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Author González, D. J. ♦ González, L. E.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ COMPUTERIZED SIMULATION ♦ DISTRIBUTION FUNCTIONS ♦ ELECTRON DENSITY ♦ LIQUIDS ♦ MELTING ♦ MOLECULAR DYNAMICS METHOD ♦ ORDER PARAMETERS ♦ PRESSURE DEPENDENCE ♦ PRESSURE RANGE GIGA PA ♦ SODIUM ♦ SOLIDS ♦ STRUCTURE FACTORS
Abstract We report ab-initio molecular dynamics simulations of dense liquid/solid sodium for a pressure range from 0 to 100 GPa. The simulations have been performed with the orbital free ab-initio molecular dynamics method which, by using the electron density as the basic variable, allows to perform simulations with large samples and for long runs. The calculated melting curve shows a maximum at a pressure ≈ 30 GPa and it is followed by a long, steep decrease. These features are in good agreement with the experimental data. For various pressures along the melting curve, we have calculated several liquid static properties (pair distribution functions, static structure factors and short-range order parameters) in order to analyze the structural effects of pressure.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-08-17
Publisher Place United States
Volume Number 1673
Issue Number 1


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