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Embedded - Atom - Method Interatomic Potentials for BCC - Iron

Published online by Cambridge University Press:  01 January 1992

G. Simonelli ,
R. Pasianot  and
E.J. Savino
G. Simonelli
Affiliation:
Departamento de Materiales, Comisión Nacional de Energía Atómica, Av. Libertador 8250, (1429) Buenos Aires, Argentina.
R. Pasianot
Affiliation:
Departamento de Materiales, Comisión Nacional de Energía Atómica, Av. Libertador 8250, (1429) Buenos Aires, Argentina.
E.J. Savino
Affiliation:
Departamento de Materiales, Comisión Nacional de Energía Atómica, Av. Libertador 8250, (1429) Buenos Aires, Argentina.
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Abstract

An embedded-atom-method (EAM) interatomic potential [1] for bcc-iron is derived. It is fitted exactly to the lattice parameter, elastic constants, an approximation to the unrelaxed vacancy formation energy, and Rose's expression for the cohesive energy [2]. Formation energies and relaxation volumes of point defects are calculated. We find that the relative energies of the defect configurations depend on the functional fitting details of the potential considered, mainly its range: the experimental interstitial configuration of lowest energy can be reproduced by changing this parameter. This result is confirmed by calculating the same defect energies using other EAM potentials, based on the ones developed by Harrison et al. [3].

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 567
Copyright
Copyright © Materials Research Society 1993

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References

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