Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
File(s)
Author(s)
Murray, ED
Galli, G
Type
Journal Article
Abstract
We present a first principles theoretical framework that accurately accounts for several properties of ice, over a wide pressure range. In particular, we show that, by using a recently developed nonlocal van der Waals functional and by taking into account hydrogen zero point motion, one can properly describe the zero temperature equation of state, the vibrational spectra, and the dielectric properties of ice at low pressure and of ice VIII, a stable phase between 2 and 60 GPa. While semilocal density functionals yield a transition pressure from ice XI to VIII that is overestimated by almost an order of magnitude, we find good agreement with experiments when dispersion forces are taken into account. Zero point energy contributions do not alter the computed transition pressure, but they affect structural properties, including equilibrium volumes and bulk moduli.
Date Issued
2012-03-05
Date Acceptance
2012-03-05
Citation
Physical Review Letters, 2012, 108 (10)
ISSN
1079-7114
Publisher
American Physical Society
Journal / Book Title
Physical Review Letters
Volume
108
Issue
10
Copyright Statement
© 2012 American Physical Society
Subjects
Science & Technology
Physical Sciences
Physics, Multidisciplinary
Physics
PHYSICS, MULTIDISCIPLINARY
X-RAY-DIFFRACTION
EQUATION-OF-STATE
DIELECTRIC PROPERTIES
IH
TEMPERATURE
CONSTANTS
SPECTRA
PERMITTIVITY
SPECTROSCOPY
WATER
General Physics
02 Physical Sciences
Publication Status
Published
Article Number
105502