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The calculation of stacking fault energies in close-packed metals

Published online by Cambridge University Press:  31 January 2011

S. Crampin ,
K. Hampel ,
D. D. Vvedensky  and
J. M. MacLaren
S. Crampin
Affiliation:
The Blackett Laboratory, Imperial College, London, SW7 2BZ United Kingdom
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
J. M. MacLaren
Affiliation:
Theoretical Division, MS-B262, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Abstract

The one-electron theory of metals is applied to the calculation of stacking fault energies in face-centered cubic metals. The extreme difficulties in calculating fault energies of the order of 0.01 eV/(interface unit-cell area) are overcome by applying the Force theorem and using the layer–Korringer–Kohn–Rostoker method to determine the charge density of isolated defects. A simple scheme is presented for accommodating deviations from charge neutrality inherent in this approach. The agreement between theoretical and experimental values for the stacking fault energy is generally good, with contributions localized to within three atomic planes of the fault, but suggest the quoted value for Rh is a significant overestimation.

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Articles
Information
Journal of Materials Research , Volume 5 , Issue 10 , October 1990 , pp. 2107 - 2119
Copyright
Copyright © Materials Research Society 1990

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References

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