Atomic and Electronic Structures and Dynamics
in Liquid Alloys near Eutectic Point

Abstract

Electronic structures and dynamics in liquid alloy Sn_xPb_100-x near the eutectic point (x=73.9) are studied in the first-principles molecular dynamics. Position of the first peak in the calculated partial radial distribution function agrees with the experimental one for pure liquid metals while its height and shape suggest more disordered local structures. No appreciable segregation of particular elements is observed. The electronic structure is essentially metallic with separated s- and p-bands, which are characteristic in heavy group-IV elements with strong relativistic effects on the valence electrons. Bond charge indicative of the covalent nature of the electronic states is found in a snapshot of the valence charge density but a life time of such bonding is at most several tenths of psec, which is of the order of magnitude of the atomic vibrations.