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Segregation effects in the formation of nanostructured NixAl1-x alloys: a computer simulation study

Cluster assembled materials represent a novel class of nanostructured solids which properties may strongly deviate from those of single crystal or amorphous solids with the same composition. At present time, most studies report about mono- elemental nanostructured materials. However, alloys and, in particular, bimetallic systems are well known for their technological interest and are of high innovative potentialities in their nanostructured form. The aim of the present work is to model on the atomic scale the structural and segregation properties in the NixAl1-x bimetallic nanostructured materials that are synthesized from isolated clusters. Therefore, we use classical Molecular Dynamics (MD) and Metropolis Monte-Carlo (MC) techniques. The combination of MC and MD codes allows modelling both the syntheses of these materials and the segregation phenomenon.