First principles study of volume isotope effects in ices VIII and X

Koichiro Umemoto, Renata M. Wentzcovitch

Research output: Contribution to journalReview articlepeer-review

5 Scopus citations

Abstract

The volume isotope effect (VIE) in ice Ih at ambient pressure has been known to be anomalous, i.e., the volume of D 2 O is surprisingly larger than that of H 2 O. In contrast, the VIE in ice VIII at 0 GPa was predicted to be normal, as is expected in common materials. To resolve this complicated nature of the VIE in ice, several ab initio calculations have been carried out. This article reviews recent progress toward a unified view of the VIE in several phases of ice. These calculations, based on the quasi-harmonic approximation, invoke zero-point motion effects to explain the diverse behavior of the VIE. Hydrogen-bond length plays a crucial role in determining the nature of VIE. Therefore, a change in nature of VIE can be induced by the application of pressure. This predicted behavior was confirmed experimentally and can also be applied to ice X, a regular ionic phase, at Mbar pressures.

Original languageEnglish (US)
Article number05FA03
JournalJapanese Journal of Applied Physics
Volume56
Issue number5
DOIs
StatePublished - May 2017

Bibliographical note

Funding Information:
Calculations shown here for ice VIII and XI were supported by NSF under EAR-1348066 and -1019853 and were performed at Minnesota Supercomputing Institute, the Laboratory for Computational Science and Engineering at the University of Minnesota, and in the Blue Waters system at NCSA. The calculation for ice X was supported by JSPS KAKENHI Grant Number 26400525 and by World Premier International Research Center Initiative (WPI), MEXT, Japan and was performed at the ELSI supercomputing system at Tokyo Institute of Technology.

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