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

Carolina Björkas; Kai Nordlund; S Dudarev

doi:10.1016/j.nimb.2009.06.123

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

Carolina Björkas, Kai Nordlund, S Dudarev

Research output: Contribution to journal › Conference article › Scientific › peer-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 language	English
Journal	Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms
Volume	267
Pages (from-to)	3204-3208
Number of pages	5
ISSN	0168-583X
DOIs	https://doi.org/10.1016/j.nimb.2009.06.123
Publication status	Published - 2009
MoE publication type	A4 Article in conference proceedings
Event	Unknown host publication - , Netherlands Duration: 1 Jan 1800 → …

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10.1016/j.nimb.2009.06.123

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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 ; Unknown host publication ; Conference date: 01-01-1800",

year = "2009",

doi = "10.1016/j.nimb.2009.06.123",

language = "English",

volume = "267",

pages = "3204--3208",

journal = "Nuclear Instruments \& Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

publisher = "Elsevier B.V.",

}

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 journal › Conference article › Scientific › peer-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

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.

UR - https://www.scopus.com/pages/publications/69949150654

U2 - 10.1016/j.nimb.2009.06.123

DO - 10.1016/j.nimb.2009.06.123

M3 - Conference article

SN - 0168-583X

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

T2 - Unknown host publication

Y2 - 1 January 1800

ER -

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

Abstract

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