Effects of the short-range repulsive potential on cascade damage in iron

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http://hdl.handle.net/10138/237037

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Byggmästar , J , Granberg , F & Nordlund , K 2018 , ' Effects of the short-range repulsive potential on cascade damage in iron ' , Journal of Nuclear Materials , vol. 508 , pp. 530-539 . https://doi.org/10.1016/j.jnucmat.2018.06.005

Title: Effects of the short-range repulsive potential on cascade damage in iron
Author: Byggmästar, J.; Granberg, F.; Nordlund, K.
Contributor organization: Department of Physics
Date: 2018-09
Language: eng
Number of pages: 10
Belongs to series: Journal of Nuclear Materials
ISSN: 0022-3115
DOI: https://doi.org/10.1016/j.jnucmat.2018.06.005
URI: http://hdl.handle.net/10138/237037
Abstract: Recent work has shown that the repulsive part of the interatomic potential at intermediate atomic separations strongly affects the extent and morphology of the damage produced by collision cascades in molecular dynamics simulations. Here, we modify an existing embedded atom method interatomic potential for iron to more accurately reproduce the threshold displacement energy surface as well as the many-body repulsion at intermediate and short interatomic distances. Using the modified potential, we explore the effects of an improved repulsive potential on the primary damage production and the cumulative damage accumulation in iron. We find that the extent of the damage produced by single cascades, in terms of surviving Frenkel pairs, directly correlates with the change in threshold displacement energies. On the other hand, the damage evolution at higher doses is more dependent on the formation and stability of different defect clusters, defined by the near-equilibrium part of the interatomic potential.
Subject: 114 Physical sciences
Interatomic potential
Threshold displacement energy
Molecular dynamics
Iron
Collision cascade
THRESHOLD DISPLACEMENT ENERGIES
EMBEDDED-ATOM-METHOD
ELECTRON-IRRADIATED IRON
MOLECULAR-DYNAMICS
INTERATOMIC POTENTIALS
DEFECT PRODUCTION
RADIATION-DAMAGE
COLLISION CASCADES
FCC METALS
FE
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


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