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Diffusion at Interfaces: Microscopic Concepts pp 155–169Cite as

Computer Simulation of Segregation and Diffusion at Oxide Interfaces

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Part of the book series: Springer Series in Surface Sciences ((SSSUR,volume 12))

Abstract

Static lattice calculations of ionic materials can give quantitative prediction and interpretation of experiment. The method is briefly reviewed in this paper and two examples of recent applications to interface properties are given. Firstly, we consider impurity segregation to the crystal surface. Calculations of isovalent impurities (particularly calcium) in magnesium oxide and aliovalent magnesium in α-alumina are discussed and compared with recent experimental data. Questions of the defect vibrational entropy and the consequences of defect charge on surface-defect interactions is considered. Secondly, we discuss calculations on diffusion down grain boundaries in nickel oxide. These studies are aimed at interpreting the apparent enhanced diffusion observed in polycrystalline scales growing on the oxidising metal. The grain boundary diffusion is thought to determine the oxidation rate.

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Author information

Authors and Affiliations

  1. Theoretical Physics Division, Harwell Laboratory, OX110RA, Oxfordshire, England

    P. W. Tasker

  2. ICI plc, The Heath, Runcorn, P.O.Box 11, WA74QE, Cheshire, England

    W. C. Mackrodt

Authors
  1. P. W. Tasker
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  2. W. C. Mackrodt
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Editor information

Editors and Affiliations

  1. Laboratory for Surface Science & Technology, Department of Physics, University of Maine at Orono, 04469, Orono, ME, USA

    Michael Grunze  & Jeffrey J. Weimer  & 

  2. Department of Physics, Dalhousie University, B3H3J5, Halifax, Nova Scotia, Canada

    Hans Jürgen Kreuzer

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© 1988 Springer-Verlag Berlin Heidelberg

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Tasker, P.W., Mackrodt, W.C. (1988). Computer Simulation of Segregation and Diffusion at Oxide Interfaces. In: Grunze, M., Weimer, J.J., Kreuzer, H.J. (eds) Diffusion at Interfaces: Microscopic Concepts. Springer Series in Surface Sciences, vol 12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-73632-2_16

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  • DOI: https://doi.org/10.1007/978-3-642-73632-2_16

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-73634-6

  • Online ISBN: 978-3-642-73632-2

  • eBook Packages: Springer Book Archive

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