Interstitial Clusters Research Articles

Helical Dislocations: Observation of Vacancy Defect Bias of Screw Dislocations in Neutron Irradiated Fe-9Cr

We have analysed the microstructure of a model alloy of Fe9Cr irradiated with neutrons to a dose of 1.6 dpa at 325oC. Helical dislocations comprise a major part of the damage; these formed from the interaction of pre-existing screw dislocations with irradiation-induced defects. We have investigated the process behind how these helices form, and how they cause local clustering of dislocation loops. Specifically, we have shown experimentally that the interaction of vacancy defects with pre-existing screw dislocations causes the formation of mixed screw-edge helical dislocations. Interstitials and vacancies were generated in equal numbers, which shows that the screw dislocations must have acted as vacancy-biased sinks.Helical dislocations in general were analysed from a theoretical perspective, and three Dimensional Discrete Dislocation Dynamics (3D-DDD) was used to develop a model for the formation and growth of a vacancy-fed helical dislocation. Since the helical dislocations cause the removal of vacancies from the local microstructure, this leaves a higher supersaturation of interstitials close to the dislocations. We argue that this supersaturation is responsible for enhanced interstitial loop coarsening, leading to a higher proportion of visible interstitial clusters in the vicinity of helical dislocations. These findings offer a new perspective on how dislocations affect the spatial homogeneity of radiation damage.

New data on karyotypes of lace bugs (Tingidae, Cimicomorpha, Hemiptera) with analysis of the 18S rDNA clusters distribution.

The karyotypes of 10 species from 9 genera of the family Tingidae (Hemiptera, Heteroptera, Cimicomorpha) are described and illustrated for the first time. These species are: Agrammaatricapillum (Spinola, 1837), Catoplatuscarthusianus (Goeze, 1778), Dictylaplatyoma (Fieber, 1861), Lasiacanthahermani Vásárhelyi, 1977, Oncochilasimplex (Herrich-Schaeffer, 1830), Tingis (Neolasiotropis) pilosa Hummel, 1825, and T. (Tropidocheila) reticulata Herrich-Schaeffer, 1835, all with 2n = 12A + XY, as well as Acalyptamarginata (Wolff, 1804), Derephysia (Paraderephysia) longispina Golub, 1974, and Dictyonotastrichnocera Fieber, 1844, all with 2n = 12A + X(0). Moreover, genera Catoplatus Spinola, 1837, Derephysia Spinola, 1837, and Oncochila (Herrich-Schaeffer, 1830) were explored cytogenetically for the first time. Much as all other hitherto studied lace bugs, the species studied here have 12 autosomes but differ in their sex chromosome systems. The ribosomal clusters were localized on male meiotic cells of all ten species already mentioned and, additionally, in Acalyptacarinata Panzer, 1806 known to have 2n = 12A + X (Grozeva and Nokkala 2001) by fluorescence in situ hybridization (FISH) using a PCR amplified 18S rDNA fragment as a probe. In all cases, rDNA loci were located interstitially on a pair of autosomes. Furthermore, two species possessed some additional rDNA clusters. Thus, Acalyptamarginata showed clearly defined interstitial clusters on one more pair of autosomes, whereas Derephysialongispina had a terminal cluster on the X-chromosome. FISH performed with the telomeric (TTAGG)n probe did not reveal labelling in chromosomes of any species studied. Hence, the results obtained provide additional evidence for the karyotype conservatism, at least regarding the number of autosomes, for variation in chromosomal distribution of rDNA loci between species and for the lack of the ancestral insect telomeric sequence TTAGG in lace bugs. Preliminary taxonomic comments are made basing on some cytogenetic evidence.

Development of a pair potential for Ta-He system

A pair potential for Ta-He system was developed by fitting to the results obtained from ab initio calculations. The potential model proposed by Juslin and Nordlund was employed to describe the Ta-He interaction. The formation energies of single He atom at different sites were utilized as the fitting targets. Particle swarm optimization scheme was adopted to determine the parameters. The newly developed potential could reproduce the formation energies of single He defects very well. Besides, the binding energies of an additional interstitial He atom to an existing Hen−1V and Hen clusters, and the migration energies of interstitial He atom and HeV2 cluster were studied. They were found to be in good agreement with available ab initio results.

