Browsing by Subject "DISLOCATION LOOPS"

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  • Mason, D. R.; Sand, A. E.; Dudarev, S. L. (2019)
    We describe the development of a new object kinetic Monte Carlo (kMC) code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to merge them together. This gradually constructs a database of atomic configurations-a set of relevant defect objects and their possible events generated on-the-fly. Elastic interactions are handled within objects with empirical potentials at short distances, and between spatially distinct objects using the dipole tensor formalism. The model is shown to evolve mobile interstitial clusters in tungsten faster than an equivalent molecular dynamics (MD) simulation, even at elevated temperatures. We apply the model to the evolution of complex defects generated using MD simulations of primary radiation damage in tungsten. We show that we can evolve defect structures formed in cascade simulations to experimentally observable timescales of seconds while retaining atomistic detail. We conclude that the first few nanoseconds of simulation following cascade initiation would be better performed using MD, as this will capture some of the near-temperature-independent evolution of small highly-mobile interstitial clusters. For the 20keV cascade annealing simulations considered here, we observe internal relaxations of sessile objects. These relaxations would be difficult to capture using conventional object kMC, yet are important as they establish the conditions for long timescale evolution.
  • Sand, A. E.; Mason, D. R.; De Backer, A.; Yi, X.; Dudarev, S. L.; Nordlund, K. (2017)
    The sizes of defect clusters, produced in materials by energetic ion or neutron impacts, are critically important input for models describing microstructural evolution of irradiated materials. We propose a model for the distribution of sizes of vacancy and self-interstitial defect clusters formed by high-energy impacts in tungsten, and provide new data from in situ ion irradiation experiments to validate the model. The model predicts the statistics of sub-cascade splitting and the resulting distribution of primary defects extending over the entire range of cluster sizes, and is able to provide initial conditions for quantitative multi-scale simulations of microstructural evolution. [GRAPHICS] .
  • Granberg, Fredric; Byggmästar, Jesper; Nordlund, Kai (2019)
    In order to understand the effect of irradiation on the material properties, we need to look into the atomistic evolution of the system during the recoil event. The nanoscale features formed due to irradiation will ultimately affect the macroscopic properties of the material. The defect production in pristine materials have been subject to investigation previously, but as the dose increases, overlap will start to happen. This effect of cascades overlapping with pre-existing debris has only recently been touched, and mainly been investigated for interstitial-type defects. We focus on vacancy-type defect clusters in BCC Fe and start a recoil event in their near vicinity. The final defect number as well as the transformation of the defect clusters are investigated, and their behaviour is related to the distance between the defect and the cascade centre. We found that for vacancy-type defects, the suppression of defect production is not as strong as previously observed for interstitial-type defects. The cascade-induced transformation, such as change in Burgers vector or creation of dislocations, was determined for all initial defect structures.
  • Granberg, F.; Byggmästar, J.; Nordlund, K. (2020)
    The understanding of materials' behaviour during continuous irradiation is of great interest for utilizing materials in environments where harsh radiation is present, like nuclear power plants. Most power plants, both current and future ones, are based, at least partially, on Fe or FeCr alloys. In this study, we investigate the response of BCC Fe and several FeCr alloys to massively overlapping cascades. The effect of the added chromium on the defect accumulation and defect evolution was studied. Both a bulk setup, for observing the evolution deep inside the material far from grain boundaries and surfaces, and a setup with a nearby open surface, to investigate the effect of a permanent defect sink, were studied. We found that the primary defect production is similar in all materials, and also the build-up before serious overlap is comparable. When cascade overlap starts, we found that different sized clusters are formed in the different materials, depending on the setup. The defect cluster evolution was followed and could be related to the dislocation reactions in the materials. We found that the irradiation mixing was specific to the different chromium concentrations, the low chromium-containing alloy showed ordering, whereas the highest chromium-containing sample showed segregation. (C) 2019 The Authors. Published by Elsevier B.V.
  • Sand, A.E.; Byggmästar, J.; Zitting, A.; Nordlund, K. (2018)
    Most experimental work on radiation damage is performed to fairly high doses, where cascade overlap effects come into play, yet atomistic simulations of the primary radiation damage have mainly been performed in initially perfect lattice. Here, we investigate the primary damage produced by energetic ion or neutron impacts in bcc Fe and W. We model irradiation effects at high fluence through atomistic simulations of cascades in pre-damaged systems. The effects of overlap provide new insights into the processes governing the formation under irradiation of extended defects. We find that cascade overlap leads to an increase in the numbers of large clusters in Fe, while in W such an effect is not seen. A significant shift in the morphology of the primary damage is also observed, including the formation of complex defect structures that have not been previously reported in the literature. These defects are highly self-immobilized, shifting the damage away from the predominance of mobile 1/2〈111〉 loops towards more immobile initial configurations. In Fe, where cascade collapse is extremely rare in molecular dynamics simulations of individual cascades, we observe the formation of vacancy-type dislocation loops from cascade collapse as a result of cascade overlap.
