Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten

Andrea Elisabet Sand, J. Dequeker, C. S. Becquart, C. Domain, Kai Henrik Nordlund

Research output: Contribution to journalArticleScientificpeer-review

36 Citations (Scopus)

Abstract

The reliability of atomistic simulations of primary radiation damage hinges on the quality of the interatomic potential. However, irradiation induced collision cascades involve strongly non-equilibrium processes, and thus depend on properties of potentials not usually included in the potential fitting. Here, we compare the predictions of five interatomic potentials for tungsten in cascade simulations with primary knock-on energies ranging from threshold energies for defect production, up to 200 keV. The highest energies represent the energetic recoils induced by the 14 MeV fusion neutron irradiation. We further compare properties related to dynamic collisions predicted by the different potentials to DFT calculations, to assess the accuracy of these predictions. We also present two hardened versions of a recent EAM-type potential, and demonstrate explicitly the importance of carefully adjusting the range of the potential at interaction distances smaller than those included in the fitting of potentials to equilibrium properties. (C) 2015 Elsevier B.V. All rights reserved.

Original languageEnglish
JournalJournal of Nuclear Materials
DOIs
Publication statusPublished - Mar 2016
MoE publication typeA1 Journal article-refereed

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