Monte Carlo simulation of segregation in ceramic thin films

J A Purton, M Y Lavrentiev, N L Allan, I T Todorov

Research output: Contribution to journalArticle (Academic Journal)

9 Citations (Scopus)

Abstract

A Monte Carlo exchange technique is used to study segregation in thin ceramic films with application to MgO/MnO. The approach is not restricted to the dilute limit. Surface concentrations as a function of temperature and film composition are determined directly from the simulations. For all compositions studied (Mn chi Mg1-chi O, 0 <= chi <= 1) the (001) 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. The calculated enthalpies of segregation of Mn2+ for the thin film are strongly dependent on the total Mn2+ concentration at small Mn2+ concentrations, with the enthalpy of segregation varying by a factor of two with surface coverage.

Original languageEnglish
Pages (from-to)3601-3604
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume7
Issue number20
DOIs
Publication statusPublished - 2005

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