  • Mason, D. R.; Sand, A. E.; Yi, X.; Dudarev, S. L. (2018)
    Recently we have presented direct experimental evidence for large defect clusters being formed in primary damage cascades in self-ion irradiated tungsten [Yi et al., EPL 110:36001 (2015)]. This large size is significant, as it implies that strong elastic interaction between the defects will affect their subsequent evolution, especially if defects are formed close together. Here we present a direct experimental observation of the separation between visible defects in self-ion irradiated tungsten, in the form of a 2d pairwise radial distribution function extracted from transmission electron micrographs (TEM). We also present a detailed analysis of the observed radial distribution function, and infer the probable size and shape of individual cascades. We propose and validate a simple exponential form for the spatial distribution of defects within a single cascade. The cascade statistics necessary have been acquired by developing an automated procedure for analysing black-dot damage in TEM micrographs. We confirm that the same model also produces a high-quality fit to the separation between larger defects observed in MD simulations. For the first time we present experimental evidence for the sub-nanometre-scale spatial distribution of defect clusters within individual cascades. (C) 2017 EURATOM. Published by Elsevier Ltd on behalf of Acta Materialia Inc. All rights reserved.
  • Phillips, N. W.; Yu, H.; Das, S.; Yang, D.; Mizohata, K.; Liu, W.; Xu, R.; Harder, R. J.; Hofmann, F. (2020)
    Developing a comprehensive understanding of the modification of material properties by neutron irradiation is important for the design of future fission and fusion power reactors. Self-ion implantation is commonly used to mimic neutron irradiation damage, however an interesting question concerns the effect of ion energy on the resulting damage structures. The reduction in the thickness of the implanted layer as the implantation energy is reduced results in the significant quandary: Does one attempt to match the primary knock-on atom energy produced during neutron irradiation or implant at a much higher energy, such that a thicker damage layer is produced? Here we address this question by measuring the full strain tensor for two ion implantation energies, 2 MeV and 20 MeV in self-ion implanted tungsten, a critical material for the first wall and divertor of fusion reactors. A comparison of 2 MeV and 20 MeV implanted samples is shown to result in similar lattice swelling. Multi-reflection Bragg coherent diffractive imaging (MBCDI) shows that implantation induced strain is in fact heterogeneous at the nanoscale, suggesting that there is a non-uniform distribution of defects, an observation that is not fully captured by micro-beam Laue diffraction. At the surface, MBCDI and high-resolution electron back-scattered diffraction (HR-EBSD) strain measurements agree quite well in terms of this clustering/non-uniformity of the strain distribution. However, MBCDI reveals that the heterogeneity at greater depths in the sample is much larger than at the surface. This combination of techniques provides a powerful method for detailed investigation of the microstructural damage caused by ion bombardment, and more generally of strain related phenomena in micro-volumes that are inaccessible via any other technique. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
  • Fellman, A.; Sand, A. E.; Byggmästar, Jesper; Nordlund, Kai (2019)
    We have performed a systematic molecular dynamics investigation of the effects of overlap of collision cascades in tungsten with pre-existing vacancy-type defects. In particular, we focus on the implications for fusion neutron irradiated tungsten in relation to comparisons with damage production under ion irradiation conditions. We find that overlap of a cascade with a vacancy-type defect decreases the number of new defects with roughly the same functional dependence as previously shown for interstitial clusters. We further find that different mechanisms govern the formation of dislocation loops, resulting in different Burgers vectors, depending on the degree of overlap between the cascade and the defect. Furthermore, we show that overlapping cascades consistently decrease the size of the pre-existing defect. We also observe void-induced cascade splitting at energies far below the subcascade splitting threshold in tungsten. The impact of these mechanisms on radiation damage accumulation and dose rate effects are discussed.
  • Hirst, Charles A.; Granberg, Fredric; Kombaiah, Boopathy; Cao, Penghui; Middlemas, Scott; Kemp, R. Scott; Li, Ju; Nordlund, Kai; Short, Michael P. (2022)
    With full knowledge of a material’s atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterization techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterization, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry of irradiated Ti measures defect densities five times greater than those determined using transmission electron microscopy. Our experiments also reveal two energetically distinct processes where the established annealing model predicts one. Molecular dynamics simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterization techniques and has the potential to uncover new mechanisms behind the evolution of defects in materials.
  • Sand, A. E.; Aliaga, M. J.; Caturla, M. J.; Nordlund, K. (2016)
    We have investigated the effect of surfaces on the statistics of primary radiation damage, comparing defect production in the bcc metals iron (Fe) and tungsten (W). Through molecular dynamics simulations of collision cascades we show that vacancy as well as interstitial cluster sizes follow scaling laws in both bulk and thin foils in these materials. The slope of the vacancy cluster size distribution in Fe is clearly affected by the surface in thin foil irradiation, while in W mainly the overall frequency is affected. Furthermore, the slopes of the power law distributions in bulk Fe are markedly different from those in W. The distinct behaviour of the statistical distributions uncovers different defect production mechanisms effective in the two materials, and provides insight into the underlying reasons for the differing behaviour observed in TEM experiments of lowdose ion irradiation in these metals. Copyright (C) EPLA, 2016