Depinning transition of a dislocation line in ferritic oxide strengthened steels

The dynamics of an edge dislocation in a medium with random oxide dispersoid particles acting as pinning centres is analysed. The dislocation line undergoes a depinning transition, where the order parameter is the dislocation line velocity v, which increases from zero for driving external resolved shear stresses τ beyond to a threshold value τ_c, known as the critical resolved shear stress. The critical stress is obtained by means of statistical analysis of the motion of a single dislocation in its glide plane, using overdamped, discrete dislocation dynamics simulations.     

Effect of swift heavy ion irradiation on spray deposited CdX (X = S, Te) thin films

Cadmium sulfide and cadmium telluride thin films are irradiated with high energy heavy ion beam to study the irradiation induced effects in these films. The polycrystalline thin film samples deposited by spray pyrolysis are irradiated with 60 MeV Oxygen ions using tandem Pelletron accelerator. The X-ray diffraction patterns exhibit a reduction in peak intensities in both CdS and CdTe films. The grain size decrease with fluence is observed for both CdS and CdTe films, with more decrease for CdTe films. The AFM results support this observation. The films show opposite trend in the variation of electrical resistivity with irradiation fluence. A decrease in resistivity is observed for CdS films due to an increase of carrier concentration arising by the creation of sulfur vacancies during the irradiation. The creation of sulfur vacancies is confirmed by XPS studies. The stoichiometric changes seen from XPS studies support this observation. An enhancement of grain boundary scattering due to the reduction of grain size leads to the increase of electrical resistivity for CdTe films.     

Cross-section transmission electron microscopy of the ion implantation damage in annealed diamond

It has formerly been shown that low-damage levels, produced during the implantation doping of diamond as a semiconductor, anneal easily while high levels “graphitize” (above about 5.2 × 10¹⁵ ions/cm²). The difference in the defect types and their profiles, in the two cases, has never been directly observed. We have succeeded in using cross-section transmission electron microscopy to do so. The experiments were difficult because the specimens must be polished to ∼40 μm thickness, then implanted on edge and annealed, before final ion beam thinning to electron transparency. The low-damage micrographs reveal some deeply penetrating dislocations, whose existence had been predicted in earlier work.     

Atomistic simulations of nanometric dislocation loops in bcc tungsten

Small dislocation loops formed from self-interstitial atoms (SIAs) are commonly found in irradiated metals. These defects significantly influence the mechanical properties of the materials. Atomistic simulations are used to describe nanometric circular dislocation loops with Burger’s vectors , and in bcc tungsten. Particular attention is paid to the habit plane of the loop. Two different embedded atom model (EAM) potentials are used. The energetics and geometry of the loops are studied as a function of their size.     

Interaction of helium-vacancy clusters with edge dislocations in α-Fe

Molecular static calculations were performed to evaluate the formation energies and binding energies of helium-vacancy (He-V) clusters in and near the core of an a/2<1 1 1>{1 1 0} edge dislocation in α-Fe with empirical potentials. The formation energies of these He-V clusters and their binding energies to the dislocation depend on the helium-to-vacancy ratio of the clusters. For the ratio equal to or larger than 1, the helium-vacancy clusters have negative binding energies on the compression side of the dislocation and strong positive binding energy on the tension side. However, for the ratio less than 1, the He-V clusters have positive binding energy on the both sides near the dislocation core. On the slip plane, the binding energies of the He-V clusters to the dislocation depend on not only the helium-to-vacancy ratio, but also the cluster size.     

Pressure of stable He-vacancy complex in bcc iron: Molecular dynamics simulations

Molecular dynamic simulation was employed to study the stable state of He-vacancy (He-V) complex in bcc iron. The pressure of He-V complex was calculated using the concept of atomic-level stress. In the case of no initial vacancies introduced in the simulation box, self-interstitial atoms (SIAs) are emitted by the small He cluster. As the number of the He cluster is above a critical value, interstitial-type dislocation loops (I-loop) will be generated. After the interstitial-type defects (SIA or I-loop) were created, it is found that the ratio of He atoms to athermal vacancies keeps nearly constant in the He-V complex.     

