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A Comparative Atomistic Study of the Structure of Grain Boundaries in Tungsten

Published online by Cambridge University Press:  01 January 1992

A. Marinopoulos ,
M. Sob ,
V. Vitek  and
A. E. Carlsson
A. Marinopoulos
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104-6202, U.S.A.
M. Sob
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104-6202, U.S.A.
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104-6202, U.S.A.
A. E. Carlsson
Affiliation:
Department of Physics,Washington University, St. Louis, MO 63130-4899, U.S.A.
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Abstract

Most atomistic studies of grain boundaries have been carried out using central forces to describe atomic interactions. However, in transition metals with unfilled d-bands the angular dependence of interatomic forces may be important. The purpose of this paper is to investigate the significance of angular forces in the case of Tungsten. The calculations have been performed for the Σ5(210) symmetrical tilt grain boundary using two alternate approaches. First are the central-force many-body potentials of the Finnis-Sinclair type. The second are the angular dependent potentials obtained via a moment analysis of the electronic density of states. The results of these two approaches are compared by analyzing the boundary structures, the relative displacements of the adjoining grains and the expansion. Differences in structural characteristics are discussed in terms of the effect of angular forces.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 491
Copyright
Copyright © Materials Research Society 1993

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References

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