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We investigated the homogenous nucleation of the stoichiometric B2 and B33phases in the Ni50Zr50 alloy using the persistent embryo method and theclassical nucleation theory. The two phases become very close competitors atlarge supercoolings, which is consistent with the experimental observations. Inthe case of the B2 phase, the linear temperature dependence of the solid-liquidinterface (SLI) free energy extrapolated to the melting temperature leads tothe same value as the one obtained from the capillarity fluctuation method(CFM). In the case of the B33 phases, the SLI free energy is also a linearfunction of temperature at large supercoolings but the extrapolation to themelting temperature leads to a value which is considerably different from theCFM value. This is consistent with the large anisotropy of the SLI propertiesof the B33 phase nearby the melting temperature observed in the simulation ofthe nominally flat interface migration.

Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory