Molecular dynamics study of equilibrium concentration profiles and the gradient energy coefficient in Cu-Pb nanodroplets

Atomistic simulations were used to equilibrate the concentration profiles in 5.3nm liquid droplets for an embedded atom method model of Cu-Pb. The strong tendency of Pb to surface segregate establishes a nonuniform profile, which decays over a length comparable to the particle radius. With the free energy vs composition determined from separate Monte Carlo simulations, the composition profile can be analyzed in terms of the Cahn-Hilliard …