On the mobility of defect clusters and their effect on microstructure evolution in fcc Ni under irradiation

µs-scale molecular dynamics studies of vacancy and interstitial clusters in fcc Ni revealed three- and one- dimensional (3-D and 1-D) modes of the cluster motion. The 1-D mobility of interstitial defects is known to enhance swelling rate. The theoretical analysis performed here suggests two novel mechanism by which the 3-D mobile clusters affect microstructure evolution under irradiation. First, the mobility of vacancy clusters hinders nucleation of stable voids due to recombination with interstitial-type loops and edge dislocations. Second, the capture efficiency of dislocations is higher for 3-D mobile vacancy and interstitial clusters than single defects, with the combined effect depending on relative fractions of clustered vacancies and interstitials produced in cascades. The observed differences in radiation damage of most fcc and bcc metals is attributed to the difference in cascade-produced vacancy defects: immobile SFTs and loops in fcc metals and mobile clusters in bcc metals. In this context, fcc Ni is similar to bcc metals due to its high stacking fault energy.

A model of defect cluster creation in fragmented cascades in metals based on morphological analysis

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 are not feasible.

Influence of vibrational entropy on the concentrations of oxygen interstitial clusters and uranium vacancies in nonstoichiometric UO2

We combine density functional theory (DFT) formation energies and empirical potential calculations of vibrational free energies to calculate the free energies of formation of point defects and clusters of oxygen interstitials, and we use a dilute defect model to calculate the concentrations of defects as a function of temperature and composition. We find that at high temperature oxygen interstitials are dominant, either in isolated form or in clusters depending on the deviation from stoichiometry. At temperatures lower than 1300 K we predict uranium vacancies to be dominant in the stoichiometric material. The disorder in $\mathrm{U}{\mathrm{O}}_{2}$ therefore changes from Schottky to Frenkel type with increasing temperature. Uranium vacancies remain dominant up to deviations form stoichiometry as large as 0.045 at 800 K. Moreover, the concentration of uranium vacancies proves to be non-monotonous as a function of composition. These results are consistent with some experimental data on the evolution with stoichiometry of lattice constant, diffusion coefficients of uranium, positron lifetime and dilatometry measurements.

Effect of irradiation and irradiation defects on the mobility of [formula omitted] symmetric tilt grain boundaries in iron: An atomistic study

Body center cubic iron materials are commonly used in nuclear power plants. In bcc-iron, symmetric tilt grain boundaries (STGBs), which are believed to play important roles on self-healing, are susceptible to configuration and structural change under irradiation. The effect of such changes on mechanical properties of such GBs is still unknown. In this work, using molecular dynamics simulations, we find that the critical shear stress τc required for Σ5 STGB migration is greatly reduced by either displacement cascade nearby or absorption of defect clusters. Moreover, we find that the trapping of radiation-induced interstitial-type dislocation loops could also decrease τc, indicating that displacement cascades could also exert a long-range effect on GBs due to the fast diffusion of interstitial clusters.

Primary radiation damage on displacement cascades in UO2, ThO2 and (U0.5Th0.5)O2

Primary radiation damage in UO2, ThO2 and (U0.5Th0.5)O2 has been investigated as function of temperature (300 to 1500 K) using classical molecular dynamics (MD) simulations. Displacement cascades of 5 keV are used for defect production. The number of defects produced from the cascade events in UO2 is higher than that in ThO2 at all temperatures. Our results indicate that the defect production in (U0.5Th0.5)O2 is different from that in the pure oxides. The number of residual defects in the mixed oxide fuel is considerably higher than in UO2 or ThO2. In all three systems studied, the fraction of anion defects is much higher than that of cations, in line with higher defect energies of the U sublattice compared to the O sublattice. It is also reported that for increasing temperature peak damage increases, while residual damage decreases. This is indicative of the greater recombination of defects due to enhanced mobility at high temperatures. All systems studied exhibit clustering in the residual damage with interstitial clusters tending to be smaller than voids.

Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC

We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs) with energies between 10 eV and 50 keV. The results are averaged over six crystallographic directions of the PKA and integrated over PKA energy spectrum derived from the Stopping and Range of Ions in Matter (SRIM) code. Specific results are presented for 1 MeV Kr ion as an example of an impinging particle. We find that distributions of cluster size n for both vacancies and interstitials obey a power law f=A/nS and these clusters are dominated by carbons defects. The fitted values of A and S are different than values reported for metals, which can be explained through different defect energetics and cascade morphology between the two classes of materials. In SiC, the average carbon ratio for interstitial clusters is 91.5%, which is higher than the ratio of C in vacancy clusters, which is 85.3%. Size and composition distribution of in-cascade clusters provide a critical input for long-term defect evolution models.

Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys

Transition from long-range one-dimensional to short-range three-dimensional migration modes of interstitial defect clusters greatly reduces the damage accumulation in single-phase concentrated solid solution alloys under ion irradiation. A synergetic investigation with experimental, computational and modeling approaches revealed that both the resistance to void swelling and the delay in dislocation evolution in Ni-Fe alloys increased with iron concentration. This was attributed to the gradually increased sluggishness of defect migration, which enhances interstitial and vacancy recombination. Transition from long-range one-dimensional defect motion in pure nickel to short-range three-dimensional motion in concentrated Ni-Fe alloys is continuum, not abrupt, and within an iron concentration range up to 20%. The gradual transition process can be quantitatively characterized by the mean free path of the interstitial defect clusters.

Simulation of atomic displacement cascades in the binary alloy Zr-1%Nb near symmetrical tilt grain boundaries by molecular dynamics method

ABSTRACTThe atomic displacement cascades simulation near symmetrical tilt grain boundaries (GBs) in binary alloy Zr-1%Nb was considered in this paper. Three symmetrical tilt GBs: , with the axis of rotation and with the axis of rotation were considered. Further defect structure analysis in modeling crystallite was conducted. For atomic displacement cascades simulation, we used molecular dynamics method and two different interatomic potentials. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects’ clustering produced in the cascade were obtained. Clusters of vacancies and self-interstitial atoms were represented mainly by single point defects for both potentials. Vacancies formed clusters of a large size (more than 20 vacancies per cluster) for both potentials. The maximal size of the interstitial cluster was less than 20 point defects and was formed only in one potential. Interstitial atom clusters were mainly small-sized. Significant Nb atoms’ proportion in interstitial configuration (single defects, interstitial dimmers and interstitial clusters) was established. It means than Nb atoms actively went out from crystallite matrix in interstitial configurations.

Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in α-zirconium

Abstract In this article, we conducted molecular dynamics simulations to investigate the effect of applied strain and temperature on irradiation-induced damage in alpha-zirconium. Cascade simulations were performed with primary knock-on atom energies ranging between 1 and 20 KeV, hydrostatic and uniaxial strain values ranging from −2% (compression) to 2% (tensile), and temperatures ranging from 100 to 1000 K. Results demonstrated that the number of defects increased when the displacement cascade proceeded under tensile uniaxial hydrostatic strain. In contrast, compressive strain states tended to decrease the defect production rate as compared with the reference no-strain condition. The proportions of vacancy and interstitial clustering increased by approximately 45% and 55% and 25% and 32% for 2% hydrostatic and uniaxial strain systems, respectively, as compared with the unstrained system, whereas both strain fields resulted in a 15–30% decrease in vacancy and interstitial clustering under compressive conditions. Tensile strains, specifically hydrostatic strain, tended to produce larger sized vacancy and interstitial clusters, whereas compressive strain systems did not significantly affect the size of defect clusters as compared with the reference no-strain condition. The influence of the strain system on radiation damage became more significant at lower temperatures because of less annealing than in higher temperature systems.

Effect of W self-implantation and He plasma exposure on early-stage defect and bubble formation in tungsten

To determine the effect of pre-existing defects on helium-vacancy cluster nucleation and growth, tungsten samples were self-implanted with 1 MeV tungsten ions at varying fluences to induce radiation damage, then subsequently exposed to helium plasma in the MAGPIE linear plasma device. Positron annihilation lifetime spectroscopy was performed both immediately after self-implantation, and again after plasma exposure.After self-implantation vacancies clusters were not observed near the sample surface (<30 nm). At greater depths (30–150 nm) vacancy clusters formed, and were found to increase in size with increasing W-ion fluence. After helium plasma exposure in the MAGPIE linear plasma device at ~300 K with a fluence of 1023 He-m−2, deep (30–150 nm) vacancy clusters showed similar positron lifetimes, while shallow (<30 nm) clusters were not observed. The intensity of positron lifetime signals fell for most samples after plasma exposure, indicating that defects were filling with helium. The absence of shallow clusters indicates that helium requires pre-existing defects in order to drive vacancy cluster growth at 300 K.Further samples that had not been pre-damaged with W-ions were also exposed to helium plasma in MAGPIE across fluences from 1 × 1022 to 1.2 × 1024 He-m−2. Samples exposed to fluences up to 1 × 1023 He-m−2 showed no signs of damage. Fluences of 5 × 1023 He-m−2 and higher showed significant helium-cluster formation within the first 30 nm, with positron lifetimes in the vicinity 0.5–0.6 ns. The sample temperature was significantly higher for these higher fluence exposures (~400 K) due to plasma heating. This higher temperature likely enhanced bubble formation by significantly increasing the rate interstitial helium clusters generate vacancies, which is we suspect is the rate-limiting step for helium-vacancy cluster/bubble nucleation in the absence of pre-existing defects.

