Phase stability of Ni-Al nanoparticles

The phase stability of Ni–Al clusters of nanometer size was studied by using the
embedded atom model and Monte Carlo simulation techniques. For temperatures of
500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium
structures of the system were determined and compared with the bulk results. We
found that the bulk NiAl (B2) and Ni3Al (L12) phases were stable phases in the
nanoparticle system; however, for deviations from ideal composition, the analysis
revealed that, because of the surface effect, the composition of the clusters was not
uniform. There was a core region in which the structure was ordered, B2 or L12, with
a composition very close to the ideal, and a chemically disordered mantle region that
allocated the deviations from ideal stoichiometries; in this way, a larger phase field
appeared, indicating trends similar to those found in experiments on nanocrystalline
Ni–Al powder [S.K. Pabi and B.S. Murty, Mater. Sci. Eng. A214, 146 (1996)]. For
concentrations between 37 and 51 at.% Al, an intermediate phase, similar to the
tetragonal L10 martensite, appeared.