Abstract Scope |
We have recently published the results of atomistic simulations of grain boundary segregation in the Cantor alloy: Co20Ni20Cr20Fe20Mn20, using the LAMMPS software in conjunction with Modified Embedded Atom Method (MEAM) potentials. Those previous simulations required significant computation resources (typical simulations made use of ~100 parallel processors for about 2 to 3 hours), whereas a typical computation using our analytical model takes less than 1 minute on a laptop. Here, we compare the results obtained on surface segregation by computer simulations, in several of the binary systems that underlie the Cantor alloy, with the results of a simple nearest neighbor bond model. For maximum consistency of the comparison, the thermodynamic parameters required for the simple model have been estimated with the MEAM potentials used in the atomistic modeling. With these parameters, total adsorption is correctly estimated, although adsorbate distribution can be somewhat different, due to the different range of interactions. |