Atom ordering in cuboctahedral Ni-Al nanoalloys

NT Wilson, MS Bailey, Roy Johnston

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17 Citations (Scopus)


Energy calculations have been carried out on high-symmetry cuboctahedral Ni-Al nanoalloy clusters, of varying composition, with the interatomic interactions modelled by the Gupta many-body potential. Relaxations of cuboctahedral fragments cut from the bulk lattice of Ni3Al, with 13-561 atoms , were undertaken, as were relaxations of high symmetry clusters with 55 and 147 atoms. The lowest energy isomers were found to be dominated by three factors: the tendency toward mixing due to the favourable energy of mixing, Delta E-mix, the size difference between nickel and aluminium; and the higher cohesive and surface energy of nickel compared to aluminium. The latter two factors favour Al-segregation to the surface. The most stable Ni:Al composition approaches 3:1 for larger clusters. (c) 2006 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)3649-3658
Number of pages10
JournalInorganica Chimica Acta
Issue number11
Publication statusPublished - 1 Aug 2006


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