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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