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Title: X-ray scattering intensities of water at extreme pressure and temperature

Abstract

We have calculated the coherent x-ray scattering intensity of several phases of water at 1500 and 2000 K under high pressure, using ab initio Density Functional Theory (DFT). Our calculations span the molecular liquid, ice VII, and superionic solid phases, including the recently predicted symmetrically hydrogen bonded region of the superionic phase. We show that wide angle x-ray scattering intensity could be used to determine phase boundaries between these high pressure phases, and we compare the results for ice VII and superionic water. We compute simulated spectra and provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We show that our modifed atomic form factors allow for a nearly exact comaprison to the total x-ray scattering intensities calculated from DFT. Finally, we analyze the effect our new form factors have on determination of the oxygen-oxygen radial distribution function.

Authors:
;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
908896
Report Number(s):
UCRL-JRNL-227048
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US0703790
DOE Contract Number:
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics, vol. 126, N/A, April 3, 2007, pp. 134505; Journal Volume: 126
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; 71 CLASSICAL AND QUANTUMM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRONS; FORM FACTORS; FUNCTIONALS; HYDROGEN; SCATTERING; SPECTRA; WATER

Citation Formats

Goldman, N, and Fried, L E. X-ray scattering intensities of water at extreme pressure and temperature. United States: N. p., 2007. Web. doi:10.1063/1.2712441.
Goldman, N, & Fried, L E. X-ray scattering intensities of water at extreme pressure and temperature. United States. doi:10.1063/1.2712441.
Goldman, N, and Fried, L E. Wed . "X-ray scattering intensities of water at extreme pressure and temperature". United States. doi:10.1063/1.2712441. https://www.osti.gov/servlets/purl/908896.
@article{osti_908896,
title = {X-ray scattering intensities of water at extreme pressure and temperature},
author = {Goldman, N and Fried, L E},
abstractNote = {We have calculated the coherent x-ray scattering intensity of several phases of water at 1500 and 2000 K under high pressure, using ab initio Density Functional Theory (DFT). Our calculations span the molecular liquid, ice VII, and superionic solid phases, including the recently predicted symmetrically hydrogen bonded region of the superionic phase. We show that wide angle x-ray scattering intensity could be used to determine phase boundaries between these high pressure phases, and we compare the results for ice VII and superionic water. We compute simulated spectra and provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We show that our modifed atomic form factors allow for a nearly exact comaprison to the total x-ray scattering intensities calculated from DFT. Finally, we analyze the effect our new form factors have on determination of the oxygen-oxygen radial distribution function.},
doi = {10.1063/1.2712441},
journal = {Journal of Chemical Physics, vol. 126, N/A, April 3, 2007, pp. 134505},
number = ,
volume = 126,
place = {United States},
year = {Wed Jan 03 00:00:00 EST 2007},
month = {Wed Jan 03 00:00:00 EST 2007}
}