Self-interstitial Atoms Loops Research Articles

Evolution of dislocation loops and voids in post-irradiation annealed ThO2: A combined in-situ TEM and cluster dynamics investigation

The effect of isochronal annealing on the evolution of dislocation loop and void population in proton irradiated ThO2 has been investigated. Post-irradiation annealing in other actinide oxides like UO2 shows significant loop coarsening. ThO2 samples were irradiated with 2 MeV protons up to a dose of 0.1 dpa at 600 °C. Post-irradiation isochronal annealing was performed at 600, 800, 1000 and 1100 °C for 1 h at each temperature using in-situ TEM. Only faulted 1/3<111> type dislocation loops were observed, and their sizes and distribution were characterized. The population of self-interstitial atom (SIA) dislocation loops did not show any significant growth and coarsening. Additionally, nanometric voids were observed at annealing temperatures of 1000 and 1100 °C. Using cluster dynamics (CD), we have studied the nucleation and growth of point defects and defect clusters, i.e., SIA prismatic dislocation loops and nanometric and sub-nanometric voids in proton irradiated ThO2. The CD model was further utilized to predict the growth and coarsening of loops and voids during isochronal annealing at the experimental and higher temperatures. The model did not predict significant SIA loop growth which closely corresponds to the TEM observations. CD predicted SIA loop coarsening is insignificant even at high annealing temperature of 1500 °C because the model only considers the growth of defect clusters by absorption of like point defects, i.e., SIA loops absorb interstitials and voids absorb vacancies, and cannot account for their migration and coalescence due to elastic interaction. The CD model also predicts the evolution of nanometric voids having mean size within the error bounds of TEM observations.

Insights from an OKMC simulation of dose rate effects on the irradiated microstructure of RPV model alloys

This work studies the defect features in a dilute FeMnNi alloy by an Object Kinetic Monte Carlo (OKMC) model based on the "grey-alloy" method. The dose rate effect is studied at 573 K in a wide range of dose rates from 10−8 to 10−4 displacement per atom (dpa)/s and demonstrates that the density of defect clusters rises while the average size of defect clusters decreases with increasing dose rate. However, the dose-rate effect decreases with increasing irradiation dose. The model considered two realistic mechanisms for producing <100>-type self-interstitial atom (SIA) loops and gave reasonable production ratios compared with experimental results. Our simulation shows that the proportion of <100>-type SIA loops could change obviously with the dose rate, influencing hardening prediction for various dose rates irradiation. We also investigated ways to compensate for the dose rate effect. The simulation results verified that about a 100 K temperature shift at a high dose rate of 1 × 10−4 dpa/s could produce similar irradiation microstructures to a lower dose rate of 1 × 10−7 dpa/s irradiation, including matrix defects and deduced solute migration events. The work brings new insight into the OKMC modeling and the dose rate effect of the Fe-based alloys.

In-situ atomic-scale observation the escape of irradiation-induced dislocation loops in magnesium

The formation of dislocations or dislocation loops in irradiated materials significantly alters the physical and mechanical properties of the materials. In this research, by applying in situ high-resolution transmission electron microscopy techniques, the dynamics of dislocation and self-interstitial atom (SIA) loops in magnesium (Mg) under electron beam (e-beam) irradiation at the atomic scale were observed directly. The structural characteristics of dislocation and dislocation loops were investigated with transmission electron microscopy. The in situ atomic-scale observation demonstrated that the edged dislocation gradually grew along the [1¯100] direction, while the SIA loop shrank along the same direction and eventually disappeared. The proposed processes resulted from the climbing of the dislocation and dislocation loops, which was related to the e-beam-induced anisotropic diffusion of the Mg atoms in the vicinity of the dislocations or dislocation loops. Significantly, only one side of the SIA loop near the thinner area was observed to shrink during the whole escape process, namely, a pinning phenomenon. The relevant mechanisms are discussed. The results present the detailed escape process of SIA dislocation loops at unprecedented resolution, and these results provide a significant insight into the advancement of irradiation resistance of materials.

