Modelling radiation effects using the ab-initio based tungsten and vanadium potentials

Carolina Björkas, Kai Nordlund, S Dudarev

    Research output: Contribution to journalConference articleScientificpeer-review

    Abstract

    The Embedded Atom Model (EAM) Derlet-Nguyen-Manh-Dudarev tungsten and vanadium potentials were modified to correctly reproduce the experimentally obtained defect threshold energies. This was done by letting the interactions at short distances be dictated by the universal screened Coulomb potential. Both the repulsive part and the electron density function of the potentials were modified. The potentials were then used in collision cascade simulations and the resulting defects were compared with the corresponding defects in iron. Based on this comparison, factors affecting the outcome of a cascade were identified. (C) 2009 Published by Elsevier B.V.
    Original languageEnglish
    JournalNuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms
    Volume267
    Pages (from-to)3204-3208
    Number of pages5
    ISSN0168-583X
    DOIs
    Publication statusPublished - 2009
    MoE publication typeA4 Article in conference proceedings
    EventUnknown host publication - , Netherlands
    Duration: 1 Jan 1800 → …

    Cite this

    @article{71eacf2f0487479da6ae86a298a0e693,
    title = "Modelling radiation effects using the ab-initio based tungsten and vanadium potentials",
    abstract = "The Embedded Atom Model (EAM) Derlet-Nguyen-Manh-Dudarev tungsten and vanadium potentials were modified to correctly reproduce the experimentally obtained defect threshold energies. This was done by letting the interactions at short distances be dictated by the universal screened Coulomb potential. Both the repulsive part and the electron density function of the potentials were modified. The potentials were then used in collision cascade simulations and the resulting defects were compared with the corresponding defects in iron. Based on this comparison, factors affecting the outcome of a cascade were identified. (C) 2009 Published by Elsevier B.V.",
    author = "Carolina Bj{\"o}rkas and Kai Nordlund and S Dudarev",
    note = "Volume: 267 Host publication title: Ninth International Conference on Computer Simulation of Radiation Effects in Solids Proceeding volume:",
    year = "2009",
    doi = "10.1016/j.nimb.2009.06.123",
    language = "English",
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    pages = "3204--3208",
    journal = "Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms",
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    publisher = "Elsevier",

    }

    Modelling radiation effects using the ab-initio based tungsten and vanadium potentials. / Björkas, Carolina; Nordlund, Kai; Dudarev, S.

    In: Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms, Vol. 267, 2009, p. 3204-3208.

    Research output: Contribution to journalConference articleScientificpeer-review

    TY - JOUR

    T1 - Modelling radiation effects using the ab-initio based tungsten and vanadium potentials

    AU - Björkas, Carolina

    AU - Nordlund, Kai

    AU - Dudarev, S

    N1 - Volume: 267 Host publication title: Ninth International Conference on Computer Simulation of Radiation Effects in Solids Proceeding volume:

    PY - 2009

    Y1 - 2009

    N2 - The Embedded Atom Model (EAM) Derlet-Nguyen-Manh-Dudarev tungsten and vanadium potentials were modified to correctly reproduce the experimentally obtained defect threshold energies. This was done by letting the interactions at short distances be dictated by the universal screened Coulomb potential. Both the repulsive part and the electron density function of the potentials were modified. The potentials were then used in collision cascade simulations and the resulting defects were compared with the corresponding defects in iron. Based on this comparison, factors affecting the outcome of a cascade were identified. (C) 2009 Published by Elsevier B.V.

    AB - The Embedded Atom Model (EAM) Derlet-Nguyen-Manh-Dudarev tungsten and vanadium potentials were modified to correctly reproduce the experimentally obtained defect threshold energies. This was done by letting the interactions at short distances be dictated by the universal screened Coulomb potential. Both the repulsive part and the electron density function of the potentials were modified. The potentials were then used in collision cascade simulations and the resulting defects were compared with the corresponding defects in iron. Based on this comparison, factors affecting the outcome of a cascade were identified. (C) 2009 Published by Elsevier B.V.

    U2 - 10.1016/j.nimb.2009.06.123

    DO - 10.1016/j.nimb.2009.06.123

    M3 - Conference article

    VL - 267

    SP - 3204

    EP - 3208

    JO - Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms

    JF - Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms

    SN - 0168-583X

    ER -