Chemical and icosahedral short-range orders in liquid and undercooled Al80Mn20 and Al80Ni20 alloys:: A first-principles-based approach -: art. no. 104508

Atomic structures of stable liquid and undercooled liquid Al80Mn20 and Al80Ni20 alloys have been calculated by first-principles molecular-dynamics simulations. For both alloys, the local structure as defined by the Faber-Ziman pair-correlation functions is characterized by a strong Al-transition-metal affinity, which leads to a well-pronounced chemical short-range order which is more temperature dependent for Al80Mn20 than for Al80Ni20. In addition, a structural analysis using three-dimensional pair analysis techniques has been performed in details. More particularly, we find that the fivefold local symmetry around Mn atoms is predominant in both stable and undercooled Al80Mn20 alloys and displays no significant variation with temperatures. On the contrary, in Al80Ni20, a strong variation of the topological short-range order is observed since in the undercooled state, the local environment of Ni atoms is characterized by the predominance of the fivefold symmetry over the close-packed local symmetry which is opposed to what occurs in the stable liquid phase. (c) 2005 American Institute of Physics.