Clariant-Sabic joint venture talks collapse

The microstructure changes taking place in W under irradiation are governed by many factors, amongst which C impurities and their interactions with self-interstitial atoms (SIA). In this work, we specifically study this effect by conducting a dedicated 2-MeV self-ions irradiation experiment, at room temperature. Samples were irradiated up to 0.02, 0.15 and 1.2 dpa. Transmission electron microscopy (TEM) expectedly revealed a large density of SIA loops at all these doses. Surprisingly, however, the loop number density increased in a non-monotonous manner with the received dose. Performing chemical analysis with secondary ion spectroscopy measurements (SIMS), we find that our samples were likely contaminated by C injection during the irradiation. Employing an object kinetic Monte Carlo (OKMC) model for microstructure evolution, we demonstrate that the C injection is the likely factor explaining the evolution of loops number density. Our findings highlight the importance of the well-known issue of C injection during ion irradiation experiments, and demonstrate how OKMC models can help to rationalize this effect.

The influence of carbon impurities on the formation of loops in tungsten irradiated with self-ions

The microstructure changes taking place in W under irradiation are governed by many factors, amongst which C impurities and their interactions with self-interstitial atoms (SIA). In this work, we specifically study this effect by conducting a dedicated 2-MeV self-ions irradiation experiment, at room temperature. Samples were irradiated up to 0.02, 0.15 and 1.2 dpa. Transmission electron microscopy (TEM) expectedly revealed a large density of SIA loops at all these doses. Surprisingly, however, the loop number density increased in a non-monotonous manner with the received dose. Performing chemical analysis with secondary ion spectroscopy measurements (SIMS), we find that our samples were likely contaminated by C injection during the irradiation. Employing an object kinetic Monte Carlo (OKMC) model for microstructure evolution, we demonstrate that the C injection is the likely factor explaining the evolution of loops number density. Our findings highlight the importance of the well-known issue of C injection during ion irradiation experiments, and demonstrate how OKMC models can help to rationalize this effect.

Simulation of the interaction between an edge dislocation and ⟨111⟩ interstitial dislocation loops in α-iron

ABSTRACTThe dependence of the interactions of intermediate-size ½<111> self-interstitial atom (SIA) loops with an edge dislocation on strain rate and temperature was investigated by molecular dynamics (MD) simulations for the interatomic potential derived by Ackland et al. (A97). For low temperatures (T = 1 K), the mechanisms of the interactions were in agreement with recent literature. It was shown that a second passing of the dislocation through the loop led to a different mechanism than the one that occurred upon first passing. Since these mechanisms are associated with different SIA loop sizes, and since the loop lost a number of SIAs upon first interaction, it was deduced that the dividing threshold between large and small loops (rendering them strong or weak obstacles, respectively) is at the vicinity of the loop size studied (169 SIAs). For higher temperatures (T = 300 K), the strain rate dependence proved strong: for low strain rates, the dislocation absorbed the loop as a double super-jog almost immediately and continued its glide unimpeded. For a high strain rate, the dislocation was initially pinned due to the formation of an almost sessile segment leading to high critical stress.

Modal analysis of dislocation vibration and reaction attempt frequency

Transition state theory is a fundamental approach for temporal coarse-graining. It estimates the reaction rate for a transition processes by quantifying the activation free energy and attempt frequency for the unit process. To calculate the transition rate of a gliding dislocation, the attempt frequency is often obtained from line tension estimates of dislocation vibrations, a highly simplified model of dislocation behavior. This work revisits the calculation of attempt frequency for a dislocation bypassing an obstacle, in this case a self-interstitial atom (SIA) loop. First, a direct calculation of the vibrational characteristics of a finite pinned dislocation segment is compared to line tension estimates before moving to the more complex case of dislocation-obstacle bypass. The entropic factor associated with the attempt frequency is calculated for a finite dislocation segment and for an infinite glide dislocation interacting with an SIA loop. It is found to be dislocation length independent for three cases of dislocation-self interstitial atom (SIA) loop interactions.

