Correlation between local structure of melts and glass forming ability for Fe70EM10B20 (EM = early transition metal) alloys

The structures of several Fe70EM10B20 (EM = early transition metal) melts are investigated by ab initio molecular dynamics simulation. By combining size and chemical bonding effects, it is clear that different EM elements are associated with different degrees of structural complexity of molten structure which can be observed in the curves of the concentration correlation function. Moreover, Voronoi polyhedron analysis shows that adding EM elements to the liquid structures leads to topological distortion and influences the fractions of main Kasper polyhedra around B atoms. These structural feathers are closely correlated with their glass forming ability as observed in experiment. We further suggest that the concentration correlation function may serve as an efficient tool to evaluate glass forming ability in multiple component alloys.