The structural and electronic properties of liquid Aluminium-Transition metal alloys
The structural and electronic properties of liquid Aluminium-Transition metal alloys are studied within the framework of the Tight-Binding (TB) approximation. The atomic structure is calculated using molecular dynamics simulations based on effective interatomic forces derived from a tight-binding-bond (TBB) approach built on a Bethe lattice. The electronic structure is calculated self-consistently using the same tight-binding Hamiltonian but coupled with the recursion method. It is shown that the bond-order depends strongly on the strength of the pd hybridization in the AB alloy, leading to non-additive potentials with a strong preference for the formation of pair of unlike atoms and short bond-distances in the A-B pairs. This is illustrated by studying the electronic and structural properties of liquid Al80Ni20 and Al80Mn20 alloys and by comparing our results with the available experimental ones.