Ab initio molecular-dynamics simulations of short-range order in liquid Al80Mn20 and Al80Ni20 alloys.
Atomic structures of liquid Al80Mn20 and Al80Ni20 have been calculated by first-principles molecular-dynamics simulations. For both liquid alloys, the local structure is characterized by a strong Al-TM (transition metal) affinity, which leads to a well-pronounced chemical short-range order. However, we show that the occurrence of magnetic moments localized on Mn atoms plays a key role in determining the short-range arrangement of Mn atoms which is also interpreted on the basis of the local fivefold symmetry.
Jakse
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Laboratoire de Théorie de la Matière Condenseé, Université de Metz, 1. Boulevard FD Arago, 57078 Metz Cedex 3, France.
Lebacq
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O
Pasturel
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A