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Molecular dynamics simulations of threshold displacement energies in Fe
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
2006 (English)In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 246, no 2, 322-332 p.Article in journal (Refereed) Published
Abstract [en]

We compare systematically the threshold displacement energy surface of 11 interatomic potentials in Fe. We discuss in detail different possible definitions of threshold displacement energies, and how they relate to different kinds of experimental threshold displacement energies. We compare the threshold results to experiments, and find that none of the 11 tested potentials agrees fully with experiments. However, all the potentials predict some qualitative features in the same way, most importantly that the threshold energy surface close to the 100 crystal direction is flat and that the largest threshold energies occur around very roughly the 123 crystal direction.

Place, publisher, year, edition, pages
2006. Vol. 246, no 2, 322-332 p.
Keyword [en]
Fe, simulation, threshold displacement energy, embedded-atom method, alpha-iron, computer-simulation, interatomic potentials, collision cascades, defect production, radiation damage, bcc metals, anisotropy, crystals
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-15687DOI: 10.1016/j.nimb.2006.01.003ISI: 000237677900006Scopus ID: 2-s2.0-33646078114OAI: oai:DiVA.org:kth-15687DiVA: diva2:333729
Note

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Wallenius, Janne

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