Analysis of Obstacle Hardening Models Using Dislocation Dynamics: Application to Irradiation-Induced Defects

Irradiation hardening in $$\alpha $$ -iron represents a critical factor in nuclear reactor design and lifetime prediction. The dispersed barrier hardening, Friedel Kroupa Hirsch (FKH), and Bacon Kocks Scattergood (BKS) models have been proposed to predict hardening caused by dislocation obstacles in metals, but the limits of their applicability have never been investigated for varying defect types, sizes, and densities. In this work, dislocation dynamics calculations of irradiation-induced obstacle hardening in the athermal case were compared to these models for voids, self-interstitial atom (SIA) loops, and a combination of the two types. The BKS model was found to accurately predict hardening due to voids, whereas the FKH model was superior for SIA loops. For both loops and voids, the hardening from a normal distribution of defects was compared to that from the mean size, and was shown to have no statistically significant dependence on the distribution. A mean size approach was also shown to be valid for an asymmetric distribution of voids. A non-linear superposition principle was shown to predict the hardening from the simultaneous presence of voids and SIA loops.

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty-one data points of primary knock-on atom (PKA) energies ranging from 100eV (sub-threshold energy) to 100keV (∼780×Ed, where Ed=128eV is the average displacement threshold energy) have been completed at 300K, 1025K and 2050K. Within this range of PKA energies, two regimes of power-law energy-dependence of the defect production are observed. A distinct power-law exponent characterizes the number of Frenkel pairs produced within each regime. The two regimes intersect at a transition energy which occurs at approximately 250×Ed. The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters (size 14 or more). The observed defect clustering behavior is asymmetric, with SIA clustering increasing with temperature, while the vacancy clustering decreases. This asymmetry increases with temperature such that at 2050K (∼0.5Tm) practically no large vacancy clusters are formed, meanwhile large SIA clusters appear in all simulations. The implication of such asymmetry on the long-term defect survival and damage accumulation is discussed. In addition, 〈100〉{110} SIA loops are observed to form directly in the highest energy cascades, while vacancy 〈100〉 loops are observed to form at the lowest temperature and highest PKA energies, although the appearance of both the vacancy and SIA loops with Burgers vector of 〈100〉 type is relatively rare.

Effect of Carbon Impurity Content on Microstructural Evolution in Neutron-Irradiated Alpha Iron: Cluster Dynamics Modeling

ABSTRACTCluster dynamics (CD) modeling has been used to estimate the long-term evolution of point defect (PD) clusters. However, previous studies have often simplified the governing equations by assuming the maximum size of mobile self-interstitial atom (SIA) clusters and by ignoring the one-dimensional (1D) reaction kinetics of SIA loops. They have also conducted parameter fittings, such as the clustered fraction and the maximum size of clusters produced by collision cascade, to reproduce experimental data. In this study, in addition to modeling the 1D motion of SIA loops in the framework of the production bias model (PBM), reaction rates associated with carbon impurity atoms present in alpha iron were formulated to consider the trapping effect of one-dimensionally migrating SIA loops by a vacancy-carbon (V-C) complex that was shown to have strong bindings with SIA loops by previous atomistic simulations. Calculations results for neutron-irradiated alpha iron showed that the developed CD model can successfully reproduce the saturation trend of the number density of immobile SIA loops in contrast to the prediction using a model without the trapping effect.

Effects of Carbon Impurity on Microstructural Evolution in Irradiated α-Iron

It is known that the presence of even a small amount of impurity in interstitial positions can, depending on temperature, have a drastic influence on the one-dimensional (1-D) motion of self-interstitial atom (SIA) loops, and thus, on the accumulation of radiation damage in materials. In this study, atomic-scale computer simulations based on a recently developed optimization technique have been performed to evaluate the binding energies of SIA loops with interstitial carbon, a vacancy-carbon (V-C) complex, and a vacancy as a function of loop size in α-iron. While weak and strong attractive interactions are found when an interstitial carbon atom and a vacancy, respectively, are located on the perimeter of an SIA loop, the interactions for both quickly weaken approaching the loop center. In contrast, for a wide range of loop sizes, significantly higher binding energies are obtained between an SIA loop and a V-C complex located within the habit plane of the loop. A cluster dynamics model was developed by taking into account the trapping effects of V-C complexes on 1-D migrating SIA loops, and preliminary calculations were performed to demonstrate the validity of the assumed trapping mechanism through a comparison of the microstructural evolution with experimental data in neutron-irradiated α-iron.

Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum

ABSTRACTA new Mo potential, developed recently by using an ab initio quantum mechanics theory, was used to study formation and time evolution of radiation defects, such as self-interstitial atoms (SIAs), vacancies, and small clusters of SIAs, using molecular dynamics (MD). MD models were developed for calculation of the diffusion coefficients of vacancies, self-interstitials, and small dislocation loops containing 2 to 37 SIAs; and the rate constants were calculated. Interactions of small SIA loops with SIAs were simulated. The results show that rotation of SIA from one &lt;111&gt; to another equivalent direction is an important mechanism that significantly contributes to kinetic coefficients.

Hierarchical computational approaches of the effects of interstitial and vacancy loops on plastic deformation

ABSTRACTHierarchical modeling based on atomistic and continuum simulations were established to describe the fundamental characteristics of plastic deformation in irradiated materials. Typical irradiation defects of a self-interstitial atom (SIA) loop and vacancy loop are considered. At first atomic models, including a SIA loop and a vacancy as well as a straight dislocation loop in single crystals were constructed. Constant strain is applied to each model and the equilibrium configuration under deformation is calculated by a molecular statics simulation. Maximum shear stresses in various radii of irradiated defects are stored in a database for the continuum mechanics analysis. Then local interaction events between glide dislocation and irradiation defects were introduced through crystal plasticity finite element analysis. In this model the effect of radiation hardening was considered by referring to the experiment. We found that softening after the first yield event is caused by annihilation of irradiation defects resulting from unfaulting of the radiation defects.

Molecular dynamics simulations of the interactions between screw dislocations and self-interstitial clusters in body-centered cubic Fe

Molecular dynamics simulations were performed to elucidate the interactions between screw dislocations and self-interstitial atom (SIA) defects in body-centered cubic Fe, using an embedded atom method potential fitted to ab initio forces. Two interaction mechanisms were identified: the junction mechanism, in which the original 1/2〈1 1 1〉 SIA loop was transformed into a 〈1 0 0〉 loop after the interaction, and the helical dislocation mechanism. The strengthening factor due to the interaction was estimated to be in the 0.4–0.6 range, in good agreement with experiments.

Correlated Formation and Stability of SIA Loops and Stacking Fault Tetrahedra in High Energy Displacement Cascades in Copper

Abstract Atomistic modeling was conducted for an investigation of primary damage creation, self-interstitial and vacancy clusters formation, and their stability in high energy displacement cascades in copper. The simulations were carried out for a wide range of temperatures (100 K ≤ T ≤ 900 K) and primary knock-on atom (PKA) energies 5 keV ≤ Epka ≤ 25 keV. This study of over 400 cascades is the largest yet reported for this metal. At least 20 cascades for each (Epka, T) pair were simulated in order to ensure statistical reliability of the results. The number of surviving point defects for each cascade and the mean value for cascades at the same temperature and PKA energy were found. The corresponding fraction of self-interstitial atoms (SIA) in dislocation loops and vacancies in stacking fault tetrahedron (SFT)-like clusters was calculated. Strong spatial and size correlation of SFTs and SIA clusters at low temperatures were established. In the context of high dose irradiation and the spatial overlap of displacement cascades, the stability of SFTs and dislocation loops inside an overlapping cascade region was investigated. It was observed that an SFT destroyed in the collision phase by a cascade is always recreated. On being completely enveloped by the region of displaced atoms, both SFT and SIA dislocation loops are destroyed with corresponding decrease of the number of residual point defects, whereas partial overlapping leads to increase in size of both types of cluster.

Dynamics of drag of self-interstitial clusters by an edge dislocation in iron

Self-interstitial atom (SIA) clusters are created in metals under fast neutron irradiation and are believed to interact with dislocations and increase the flow stress. In this paper, atomic-scale computer simulations are used to investigate the dynamic interaction between an edge dislocation and small SIA loops that do not intersect the dislocation glide plane and whose Burgers vector is parallel to it. Such loops can be dragged by a moving dislocation and this effect is simulated as a function of temperature and loop size, spacing, stand-off distance and Burgers vector orientation. The results can be understood in terms of the one-dimensional mobility of SIA loops.

