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

Journal Article · Mon Aug 17 04:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4928262· OSTI ID:22488748

Rio, B. G. del; González, L. E. ^[1]

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1. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid (Spain)

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.

• OSTI ID: 22488748
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1673; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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