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Molecular Dynamics simulations of displacement cascades: role of the interatomic potentials and of the potential hardening

Published online by Cambridge University Press:  21 March 2011

C.S. Becquart
Affiliation:
Laboratoire de Métallurgie Physique et Génie des Matériaux, UMR 8517, Université de Lille I, 59655 Villeneuve d'Ascq Cédex, France
C. Domain
Affiliation:
EDF – R&D Département EMA, Les renardières, F-77818 Moret sur Loing Cédex, France
A. Legris
Affiliation:
Laboratoire de Métallurgie Physique et Génie des Matériaux, UMR 8517, Université de Lille I, 59655 Villeneuve d'Ascq Cédex, France
J.C. van Duysen
Affiliation:
EDF – R&D Département EMA, Les renardières, F-77818 Moret sur Loing Cédex, France
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Abstract

The role of the interatomic potentials on the primary damage has been investigated by Molecular Dynamics (MD) simulations of displacement cascades with three different interatomic potentials dedicated to α-Fe. The primary damage, caused by the neutron interaction with the matter, has been found to be potential sensitive. We have investigated the equilibrium parts of the potential as well as the “short distance interactions” which appear to have a strong influence on the cascade morphology and defects distribution at the end of the cascade. The static properties as well as dynamical (thermal) characteristics of the potentials have been considered; the kinetic and potential energy transfers during the collisions have also been studied.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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References

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Molecular Dynamics simulations of displacement cascades: role of the interatomic potentials and of the potential hardening
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