INVESTIGADORES
RAMOS Susana Beatriz
congresos y reuniones científicas
Título:
Microstructure of NiAl nanoparticles
Autor/es:
A. M. MONTI; S. RAMOS DE DEBIAGGI; A. CARO
Lugar:
Bariloche
Reunión:
Workshop; Pan American Advanced Study Institute of Physics at the Nanometer Scale (PASI); 2003
Institución organizadora:
Centro Atómico Bariloche
Resumen:
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 [1]. 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.