Browsing by Subject "METALS"

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  • Dudarev, Sergei L.; Mason, Daniel R.; Tarleton, Edmund; Ma, Pui-Wai; Sand, Andrea E. (2018)
    Predicting strains, stresses and swelling in nuclear power plant components exposed to irradiation directly from the observed or computed defect and dislocation microstructure is a fundamental problem of fusion power plant design that has so far eluded a practical solution. We develop a model, free from parameters not accessible to direct evaluation or observation, that is able to provide estimates for irradiation-induced stresses and strains on a macroscopic scale, using information about the distribution of radiation defects produced by high-energy neutrons in the microstructure of materials. The model exploits the fact that elasticity equations involve no characteristic spatial scale, and hence admit a mathematical treatment that is an extension to that developed for the evaluation of elastic fields of defects on the nanoscale. In the analysis given below we use, as input, the radiation defect structure data derived from ab initio density functional calculations and large-scale molecular dynamics simulations of high-energy collision cascades. We show that strains, stresses and swelling can be evaluated using either integral equations, where the source function is given by the density of relaxation volumes of defects, or they can be computed from heterogeneous partial differential equations for the components of the stress tensor, where the density of body forces is proportional to the gradient of the density of relaxation volumes of defects. We perform a case study where strains and stresses are evaluated analytically and exactly, and develop a general finite element method implementation of the method, applicable to a broad range of predictive simulations of strains and stresses induced by irradiation in materials and components of any geometry in fission or fusion nuclear power plants.
  • 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] .
  • Heliövaara, Eeva; Liljeqvist, Henri; Muuronen, Mikko; Eronen, Aleksi; Moslova, Karina; Repo, Timo (2021)
    Development of new, environmentally benign dissolution methods for metallic gold is driven by needs in the circular economy. Gold is widely used in consumer electronics, but sustainable and selective dissolution methods for Au are scarce. Herein, we describe a quantitative dissolution of gold in organic solution under mild conditions by using hydrogen peroxide as an oxidant. In the dissolution reaction, two thiol ligands, pyridine-4-thiol and 2-mercaptobenzimidazole, work in a cooperative manner. The mechanistic investigations suggest that two pyridine-4-thiol molecules form a complex with Au-0 that can be oxidized, whereas the role of inexpensive 2-mercaptobenzimidazole is to stabilize the formed Au-I species through a ligand exchange process. Under optimized conditions, the reaction proceeds vigorously and gold dissolves quantitatively in two hours. The demonstrated ligand-exchange mechanism with two thiols allows to drastically reduce the thiol consumption and may lead to even more effective gold dissolution methods in the future.
  • Metspalu, Tarvo; Jansson, Ville; Zadin, Vahur; Avchaciov, Konstantin; Nordlund, Kai; Aabloo, Alvo; Djurabekova, Flyura (2018)
    Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices. In this study, by means of molecular dynamics simulations, we analyze the effect of surface temperature and morphology on the yield of self-sputtering of copper with ion energies of 0.1-5 keV. We analyze all three low-index surfaces of Cu, {100}, {110} and {111}, held at different temperatures, 300 K, 500 K and 1200 K. The surface roughness relief is studied by either varying the angle of incidence on flat surfaces, or by using arbitrary roughened surfaces, which result in a more natural distribution of surface relief variations. Our simulations provide detailed characterization of copper self-sputtering with respect to different material temperatures, crystallographic orientations, surface roughness, energies, and angles of ion incidence.
  • Bjorkman, Torbjorn; Kurasch, Simon; Lehtinen, Ossi; Kotakoski, Jani; Yazyev, Oleg V.; Srivastava, Anchal; Skakalova, Viera; Smet, Jurgen H.; Kaiser, Ute; Krasheninnikov, Arkady V. (2013)
  • 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.
  • Mason, Daniel R.; Reza, Abdallah; Granberg, Fredric; Hofmann, Felix (2021)
    The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model. Here we present a simple model for computing the thermal diffusivity of tungsten, based on the conductivity of the perfect crystal and resistivity per Frenkel pair, and dividing a simulation into perfect and athermal regions statistically. This is applied to highly irradiated microstructures simulated with molecular dynamics. A comparison to experiments shows that simulations closely track observed thermal diffusivity over a range of doses from the dilute limit of a few Frenkel pairs to the high-dose saturation limit at three displacements per atom (dpa).
