Hostname: page-component-586b7cd67f-gb8f7 Total loading time: 0 Render date: 2024-11-29T07:24:02.608Z Has data issue: false hasContentIssue false
  • English
  • Français

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.
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1 Finnis, M. W. and Sinclair, J. E., Phil. Mag. A, 50, 45 (1984).Google Scholar
2 Ackland, G. J. and Thetford, R., Phil. Mag. A, 56, 15 (1987).Google Scholar
3 Daw, M. S. and Baskes, M. I., Phys. Rev. Lett., 50, 1285 (1983).Google Scholar
4 Moriarty, J. A., Phys. Rev. B, 38, 3199 (1988).Google Scholar
5 Carlsson, A. E., Phys. Rev. B, 44, 6590 (1991).Google Scholar
6 Kress, J. D. and Voter, A. F., Phys. Rev. B, 43, 12607 (1991).Google Scholar
7 Pettifor, D. G. and Aoki, M. in Adriatico Conference on Structural and Phase Stability of Alloys, edited by Moran-Lopez, J. L. and Sanchez, J. M. (Plenum Press, New York, 1992).Google Scholar
8 Sob, M., Vitek, V. and Oh, Y., in Computational Methods in Materials Science, edited by Mark, J. E., Glicksman, M. E. and Marsh, S. P. (Mater. Res. Soc. Proc. 278, Pittsburgh, PA, 1992) pp. 205–209.Google Scholar
9 Carlsson, A. E., in Defects in Materials, edited by Bristowe, P. D., Epperson, J. E., Griffith, J.E. and Liliental-Weber, Z. (Mater. Res. Soc. Proc. 209, Pittsburgh, PA, 1991) pp. 165–170. Google Scholar
10 Slater, J. C. and Koster, G. F., Phys. Rev. 94, 1498 (1954).Google Scholar
11 Wigner, E. and Seitz, F., Phys. Rev., 43, 804 (1933).Google Scholar
12 Friedel, J. in The Physics of Metals, edited by Ziman, J. M. (Cambridge University Press, New York, 1969) pp. 340–408. Google Scholar
13 Gelatt, C. D., Ehrenreich, H. and Watson, R. E., Phys. Rev. B, 15, 1613 (1977).Google Scholar
14 Friedel, J., Adv., Phys., 3, 446 (1954).Google Scholar
15 Gaspard, J. P. and Lambin, P., in The Recursion Method and Its Applications, edited by Pettifor, D. G. and Weaire, D. L. (Springer, New York, 1985) pp. 72–83.Google Scholar
16 Carlsson, A. E., Fedders, P. A. and Myles, C. W., Phys. Rev. B, 41, 1247 (1990).Google Scholar