Surface composition of alloys via BFS atomistic Monte Carlo simulation

We have computed, via Monte Carlo atomistic simulation, the heats of segregation for the (1 0 0) surface of bcc binary alloys, including all combinations of V, Cr, Fe, Nb, Ta and W. Energetics are computed using the Bozzolo–Ferrante–Smith method for alloys, with and without atomistic relaxation. We discuss segregation trends in the context of the mechanisms believed to drive the segregation, and examine in more detail specific binaries in which the effects of these mechanisms are particularly evident.