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Primary damage in tungsten using the binary collision approximation, molecular dynamic simulations and the density functional theory
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2016 (English)In: Physica Scripta, Institute of Physics Publishing (IOPP), 2016, no T167Conference paper (Refereed)Text
Abstract [en]

The damage produced by primary knock-on atoms (PKA) in W has been investigated from the threshold displacement energy (TDE) where it produces one self interstitial atom-vacancy pair to larger energies, up to 100 keV, where a large molten volume is formed. The TDE has been determined in different crystal directions using the Born-Oppenheimer density functional molecular dynamics (DFT-MD). A significant difference has been observed without and with the semi-core electrons. Classical MD has been used with two different empirical potentials characterized as 'soft' and 'hard' to obtain statistics on TDEs. Cascades of larger energy have been calculated, with these potentials, using a model that accounts for electronic losses (Sand et al 2013 Europhys. Lett. 103 46003). Two other sets of cascades have been produced using the binary collision approximation (BCA): a Monte Carlo BCA using SDTrimSP (Eckstein et al 2011 SDTrimSP: Version 5.00. Report IPP 12/8) (similar to SRIM and MARLOWE (RSICC Home Page. ( (accessed May, 2014)). The comparison of these sets of cascades gave a recombination distance equal to 12 Å which is significantly larger from the one we reported in Hou et al (2010 J. Nucl. Mater. 403 89) because, here, we used bulk cascades rather than surface cascades which produce more defects (Stoller 2002 J. Nucl. Mater. 307 935, Nordlund et al 1999 Nature 398 49). Investigations on the defect clustering aspect showed that the difference between BCA and MD cascades is considerably reduced after the annealing of the cascade debris at 473 K using our Object Kinetic Monte Carlo model, LAKIMOCA (Domain et al 2004 J. Nucl. Mater. 335 121).

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2016. no T167
Keyword [en]
binary collision approximation, DFT-MD, recombination distance, threshold displacement energy, Aluminum, Collisional plasmas, Molecular dynamics, Monte Carlo methods, Surface defects, Binary collision approximations, Density functionals, Empirical potentials, Kinetic Monte Carlo model, Primary knock-on atoms, Self-interstitial atoms, Density functional theory
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-188319DOI: 10.1088/0031-8949/T167/1/014018ScopusID: 2-s2.0-84959935209OAI: diva2:936264
15th International Conference on Plasma-Facing Materials and Components for Fusion Applications, PFMC 2015, 18 May 2015 through 22 May 2015

QC 20160613

Available from: 2016-06-13 Created: 2016-06-09 Last updated: 2016-06-13Bibliographically approved

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