  • Leino, Aleksi A.; Samolyuk, German; Sachan, Ritesh; Granberg, Fredric; Weber, William J.; Bei, Hongbin; Lie, Jie; Zhai, Pengfei; Zhang, Yanwen (2018)
    Concentrated solid solution alloys have attracted rapidly increasing attention due to their potential for designing materials with high tolerance to radiation damage. To tackle the effects of chemical complexity in defect dynamics and radiation response, we present a computational study on swift heavy ion induced effects in Ni and equiatomic Ni -based alloys (Ni50Fe50, Ni50Co50) using two-temperature molecular dynamics simulations (2T-MD). The electronic heat conductivity in the two-temperature equations is parameterized from the results of first principles electronic structure calculations. A bismuth ion (1.542 GeV) is selected and single impact simulations performed in each target. We study the heat flow in the electronic subsystem and show that alloying Ni with Co or Fe reduces the heat dissipation from the impact by the electronic subsystem. Simulation results suggest no melting or residual damage in pure Ni while a cylindrical region melts along the ion propagation path in the alloys. In Ni50Co50 the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni50Fe50, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supported by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni50Fe50. The significance of the 2T-MD model is demonstrated by comparing the results to those obtained with an instantaneous energy deposition model without consideration of e-ph interactions in pure Ni and by showing that it leads to a different qualitative behavior.
  • Kupka, K.; Leino, A. A.; Ren, W.; Vazquez, H.; Åhlgren, E. H.; Nordlund, K.; Tomut, M.; Trautmann, C.; Kluth, P.; Toulemonde, M.; Djurabekova, F. (2018)
    Stable C-C bonds existing in several sp hybridizations place carbon thin films of different structural compositions among the materials most tolerant to radiation damage, for applications in extreme environments. One of such applications, solid state electron stripper foils for heavy-ion accelerators, requires the understanding of the structural changes induced by high-energy ion irradiation. Tolerance of carbon structure to radiation damage, thermal effects and stress waves due to swift heavy ion impacts defines the lifetime and operational efficiency of the foils. In this work, we analyze the consequences of a single swift heavy ion impact on two different amorphous carbon structures by means of molecular dynamic simulations. The structures are constructed by using two different recipes to exclude the correlation of the evolution of sp2-to-sp3 hybridization with the initial condition. Both initial structures contain approximately 60% of sp2-bonded carbon atoms, however, with different degree of clustering of atoms with sp3 hybridization. We simulate the swift heavy ion impact employing an instantaneous inelastic thermal spike model. The analysis of changes in density, bonding content and the number and size of carbon primitive rings reveals graphitization of the material within the ion track, with higher degree of disorder in the core and more order in the outer shell. Simulated track dimensions are comparable to those observed in small angle x-ray scattering measurements of evaporation-deposited amorphous carbon stripper foils irradiated by 1.14 GeV U ions.
  • Kahkonen, Mika A.; Miettinen, Otto; Hilden, Kristiina S. (2020)
    The impacts of Ho and Li (0, 10, 50, 200 mg/L) were tested towards the growth of four basidiomycetous fungal species, their ability to decolorise synthetic dyes (Reactive Green 19, Reactive Orange 16, Reactive Black 5), and produce oxidative enzymes. All species;Agrocybe dura,Skeletocutis biguttulata,Exidia saccharinaandGalerina paludosa;grew with and without supplemented Ho or Li. The growth ofS. biguttulatawas the most tolerant species towards Ho or Li (200 mg/L), whereas the growth ofG. paludosawas the most sensitive of the studied species to both 200 mg Ho or Li/L. All fungi oxidized ABTS [2,2 '-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)] forming colour zone on plate tests indicating production of lignin modifying laccase enzyme.A. duraandG. paludosa,formed black MnO(2)zone in Mn(2+)plates, which indicates the production of manganese peroxidase (MnP).A. duraandG. paludosadecolorised Reactive Black 5 indicating the production of versatile peroxide (VP) enzyme. Our study presents two new candidate species able to produce VP.A. durawas capable of decolorising all tested synthetic dyes in the presence of Ho or Li (0-200 mg/L) suggesting that this fungus is a promising species for bioremediation of multi dye-containing wastes.
