RAMOS susana Beatriz
congresos y reuniones científicas
Microstructure of NiAl nanoparticles
A. M. MONTI; S. RAMOS DE DEBIAGGI; A. CARO
Workshop; Pan American Advanced Study Institute of Physics at the Nanometer Scale (PASI); 2003
Centro Atómico Bariloche
The structural properties of Ni-Al clusters of nanometer size are studied by atomistic simulations. We use the embedded atom model (EAM) and the Monte Carlo (MC) method to predict the equilibrium structures of isolated nanoparticles of sizes ranging from 1.5 to 6 nm diameter. In a previous work, it was predicted that the bulk NiAl (B2) and Ni3Al (L12) phases are also stable phases in the nanoparticle system . The crystallites were found to have an ordered core with compositions close to the ideal stoichiometry and a mantle which is subjected to Al segregation. In the present work we analyze the size dependence of the structural properties of these clusters and their evolution to the bulk expected behavior for compositions close to the L12. The occurrence of the metastable L10 phase is also analyzed. We compare the predictions of different n-body potentials proposed in the literature.