The structure of liquid Mg–Cu binary alloys

The liquid structure of Mg–Cu binary alloys was investigated by ab initio molecular dynamic simulations. The variations of partial pair correlation function with the composition were characterized. It has been shown that in liquid eutectic alloys the like atoms can form aggregates more easily. And the concentration correlation function of the liquid alloys shows that in liquid Mg2Cu alloy, there is a strong chemical bond between unlike atoms. The Voronoi polyhedra validates that there are large amounts of topological short-range-orders with coordination numbers of 13 in liquid alloys of complete amorphous region, which agrees well with the self-diffusion coefficients.