Physics – Condensed Matter – Disordered Systems and Neural Networks
Scientific paper
2006-06-07
Physics
Condensed Matter
Disordered Systems and Neural Networks
16 pages, 18 figures, 5 tables. Submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.74.014207
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic conditions near their respective triple points, for samples of 2000 particles in a slab geometry. The longitudinal ionic density profiles exhibit a pronounced stratification extending several atomic diameters into the bulk, which is a feature already experimentally observed in liquid K, Ga, In, Sn and Hg. The wavelength of the ionic oscillations shows a good scaling with the radii of the associated Wigner-Seitz spheres. The structural rearrangements at the interface are analyzed in terms of the transverse pair correlation function, the coordination number and the bond-angle distribution between nearest neighbors. The valence electronic density profile also shows (weaker) oscillations whose phase, with respect to those of the ionic profile, changes from opposite phase in the alkalis to almost in-phase for Si.
Gonzalez David J. Gonzalez Luis E.
Stott Malcolm J.
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