Effect of alloying elements on defect evolution in Ni-20X binary alloys

The effect of alloying elements on radiation-induced microstructural evolution in Ni and Ni-20X (X = Fe, Cr, Mn and Pd) binary alloys was investigated using ion irradiation and cross-sectional transmission electron microscopy. The three-dimensional migration mode is identified to be the dominating migration mechanism for interstitial clusters in these binary alloys, contrary to the one-dimensional mode that dominates in the well-studied dilute alloys. The results reveal that: (1) the average size of defect clusters decreases as the solute atomic volume size factor increases. Smaller void size in Ni-20Cr is attributed to faster vacancy mobility in the near surface region, and weaker vacancy binding energy beyond the irradiation peak than Ni-20Fe. The smaller voids observed in Ni-20Mn and Ni-20Pd beyond the damage peak are due to the stronger Mn/Pd-vacancy binding effect of largely oversized solute atoms. (2) Oversized solutes can act as strong trapping sites for interstitials. The larger the solute atomic volume factor, the stronger the trapping force. This leads to a more significantly sluggish interstitial migration and smaller dislocation loop size. The average dislocation loop size in Ni-20Fe was four times larger than Ni-20Pd (atomic volume factor being 10.6% and 41.3%) but an order of magnitude lower in density. The smaller dislocation loop size in Ni-20Cr is attributed to stronger interstitial binding of Cr-Ni. Overall, the alloying effect on defects is more significant in concentrated binary alloys than in dilute binary alloys, due to the concentration difference of alloying atoms and the interstitial dominant migration mechanisms in the main irradiated region.

Primary radiation damage characterization of α-iron under irradiation temperature for various PKA energies

The understanding of radiation-induced microstructural defects in body-centered cubic (BCC) iron is of major interest to those using advanced steel under extreme conditions in nuclear reactors. In this study, molecular dynamics (MD) simulations were implemented to examine the primary radiation damage in BCC iron with displacement cascades of energy 1, 5, 10, 20, and 30 keV at temperatures ranging from 100 to 1000 K. Statistical analysis of eight MD simulations of collision cascades were carried out along each [110], [112], [111] and a high index [135] direction and the temperature dependence of the surviving number of point defects and the in-cascade clustering of vacancies and interstitials were studied. The peak time and the corresponding number of defects increase with increasing irradiation temperature and primary knock-on atom (PKA) energy. However, the final number of surviving point defects decreases with increasing lattice temperature. This is associated with the increase of thermal spike at high PKA energy and its long timespan at higher temperatures. Defect production efficiency (i.e., surviving MD defects, per Norgett-Robinson-Torrens displacements) also showed a continuous decrease with the increasing irradiation temperature and PKA energy. The number of interstitial clusters increases with both irradiation temperature and PKA energy. However, the increase in the number of vacancy clusters with PKA energy is minimal-to-constant and decreases as the irradiation temperature increases. Similarly, the probability and cluster size distribution for larger interstitials increase with temperature, whereas only smaller size vacancy clusters were observed at higher temperatures.

VUV Pump and Probe of Phase Separation and Oxygen Interstitials in La2NiO4+y Using Spectromicroscopy

While it is known that strongly correlated transition metal oxides described by a multi-band Hubbard model show microscopic multiscale phase separation, little is known about the possibility to manipulate them with vacuum ultraviolet (VUV), 27 eV lighting. We have investigated the photo-induced effects of VUV light illumination of a super-oxygenated La2NiO4+y single crystal by means of scanning photoelectron microscopy. VUV light exposure induces the increase of the density of states (DOS) in the binding energy range around Eb = 1.4 eV below EF. The photo-induced states in this energy region have been predicted due to clustering of oxygen interstitials by band structure calculations for large supercell of La2CuO4.125. We finally show that it is possible to generate and manipulate oxygen rich domains by VUV illumination as it was reported for X-ray illumination of La2CuO4+y. This phenomenology is assigned to oxygen-interstitials ordering and clustering by photo-illumination forming segregated domains in the La2NiO4+y surface.

