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Title: Superionic Phases of the 1:1 Water–Ammonia Mixture

We report four structures for the 1:1 water–ammonia mixture showing superionic behavior at high temperature with the space groups P4/ nmm, Ima2, Pma2, and Pm, which have been identified from evolutionary random structure search calculations at 0 K. Analyzing the respective pair distribution functions and diffusive properties the superionic phase is found to be stable in a temperature range between 1000 and 6000 K for pressures up to 800 GPa. We propose a high-pressure phase diagram of the water–ammonia mixture for the first time and compare the self-diffusion coefficients in the mixture to the ones found in water and ammonia. Lastly, possible implications on the interior structure of the giant planets Uranus and Neptune are discussed.
Authors:
 [1] ;  [2] ;  [2] ;  [3]
  1. Univ. of Rostock, Rostock (Germany); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of Rostock, Rostock (Germany)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-677338
Journal ID: ISSN 1089-5639
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 119; Journal Issue: 42; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1376009

Bethkenhagen, Mandy, Cebulla, Daniel, Redmer, Ronald, and Hamel, Sebastien. Superionic Phases of the 1:1 Water–Ammonia Mixture. United States: N. p., Web. doi:10.1021/acs.jpca.5b07854.
Bethkenhagen, Mandy, Cebulla, Daniel, Redmer, Ronald, & Hamel, Sebastien. Superionic Phases of the 1:1 Water–Ammonia Mixture. United States. doi:10.1021/acs.jpca.5b07854.
Bethkenhagen, Mandy, Cebulla, Daniel, Redmer, Ronald, and Hamel, Sebastien. 2015. "Superionic Phases of the 1:1 Water–Ammonia Mixture". United States. doi:10.1021/acs.jpca.5b07854. https://www.osti.gov/servlets/purl/1376009.
@article{osti_1376009,
title = {Superionic Phases of the 1:1 Water–Ammonia Mixture},
author = {Bethkenhagen, Mandy and Cebulla, Daniel and Redmer, Ronald and Hamel, Sebastien},
abstractNote = {We report four structures for the 1:1 water–ammonia mixture showing superionic behavior at high temperature with the space groups P4/nmm, Ima2, Pma2, and Pm, which have been identified from evolutionary random structure search calculations at 0 K. Analyzing the respective pair distribution functions and diffusive properties the superionic phase is found to be stable in a temperature range between 1000 and 6000 K for pressures up to 800 GPa. We propose a high-pressure phase diagram of the water–ammonia mixture for the first time and compare the self-diffusion coefficients in the mixture to the ones found in water and ammonia. Lastly, possible implications on the interior structure of the giant planets Uranus and Neptune are discussed.},
doi = {10.1021/acs.jpca.5b07854},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 42,
volume = 119,
place = {United States},
year = {2015},
month = {9}
}