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Physical Properties of Grain-Boundary Materials: Comparison of EAM and Central-Force Potentials

  • D. Wolf
  • J. Lutsko
  • M. Kluge

Abstract

Three types of grain-boundary phenomena expected to be particularly sensitive functions of a local-volume dependence in the interatomic interaction potentials employed are investigated by means of many-body (embedded-atom and Finnis-Sinclair) and pair potentials. These phenomena are the zero-temperature volume expansion localized at the grain boundaries, the local elastic constants of grain-boundary materials, and their high-temperature stability. The same qualitative behavior is found in all these phenomena for both types of potentials, from which it is concluded that the local-volume dependence, incorporated in the many-body potentials only, does not have a strong effect on the predicted properties of grain-boundary materials. The reasons for these similarities are thought to arise from the fact that most grain-boundary properties are governed, as are those of liquids, by atoms in very close contact; i.e., by the short-range part of the interatomic potential which is of a central-force type in both sets of potentials. However, many-body potentials are expected to represent a given material better than pair-potentials since (i) they usually permit a larger number of adjustable parameters to be fitted to real-material properties, and (ii) in contrast to equilibrium pair-potentials they do not satisfy the Cauchy relation.

Keywords

Volume Expansion Pair Potential Twist Boundary Static Structure Factor Poisson Effect 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1989

Authors and Affiliations

  • D. Wolf
    • 1
  • J. Lutsko
    • 1
  • M. Kluge
    • 1
  1. 1.Materials Science DivisionArgonne National LaboratoryArgonneUSA

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