A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters
Departamento de Física de la Materia Condensada, Facultad de
Física, Universidad de Santiago de Compostela,
15706 Santiago de Compostela,
Published online: 15 December 1999
Using the noncentral embedded atom model potential recently proposed by Besson and Morillo for bulk alloys (), we performed computer simulations to predict the ground-state configurations of and clusters (). The computed structures of clusters are in general agreement with such theoretical results as have been obtained by density functional calculations (i.e. for ). The results for Fe-rich clusters show surface segregation of Al, which is in keeping with the findings of a previous study of clusters.
PACS: 36.40.-c – Atomic and molecular clusters / 61.46.+w – Clusters, nanoparticles, and nanocrystalline materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999