LOCAL ORDER OF LIQUID AND UNDERCOOLED TRANSITION METAL BASED SYSTEMS: AB INITIO MOLECULAR DYNAMICS STUDY

An overview of a recent series of ab initio molecular dynamics (MD) simulations for pure liquid transition metals as well as for transition metals (TM) based liquid alloys is presented. The aim is to investigate the local structure of these systems and their evolution upon undercooling, and our results are analyzed through a three-dimensional picture of the short-ranger order (SRO) by means of the common-neighbor analysis. Recent diffraction experiments indicate that the structure of both pure metals and alloys in undercooled states is dominated by an icosahedral SRO. We find that the five-fold symmetry is already present in the liquid state of all the studied systems. However our findings show that the five-fold symmetry in the liquid state as well as its evolution upon undercooling depends on the system under consideration. For Ni , Zr , and Ta , local configurations are more complex than that given by the simple icosahedron. For Al 80 Ni 20 and Al 80 Mn 20 alloys, local configurations are the result of a strong competition between chemical and topological effects; the key role played by the occurrence of localized magnetic moments of Mn atoms to interpret their short-range arrangements is emphasized, and the time evolution of the configurations is examined in terms of the mean square displacements.