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Simulation of Segregation to Free Surfaces in Cubic Oxides
Author(s) -
Battaile Corbett C.,
Najafabadi Reza,
Srolovitz David J.
Publication year - 1995
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1995.tb07954.x
Subject(s) - materials science , surface energy , free surface , metal , chemical physics , field (mathematics) , strain energy , thermodynamics , condensed matter physics , chemistry , physics , metallurgy , composite material , mathematics , finite element method , pure mathematics
Segregation of isovalent solute cations to (001) and (001) free surfaces in cubic metal oxides is investigated using atomistic computer simulations. Solute concentrations are represented by a mean‐field approximation, and equilibrium distributions of solute are calculated by minimizing the free energy. Surface energy effects are found to dominate segregation behavior, even when in competition with misfit strain energy effects. Results are compared with a conventional Langmuir‐McLean (LM) analysis. The two approaches are found to agree well in certain cases, but the LM treatment fails to reproduce important phenomena revealed using the free energy method (i.e., segregation to subsurface atomic layers).