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Title: Liquid Be, Ca and Ba. An orbital-free ab-initio molecular dynamics study

Several static and dynamic properties of liquid beryllium (l-Be), liquid calcium (l-Ca) and liquid barium (l-Ba) near their triple point have been evaluated by the orbital-free ab initio molecular dynamics method (OF-AIMD), where the interaction between valence electrons and ions is described by means of local pseudopotentials. These local pseudopotentials used were constructed through a force-matching process with those obtained from a Kohn-Sham ab initio molecular dynamics study (KS-AIMD) of a reduced system with non-local pseudopotentials. The calculated static structures show good agreement with the available experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of a marked icosahedral short-range order in the liquid. As for the dynamic properties, we obtain collective density excitations whose associated dispersion relations exhibit a positive dispersion.
Authors:
;  [1]
  1. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid (Spain)
Publication Date:
OSTI Identifier:
22488748
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; ASYMMETRY; BARIUM; BERYLLIUM; CALCIUM; DENSITY; DISPERSION RELATIONS; ELECTRONS; EXCITATION; LIQUID METALS; MOLECULAR DYNAMICS METHOD; POTENTIALS; STRUCTURE FACTORS; TRIPLE POINT; VALENCE