Surface structure in simple liquid metals. An orbital free first principles study
arXiv:cond-mat/0606171 · doi:10.1103/PhysRevB.74.014207
Abstract
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.
16 pages, 18 figures, 5 tables. Submitted to Phys. Rev. B
References in corpus (10)
- Thermal Contraction and Disordering of the Al(110) Surface
- Surface Structure of Liquid Metals and the Effect of Capillary Waves: X-ray Studies on Liquid Indium
- Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study
- X-ray study of the liquid potassium surface: structure and capillary wave excitations
- Anomalous layering at the liquid Sn surface
- The liquid-vapor interface of an ionic fluid
- Atomic layering at the liquid silicon surface: a first- principles simulation
- Microscopic Surface Structure of Liquid Alkali Metals
- Structural and dynamical properties of liquid Si. An orbital-free molecular dynamics study
- Interplay between the ionic and electronic density profiles in liquid metal surfaces