  • Hamedani, A.; Byggmästar, J.; Djurabekova, F.; Alahyarizadeh, G.; Ghaderi, R.; Minuchehr, A.; Nordlund, K. (2020)
    We develop a silicon Gaussian approximation machine learning potential suitable for radiation effects, and use it for the first ab initio simulation of primary damage and evolution of collision cascades. The model reliability is confirmed by good reproduction of experimentally measured threshold displacement energies and sputtering yields. We find that clustering and recrystallization of radiation-induced defects, propagation pattern of cascades, and coordination defects in the heat spike phase show striking differences to the widely used analytical potentials. The results reveal that small defect clusters are predominant and show new defect structures such as a vacancy surrounded by three interstitials. Impact statement Quantum-mechanical level of accuracy in simulation of primary damage was achieved by a silicon machine learning potential. The results show quantitative and qualitative differences from the damage predicted by any previous models.
  • Herbig, Charlotte; Åhlgren, E. Harriet; Jolie, Wouter; Busse, Carsten; Kotakoski, Jani; Krasheninnikov, Arkady V.; Michely, Thomas (2014)
  • Rutgersson, Carolin; Ebmeyer, Stefan; Lassen, Simon Bo; Karkman, Antti; Fick, Jerker; Kristiansson, Erik; Brandt, Kristian K.; Flach, Carl-Fredrik; Larsson, D.G. Joakim (2020)
    The widespread practice of applying sewage sludge to arable land makes use of nutrients indispensable for crops and reduces the need for inorganic fertilizer, however this application also provides a potential route for human exposure to chemical contaminants and microbial pathogens in the sludge. A recent concern is that such practice could promote environmental selection and dissemination of antibiotic resistant bacteria or resistance genes. Understanding the risks of sludge amendment in relation to antibiotic resistance development is important for sustainable agriculture, waste treatment and infectious disease management. To assess such risks, we took advantage of an agricultural field trial in southern Sweden, where land used for growing different crops has been amended with sludge every four years since 1981. We sampled raw, semi-digested and digested and stored sludge together with soils from the experimental plots before and two weeks after the most recent amendment in 2017. Levels of selected antimicrobials and bioavailable metals were determined and microbial effects were evaluated using both culture-independent metagenome sequencing and conventional culturing. Antimicrobials or bioavailable metals (Cu and Zn) did not accumulate to levels of concern for environmental selection of antibiotic resistance, and no coherent signs, neither on short or long time scales, of enrichment of antibiotic-resistant bacteria or resistance genes were found in soils amended with digested and stored sewage sludge in doses up to 12 metric tons per hectare. Likewise, only very few and slight differences in microbial community composition were observed after sludge amendment. Taken together, the current study does not indicate risks of sludge amendment related to antibiotic resistance development under the given conditions. Extrapolations should however be done with care as sludge quality and application practices vary between regions. Hence, the antibiotic concentrations and resistance load of the sludge are likely to be higher in regions with larger antibiotic consumption and resistance burden than Sweden.
  • Jansson, V.; Baibuz, E.; Djurabekova, F. (2016)
    Sharp nanoscale tips on the metal surfaces of electrodes enhance locally applied electric fields. Strongly enhanced electric fields trigger electron field emission and atom evaporation from the apexes of nanotips. Together, these processes may explain electric discharges in the form of small local arcs observed near metal surfaces in the presence of electric fields, even in ultra-high vacuum conditions. In the present work, we investigate the stability of nanoscale tips by means of computer simulations of surface diffusion processes on copper, the main material used in high-voltage electronics. We study the stability and lifetime of thin copper (Cu) surface nanotips at different temperatures in terms of diffusion processes. For this purpose we have developed a surface kinetic Monte Carlo (KMC) model where the jump processes are described by tabulated precalculated energy barriers. We show that tall surface features with high aspect ratios can be fairly stable at room temperature. However, the stability was found to depend strongly on the temperature: 13 nm nanotips with the major axes in the <110 > crystallographic directions were found to flatten down to half of the original height in less than 100 ns at temperatures close to the melting point, whereas no significant change in the height of these nanotips was observed after 10 mu s at room temperature. Moreover, the nanotips built up along the <110 > crystallographic directions were found to be significantly more stable than those oriented in the <100 > or <111 > crystallographic directions. The proposed KMC model has been found to be well-suited for simulating atomic surface processes and was validated against molecular dynamics simulation results via the comparison of the flattening times obtained by both methods. We also note that the KMC simulations were two orders of magnitude computationally faster than the corresponding molecular dynamics calculations.
