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Title: Melting of sodium under high pressure. An ab-initio study

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.
Authors:
;  [1]
  1. Departamento de Física Teórica, Atómica y Optica, Universidad de Valladolid, 47011 Valladolid (Spain)
Publication Date:
OSTI Identifier:
22488745
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1673; Journal Issue: 1; Conference: LAM-15: 15. international conference on liquid and amorphous metals, Beijing (China), 15-20 Sep 2013; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 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