Hostname: page-component-76fb5796d-9pm4c Total loading time: 0 Render date: 2024-04-27T19:58:57.023Z Has data issue: false hasContentIssue false
  • English
  • Français

Simple Flexible Boundary Conditions for the Atomistic Simulation of Dislocation Core Structure and Motion

Published online by Cambridge University Press:  01 January 1992

Roberto Pasianot ,
Eduardo J. Savino ,
Zhao-Yang Xie  and
Diana Farkas
Roberto Pasianot
Affiliation:
C.N.E.A., Av. Libertador 8250, Buenos Aires 1429, Argentina.
Eduardo J. Savino
Affiliation:
C.N.E.A., Av. Libertador 8250, Buenos Aires 1429, Argentina.
Zhao-Yang Xie
Affiliation:
Department of Materials Science and Engineering, VPI & SU, Blacksburg, VA 24061, USA.
Diana Farkas
Affiliation:
Department of Materials Science and Engineering, VPI & SU, Blacksburg, VA 24061, USA.
Get access

Abstract

Flexible boundary codes for the atomistic simulation of dislocations and other defects have been developed in the past mainly by Sinclair [1], Gehlen et al.[2], and Sinclair et al.[3]. These codes permitted the use of smaller atomic arrays than rigid boundary codes, gave descriptions of core non-linear effects and allowed fair assessments of the Peierls stress for dislocation motion. Green functions (continuum or discrete) or surface traction forces were used to relax the boundary atoms.

A much simpler approach is followed here. Core and mobility effects at the boundary are accounted for by a dipole tensor centered at the dislocation line, whose components constitute six more parameters of the minimization process. Results are presented for [100] dislocations in NiAl. It is shown that, within the limitations of the technique, reliable values of the Peierls stress are obtained.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 85
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. Sinclair, J.E., Journ. Appl. Phys. 42, 5321 (1971).Google Scholar
2. Gehlen, P.C., Hirth, J.P., Hoagland, R.G., and Kanninen, M.F., Journ. Appl. Phys. 43, 3921 (1972).Google Scholar
3. Sinclair, J.E., Gehlen, P.C., Hoagland, R.G., and Hirth, J.P., Journ. Appl. Phys. 49, 3890 (1978).Google Scholar
4. Eshelby, J.D., Read, W.T., and Shockely, W., Acta Metall. 1, 251 (1953).Google Scholar
5. Stroh, A.N., Phil. Mag. 3, 625 (1958).Google Scholar
6. Hirth, J.P. and Lothe, J., “Theory of Dislocations” , 2nd Ed., Wiley & Sons (1982).Google Scholar
7. Pasianot, R., Farkas, D., and Savino, E.J., J. Phys. III 1, 997 (1991).Google Scholar
8. Norgett, M.J., Perrin, R.C., and Savino, E.J., J. Phys. France 2, L73 (1972).Google Scholar
9. Voter, A.F. and Chen, S.P., MRS Symp. Proc. 82, 175 (1987).Google Scholar