Simulation of Segregation to Interfaces in Metal-Oxides

Abstract

AbstractSegregation of isovalent cation impurities to (001) and (011) free surfaces in (Co0.3Ni0.7)O and (Fe0.12Mn0.88)O was investigated using atomistic computer simulations. Impurity concentrations were represented by a mean-field approximation, and equilibrium distributions of impurities were calculated by minimization of the free energy. Surface energy effects were found to dominate segregation behavior, even when in competition with misfit strain energy effects. These Free Energy method predictions compared well with more accurate Monte Carlo simulations, suggesting that the mean-field representation of impurity concentration is satisfactory for this application.