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.
Highlights
Molecular dynamics (MD) simulations have demonstrated how helpful they can be for the study of alloys, leading to the knowledge of partial structures and chemical order [1, 2]
Ab-initio MD simulations are performed which provide us with configurations from which energies and forces are obtained; these are considered as reference data
Some checks are necessary and the fitting procedure can be tested by comparing ab-initio and classical MD predictions for the partial structures
Summary
Molecular dynamics (MD) simulations have demonstrated how helpful they can be for the study of alloys, leading to the knowledge of partial structures and chemical order [1, 2]. Non simple metals and alloys are difficult to describe using pair potentials. Ab-initio methods are accurate, they are limited as far as the number of particles is concerned. We apply a method developed by Mihalkovic et al [3] to the case of liquid Li70-Bi30 alloy, a composition close to the Li3Bi compound forming one. The temperature is 1073 K and the corresponding density, =4.73 g/cm. The temperature is 1073 K and the corresponding density, =4.73 g/cm3 Under these conditions, this alloy is far from being a simple metal (i.e. nearly-free electronlike) as shown by its electrical resistivity [4]. It is suspected to lie on the borderline between a metallic and an ionic liquid
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