Hostname: page-component-586b7cd67f-gb8f7 Total loading time: 0 Render date: 2024-11-29T07:23:25.287Z Has data issue: false hasContentIssue false
  • English
  • Français

First-Principles Calculations of Stacking Faults and Grain Boundaries in Metals

Published online by Cambridge University Press:  26 February 2011

K. Hampel ,
D.D. Vvedensky  and
S. Crampin
K. Hampel
Affiliation:
The Blackett Laboratory, Imperial College, London SW7 2BZ, United Kingdom
D.D. Vvedensky
Affiliation:
The Blackett Laboratory, Imperial College, London SW7 2BZ, United Kingdom
S. Crampin
Affiliation:
The Blackett Laboratory, Imperial College, London SW7 2BZ, United Kingdom
Get access

Abstract

A detailed understanding of planar defects plays an important role in the search for a comprehensive description of the mechanical behaviour of metals and alloys. We present calculations for isolated stacking faults and grain boundaries using the layer Korringa-Kohn-Rostoker method including an assessment of the force theorem, which has already proven itself in evaluating defect energies for elemental close-packed metals. These ab initio total energy calculations will be supplemented by a study of the changes in bonding and local magnetic properties near a symmetric Σ5 (310) grain boundary in Fe

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 57
Copyright
Copyright © Materials Research Society 1991

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. MacLaren, J.M., Crampin, S., Vvedensky, D.D. and Pendry, J.B., Phys. Rev. B 40, 12164 (1989).Google Scholar
2. Crampin, S., Vvedensky, D.D., MacLaren, J.M., and Eberhart, M.E., Phys. Rev. B 40, 3413 (1989).Google Scholar
3. Crampin, S., Hampel, K., Vvedensky, D.D. and MacLaren, J.M., J. Mater. Res. 5, 2107 (1990).CrossRefGoogle Scholar
4. Ohnishi, S., Freeman, A.J. and Weinert, M., Phys. Rev. B 28, 6741 (1983).CrossRefGoogle Scholar
5. Liu, F., Press, M.R., Khanna, S.N., and Jena, P., Phys. Rev. B 39, 6914 (1989).Google Scholar
6. Macintosh, A.R. and Andersen, O.K., in Electrons at the Fermi Surface, edited by Springford, M. (Cambridge University Press, Cambridge, 1980).Google Scholar
7. Andersen, O.K., Skriver, H.L., Nohl, H., and Johansson, B., Pure Appl. Chem. 52, 93 (1979).Google Scholar
8. MacLaren, J.M., Crampin, S., and Vvedensky, D.D., Phys. Rev. B 40, 12176 (1989).Google Scholar
9. Hirth, J.P. and Lothe, J., Theory of Dislocations, 2nd ed. (Wiley Interscience, New York, 1982).Google Scholar
10. Temmerman, W.M. and Szotek, Z., Comp. Phys. Rep. 5, 175 (1987).CrossRefGoogle Scholar
11. Crampin, S. and Vvedensky, D.D., unpublished.Google Scholar