On the mechanism of ion-induced bending of nanostructures

This contribution concentrates on ion-induced bending phenomena which may serve as a versatile tool to manufacture nanostructured devices. In particular bending was studied in free standing Au cantilevers. The preparation and irradiation of the cantilevers were performed using a TESCAN LYRA dual beam system. Cantilevers with thicknesses ranging between 90 and 200 nm were irradiated with 30 keV Ga ions normal to the sample surface up to a maximum fluence of ∼3 × 1020 Ga/m2. The bending of the cantilevers towards the incident beam is discussed in terms of local volume change due to accumulation of radiation-induced vacancies and substitutional Ga atoms in the Ga implantation layer, as well as due to accumulation of interstitial type clusters in the region beyond the Ga penetration range. A model is proposed to explain the observations, based on a set of rate equations for concentrations of point defects, i.e. vacancies, self-interstitials and implanted Ga atoms. The influence of preexisting defects is also discussed. The work shows that an in-depth understanding the ion-beam bending can play a predictive role in a quantitative control in for the micro- and nanofabrication of small-sized products.

On the fabrication of micro- and nano-sized objects: the role of interstitial clusters

Ion-induced bending phenomena were studied in free-standing nano-sized Al cantilevers with thicknesses in the range of 89–200 nm. The objective is to present a predictive and useful model for the fabrication of micro- and nano-sized specimens. Samples were irradiated in a Tescan Lyra dual beam system with 30 kV Ga+ ions normal to the sample surface up to a maximum fluence of ~ 2 × 1021 m−2. Irrespective of thickness, all samples bent initially away from the Ga+ beam; as irradiation proceeded, the bending direction was reversed. The Al cantilever bending behavior is discussed in terms of depth-dependent volume change due to implanted Ga atoms, radiation-induced point defects and interstitial clusters. A kinetic model is designed which is based on a set of rate equations for concentrations of vacancies, interstitial atoms, Ga atoms and clusters of interstitial atoms. The bending crossover is explained by the formation of sessile interstitial clusters in a zone beyond the Ga+ penetration range. Model predictions agree with our experimental findings.

Visualization of T Cell-Regulated Monocyte Clusters Mediating Keratinocyte Death in Acquired Cutaneous Immunity

It remains unclear how monocytes are mobilized to amplify inflammatory reactions in T cell-mediated adaptive immunity. Here, we investigate dynamic cellular events in the cascade of inflammatory responses through intravital imaging of a multicolor-labeled murine contact hypersensitivity model. We found that monocytes formed clusters around hair follicles in the contact hypersensitivity model. In this process, effector T cells encountered dendritic cells under regions of monocyte clusters and secreted IFN-γ, which mobilizes CCR2-dependent monocyte interstitial migration and CXCR2-dependent monocyte cluster formation. We showed that hair follicles shaped the inflammatory microenvironment for communication among the monocytes, keratinocytes, and effector T cells. After disrupting the T cell-mobilized monocyte clusters through CXCR2 antagonization, monocyte activation and keratinocyte apoptosis were significantly inhibited. Our study provides a new perspective on effector T cell-regulated monocyte behavior, which amplifies the inflammatory reaction in acquired cutaneous immunity.

Gettering Sinks for Metallic Impurities Formed by Carbon-Cluster Ion Implantation in Epitaxial Silicon Wafers for CMOS Image Sensor

Gettering sinks for metallic impurities formed by carbon-cluster ion implantation in epitaxial silicon wafers have been investigated using technology computer-aided design and atom probe tomography (APT). We found that the defects formed by carbon-cluster ion implantation consist of carbon and interstitial silicon clusters (carbon-interstitial clusters). Vacancy-type clusters are not dominant gettering sinks for metallic impurities in the carbon-cluster ion implanted region. APT data indicated that the distribution of oxygen atoms in the defects differs between Czochralski-grown silicon and epitaxial silicon wafers. The high gettering efficiency observed in carbon-cluster ion implanted epitaxial silicon wafers in comparison with Czochralski-grown silicon wafers is due to the distribution of oxygen atoms in the defects. Defects not containing O atoms provide strong gettering sinks for metallic impurities. These defects are formed by only carbon-interstitial clusters. Oxygen atoms inside the defects modify the amount of carbon-interstitial cluster formation on the defects. It is suggested that the gettering efficiency for metallic impurities in carbon-cluster ion implanted epitaxial silicon wafer is determined by the amount of carbon-interstitial clusters.