Self-interstitial atom clusters as obstacles to glide of [formula omitted] edge dislocations in α-zirconium

Atomic-scale details of interaction of a 1 / 3 〈 1 1 2 ¯ 0 〉 { 1 1 ¯ 0 0 } edge dislocation with clusters of self-interstitial atoms (SIAs) in α-zirconium has been studied by computer simulation. Four typical clusters are considered. A triangular cluster of five SIAs lying within a basal plane bisected by the dislocation glide plane is not absorbed by the dislocation but acts as a moderately strong obstacle. A 3-D SIA cluster lying across the glide plane is completely absorbed by the dislocation by creation of super-jogs, and is a weak obstacle. Interaction of the dislocation with glissile SIA loops with perfect Burgers vector inclined at 60° to the dislocation glide plane shows that the process depends on the vector orientation. Defects of the two orientations are strong obstacles, and one, which initially forms a sessile segment on the dislocation line, is particularly so.

Interaction Analysis between Edge Dislocation and Self Interstitial Type Dislocation Loop in BCC Iron Using Molecular Dynamics

Self-interstitial atom (SIA) type dislocation loop is one of the possible candidates of the so-called matrix damage that causes hardening and embrittlement of blanket structural materials of fusion reactors and/or pressure vessel materials of light water reactors. We present in this paper molecular dynamics computer simulation results on the interactions between an edge dislocation and a SIA loop with Burgers vectors of b = a 0 /2 [111] and b = a 0 /2 [111], respectively, which are introduced in bcc-Fe crystal. Then shear stresses of several different magnitudes are applied so that the dislocation moves to meet the SIA loop. General observation is that the SIA loops with diameter of ∼2 nm can be obstacles to dislocation motion, and the strength as obstacles to dislocation motion depends on applied stress. The origin of the stress dependent strength can be explained athermally using the elastic theory of dislocation interaction. In most cases, the SIA loops are absorbed by the edge dislocations to form a large super-jog after the interactions. This suggests a possibility of localized deformation of irradiated bcc-Fe due to the formation of dislocation channeling.

Dynamic properties of edge dislocations decorated by interstitial loops in α-iron and copper

Clusters of self-interstitial atoms (SIAs) in the form of parallel crowdions are created directly in high-energy displacement cascades produced in metals by neutron irradiation. They are equivalent to small perfect dislocation loops and, in isolation in pure metals, undergo fast thermally-activated glide in the direction of their Burgers vector. Their strain field and ability to glide allows long-range interaction with other extended defects. Indeed, dislocations decorated by dislocation loops are commonly observed after neutron irradiation. Dislocations gliding under applied stress also encounter these mobile defects. These effects influence mechanical properties and require further investigation. This paper presents results from an atomic-scale study of copper and α-iron at either 0 K or 300 K. Loop drag and breakaway effects are investigated for an edge dislocation under applied stress interacting with a row of SIA loops below its glide plane. The maximum speed at which a loop is dragged is lower in copper than iron, and the applied stress at which this occurs is also lower. These differences in the dynamics of cluster-dislocation interaction are determined by the atomic structure of the defects and cannot be investigated by continuum treatment.

Immobilization of interstitial loops by substitutional alloy and transmutation atoms in irradiated metals

Small platelike clusters of self-interstitial atoms (SIAs) in irradiated metals are extremely mobile. This mobility can be greatly reduced by foreign atoms. Where the plates are large enough to form edge dislocation loops, their immobilization is analysed as a solid solution hardening. The misfitting substitutional solute atoms can significantly reduce the mobility of small SIA loops when in the central cores of their edge dislocation lines. An activation energy is required to unpin a loop from such atoms and this – unlike in conventional solid solution hardening – remains finite even with no applied stress driving the dislocation. In dilute solutions break-away occurs by the thermally activated escape from single atom obstacles on the loops. Application to a proposed fusion power plant alloy (EUROFER 97) shows that the W alloy atoms provide the most severe immobilization, although Mn atoms produced by transmutation run a close second. The contribution of Cr is evaluated.