Engineering and Materials Science, University of Minnesota — The volume isotope effect (VIE) in ice has recently received considerable attention [1,2]. Ice Ih and XI, prototypical forms of low-pressure ice, have anomalous VIE, i.e., the volume of D2O (VD2O) is larger than that of H2O (VH2O) [1]. In contrast, the VIE in ice VIII at 0 GPa was reported to be normal, i.e., VD2O < VH2O [2]. Here we clarify the origin of this behavior in different forms of ice. Furthermore, we predict a reversal in the VIE in ice VIII under high pressure. [1] B. Pamuk et al., Phys. Rev. Lett. 108, 193003 (2012). [2] E. D. Murray and G. Galli, Phys. Rev. Lett. 108, 105502 (2012). 1Research supported by NSF under EAR-0757903 and EAR-1019853. Koichiro Umemoto Department of Earth Sciences, University of Minnesota Date submitted: 09 Nov 2012 Electronic form version 1.4