Local structure in dense hydrogen at the liquid–liquid phase transition by coupled electron–ion Monte Carlo

We present a study of the local structure of high‐pressure hydrogen around the liquid–liquid transition line based on results from the coupled electron–ion Monte Carlo method. We report results for the equation of state and for the radial distribution function between protons g(r) and results from a...

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Bibliographic Details
Published in:Contributions to plasma physics (1988) 2018-02, Vol.58 (2-3), p.99-106
Main Authors: Pierleoni, Carlo, Holzmann, Markus, Ceperley, David M.
Format: Article
Language:English
Subjects:
Cluster analysis
Condensed Matter
Coupling (molecular)
Critical temperature
Distribution functions
Equations of state
high pressure hydrogen
liquid structure
liquid–liquid phase transition
Molecular ions
Monte Carlo simulation
Phase transitions
Physics
Protons
quantum Monte Carlo methods
Radial distribution
Strongly Correlated Electrons
Variation
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Summary:We present a study of the local structure of high‐pressure hydrogen around the liquid–liquid transition line based on results from the coupled electron–ion Monte Carlo method. We report results for the equation of state and for the radial distribution function between protons g(r) and results from a cluster analysis to detect the possible formation of stable molecular ions beyond the transition line as well as above the critical temperature. We discuss various estimates for the molecular fraction in both phases and show that, although the presence of H3+ ions is suggested by the form of the g(r), they are not stable against thermal fluctuations.
ISSN:0863-1042
1521-3986
DOI:10.1002/ctpp.201700184