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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
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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

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References

REFERENCES

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