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  • De Backer, A.; Domain, C.; Becquart, C. S.; Luneville, L.; Simeone, D.; Sand, A. E.; Nordlund, K. (2018)
    The impacts of ions and neutrons in metals cause cascades of atomic collisions that expand and shrink, leaving microstructure defect debris, i.e. interstitial or vacancy clusters or loops of different sizes. In De Backer et al (2016 Europhys. Lett. 115 26001), we described a method to detect the first morphological transition, i.e. the cascade fragmentation in subcascades, and a model of primary damage combining the binary collision approximation and molecular dynamics (MD). In this paper including W, Fe, Be, Zr and 20 other metals, we demonstrate that the fragmentation energy increases with the atomic number and decreases with the atomic density following a unique power law. Above the fragmentation energy, the cascade morphology can be characterized by the cross pair correlation functions of the multitype point pattern formed by the subcascades. We derive the numbers of pairs of subcascades and observed that they follow broken power laws. The energy where the power law breaks indicates the second morphological transition when cascades are formed by branches decorated by chaplets of small subcascades. The subcascade interaction is introduced in our model of primary damage by adding pairwise terms. Using statistics obtained on hundreds of MD cascades in Fe, we demonstrate that the interaction of subcascades increases the proportion of large clusters in the damage created by high energy cascades. Finally, we predict the primary damage of 500 keV Fe ion in Fe and obtain cluster size distributions when large statistics of MD cascades arc not feasible.
  • Klaver, T. P. C.; Zhang, S.; Nordlund, K. (2017)
    We present results of MD simulations of low energy He ion bombardment of low density fuzz in bcc elements. He ions can penetrate several micrometers into sparse fuzz, which allows for a sufficient He flux through it to grow the fuzz further. He kinetic energy falls off exponentially with penetration depth. A BCA code was used to carry out the same ion bombardment on the same fuzz structures as in MD simulations, but with simpler, 10 million times faster calculations. Despite the poor theoretical basis of the BCA at low ion energies, and the use of somewhat different potentials in MD and BCA calculations, the ion penetration depths predicted by BCA are only similar to 12% less than those predicted by MD. The MD-BCA differences are highly systematic and trends in the results of the two methods are very similar. We have carried out more than 200 BCA calculation runs of ion bombardment of fuzz, in which parameters in the ion bombardment process were varied. For most parameters, the results show that the ion bombardment process is quite generic. The ion species (He or H), ion mass, fuzz element (W, Ta, Mo, Fe) and fuzz element lattice parameter turned out to have a modest influence on ion penetration depths at most. An off-normal angle of incidence strongly reduces the ion penetration depth. Increasing the ion energy increases the ion penetration, but the rate by which ion energy drops off at high ion energies follows the same exponential pattern as at lower energies. (C) 2017 Elsevier B.V. All rights reserved.
  • Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E.; Granberg, Fredric; Averback, Robert S.; Stoller, Roger E.; Suzudo, Tomoaki; Malerba, Lorenzo; Banhart, Florian; Weber, William J.; Willaime, Francois; Dudarev, Sergei L.; Simeone, David (2018)
    Scientific understanding of any kind of radiation effects starts from the primary damage, i.e. the defects that are produced right after an initial atomic displacement event initiated by a high-energy particle. In this Review, we consider the extensive experimental and computer simulation studies that have been performed over the past several decades on what the nature of the primary damage is. We review both the production of crystallographic or topological defects in materials as well as radiation mixing, i.e. the process where atoms in perfect crystallographic positions exchange positions with other ones in non-defective positions. All classes of materials except biological materials are considered. We also consider the recent effort to provide alternatives to the current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model for metals. We present in detail new complementary displacement production estimators ("athermal recombination corrected dpa", arc-dpa) and atomic mixing ("replacements per atom", rpa) functions that extend the NRT-dpa, and discuss their advantages and limitations. (C) 2018 The Authors. Published by Elsevier B.V.