Multi-Scale Study of the Static Structure of Liquid Li₇₀-Bi₃₀ Alloy

¹ Laboratoire de Physique des Milieux Denses, Université Paul Verlaine – Metz, 57078 Metz Cedex 3, France ^a
2 Institut Laue Langevin, 38042 Grenoble Cedex 9, France
³ Physique des Milieux Denses, IMPMC, CNRS-UMR7590, Université Pierre et Marie Curie, 75252 Paris, France
⁴ Institute of Physics, Slovak Academy of Sciences, 84511 Bratislava, Slovakia

^a Corresponding author: wax@univ-metz.fr

Abstract

A multi-scale approach is applied to study the static structure of Li₇₀-Bi₃₀ liquid alloy. In order to describe the interatomic interactions in this non-simple metal, we make a set of three empirical pair potentials fit ab-initio computations of the forces and energy in this system. Large scale classical simulations are performed using these fitted potentials from which the partial and total structures are computed. These results are validated by comparison with new experimental neutron data. The partial structure clearly indicates heterocoordination, which is consistent with a marked ionic nature of the bonding, in agreement with earlier electrical resistivity measurements.