Atomistic Monte Carlo Simulations of Surface Segregation in (FexMn1-x)O and (NixCo1-x)O

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Original languageEnglish
Pages (from-to)401-405
Journal / PublicationMaterials Research Society Symposium - Proceedings
Publication statusPublished - 1996
Externally publishedYes


Title1995 MRS Fall Meeting
PlaceUnited States
Period27 November - 1 December 1995


An atomistic Monte Carlo (MC) method has been used to predict equilibrium segregation of isovalent cations to (001) surfaces in (FexMn1-x)O and (NixCo1-x)O. The surface is found to be enriched with solvent in both systems. Long-range electrostatic interactions and atomic motions that occur on small time scales make the MC approach very computationally demanding. The Free Energy Minimization (FEM) method is a more efficient alternative for performing such segregation simulations, but involves several approximations. Comparison of the surface segregation profiles determined using the MC and FEM simulation methods show that the two are essentially indistinguishable. The FEM results can be obtained about 1,000 times faster than the MC predictions. Therefore, the FEM method is a practical and accurate alternative to the more cumbersome MC approach.