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- W2076564967 abstract "A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to the Mg1−xMnxO {1 0 0} and {2 1 0} surfaces. Unlike previous atomistic simulations of segregation the method is not restricted to the dilute limit. For all compositions studied (0⩽x⩽1), the surface is Mn2+ rich; the occupancy of sites by Mn2+ decreases rapidly with depth. The ratio of the number of Mn2+ to Mg2+ ions at the surface decreases as a function of temperature. Segregation is greater at {2 1 0} than {0 0 1} surface, consistent with the relative difference in surface energies. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. The calculated enthalpies of segregation are strongly dependent on the surface coverage, particularly for low Mn2+ mole fractions." @default.
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- W2076564967 date "2006-08-01" @default.
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- W2076564967 title "Monte Carlo simulation of segregation in ceramic thin films: Comparison of the MgO/MnO {100} and {210} surfaces" @default.
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- W2076564967 doi "https://doi.org/10.1016/j.jcrysgro.2006.05.031" @default.
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