  • Nikoulis, Georgios; Byggmästar, Jesper; Kioseoglou, Joseph; Nordlund, Kai; Djurabekova, Flyura (2021)
    In this work, we develop a machine-learning interatomic potential for WxMo1−x random alloys. The potential is trained using the Gaussian approximation potential framework and density functional theory data produced by the Vienna ab initio simulation package. The potential focuses on properties such as elastic properties, melting, and point defects for the whole range of WxMo1−x compositions. Moreover, we use all-electron density functional theory data to fit an adjusted Ziegler–Biersack–Littmarck potential for the short-range repulsive interaction. We use the potential to investigate the effect of alloying on the threshold displacement energies and find a significant dependence on the local chemical environment and element of the primary recoiling atom.
  • Liu, Yi-Nan; Ahlgren, T.; Bukonte, L.; Nordlund, K.; Shu, Xiaolin; Yu, Yi; Li, Xiao-Chun; Lu, Guang-Hong (2013)
  • Hooda, Sonu; Avchachov, Konstantin; Khan, S. A.; Djurabekova, Flyura; Satpati, B.; Nordlund, Kai; Bernstorff, Sigrid; Ahlawat, Sarita; Kanjilal, D.; Kabiraj, D. (2017)
    The formation of nanoscale voids in amorphous-germanium (a-Ge), and their size and shape evolution under ultra-fast thermal spikes within an ion track of swift heavy ion, is meticulously expatiated using experimental and theoretical approaches. Two step energetic ion irradiation processes were used to fabricate novel and distinct embedded nanovoids within bulk Ge. The 'bow-tie' shape of voids formed in a single ion track tends to attain a spherical shape as the ion tracks overlap at a fluence of about 1 x 10(12) ions cm(-2). The void assumes a prolate spheroid shape with major axis along the ion trajectory at sufficiently high ion fluences. Small angle x-ray scattering can provide complementary information about the primary stage of void formation hence this technique is applied for monitoring simultaneously their formation and growth dynamics. The results are supported by the investigation of cross-sectional transmission and scanning electron micrographs. The multi-time-scale theoretical approach corroborates the experimental findings and relates the bow-tie shape void formation to density variations as a result of melting and resolidification of Ge within the region of thermal spike generated along an ion track, plus non-isotropic stresses generated towards the end of the thermal spike.
  • Henriksson, K. O. E. (2016)
    The number of point defects formed in spherical cementite and Cr23C6 inclusions embedded into ferrite (alpha-iron) has been studied and compared against cascades in pure versions of these materials (only ferrite, Fe3C, or Cr23C6 in a cell). Recoil energies between 100 eV and 3 keV and temperatures between 400 K and 1000 K were used. The overall tendency is that the number of point defects-such as antisites, vacancy and interstitials-increases with recoil energy and temperature. The radial distributions of defects indicate that the interface between inclusions and the host tend to amplify and restrict the defect formation to the inclusions themselves, when compared to cascades in pure ferrite and pure carbide cells. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (
  • Mota-Santiago, P.; Vazquez, H.; Bierschenk, T.; Kremer, F.; Nadzri, A.; Schauries, D.; Djurabekova, F.; Nordlund, K.; Trautmann, C.; Mudie, S.; Ridgway, M. C.; Kluth, P. (2018)
    The cylindrical nanoscale density variations resulting from the interaction of 185 MeV and 2.2 GeV Au ions with 1.0 mu m thick amorphous SiNx:H and SiOx:H layers are determined using small angle x-ray scattering measurements. The resulting density profiles resembles an under-dense core surrounded by an over-dense shell with a smooth transition between the two regions, consistent with molecular-dynamics simulations. For amorphous SiNx:H, the density variations show a radius of 4.2 nm with a relative density change three times larger than the value determined for amorphous SiOx:H, with a radius of 5.5 nm. Complementary infrared spectroscopy measurements exhibit a damage cross-section comparable to the core dimensions. The morphology of the density variations results from freezing in the local viscous flow arising from the non-uniform temperature profile in the radial direction of the ion path. The concomitant drop in viscosity mediated by the thermal conductivity appears to be the main driving force rather than the presence of a density anomaly.