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

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.