Surface exfoliation and defect structures in Si induced by 160 keV He and 110 keV H ion implantation

Cz n-type Si(100) wafers were implanted at room temperature with 160 keV He ions at a fluence of 5 × 10¹⁶/cm² and 110 keV H ions at a fluence of 1 × 10¹⁶/cm², singly or in combination. Surface phenomena and defect microstructures have been studied by various techniques, including scanning electron microscopy (SEM), atomic force microscopy (AFM) and cross-sectional transmission electron microscopy (XTEM). Surface exfoliation and flaking phenomena were only observed on silicon by successive implantation of He and H ions after subsequent annealing at temperatures above 400 °C. The surface phenomena show strong dependence on the thermal budget. At annealing temperatures ranging from 500 to 700 °C, craters with size of about 10 μm were produced throughout the silicon surface. As increasing temperature to 800 °C, most of the implanted layer was sheared, leaving structures like islands on the surface. AFM observations have demonstrated that the implanted layer is mainly transfered at the depth around 960 nm, which is quite consistent with the range of the ions. XTEM observations have revealed that the additional low fluence H ion implantation could significantly influence thermal growth of He-cavities, which gives rise to a monolayer of cavities surrounded by a large amount of dislocations and strain. The surface exfoliation effects have been tentatively interpreted in combination of AFM and XTEM results.     

Confinement of motion of interstitial clusters and dislocation loops in BCC Fe-Cr alloys

This work is devoted to the study of the effect of Cr solutes on the mobility of self interstitial atom (SIA) clusters and small interstitial dislocation loops (of size up to a few nanometers) in concentrated Fe-Cr alloys. Atomistic simulations have been performed to characterize the variation of the free energy of interstitial loops in the Fe-15Cr alloy using the experimentally determined profile of Cr distribution along the path of a loop. It is shown that the presence of randomly distributed Cr in Fe leads to the creation of local trapping configurations for small SIA clusters. The strength (trapping energy) and density of these configurations depend on the Cr content. On the contrary, large SIA clusters (which can be described as 1/2〈1 1 1〉 dislocation loops) are strongly affected by the presence Cr-Cr pairs and larger Cr clusters, which act as barriers to their motion.     

Phase transition temperature in the Zr-rich corner of Zr–Nb–Sn–Fe alloys

The influence of small composition changes on the phase transformation temperature of Zr–1Nb–1Sn–0.2(0.7)Fe alloys was studied in the present work, by electrical resistivity measurements and metallographic techniques. For the alloy with 0.2 at.% Fe we have determined T_↔+β=741°C and T_+β↔β=973°C, and for the 0.7 at.% Fe the transformation temperatures were T_↔+β=712°C and T_+β↔β=961°C. We have verified that the addition of Sn stabilized the β phase.     

Irradiation induced dislocation loop and its influence on the hardening behavior of Fe-Cr alloys by an Fe ion irradiation

Nano indentation analysis and transmission electron microscopy observation were performed to investigate a microstructural evolution and its influence on the hardening behavior in Fe-Cr alloys after an irradiation with 8 MeV Fe⁴⁺ ions at room temperature. Nano indentation analysis shows that an irradiation induced hardening is generated more considerably in the Fe-15Cr alloy than in the Fe-5Cr alloy by the ion irradiation. TEM observation reveals a significant population of the a₀<1 0 0> dislocation loops in the Fe-15Cr alloy and an agglomeration of the 1/2a₀<1 1 1> dislocation loops in the Fe-5Cr alloy. The results indicate that the a₀<1 0 0> dislocation loops will act as stronger obstacles to a dislocation motion than 1/2a₀<1 1 1> dislocation loops.     

The effect of Cr concentration on radiation damage in Fe-Cr alloys

Displacement cascades in Fe-Cr alloys were studied using molecular dynamics computer simulations. We considered random Fe-5Cr and Fe-15Cr alloys, as well as Fe-10Cr alloys with and without Cr-rich precipitates. In the simulations two versions of a two-band embedded atom method potential were used, and the cascades were induced by recoils with energies up to 20 keV. We found that the average number of surviving Frenkel pairs and the fraction of vacancies and self-interstitials in clusters was approximately the same in pure Fe and random Fe-Cr alloys (regardless of Cr concentration). A noticeable effect of the presence of Cr in the Fe matrix was only observed in the enrichment of self-interstitials by Cr in Fe-5Cr. The calculated change in the short range order parameter showed that Fe-5Cr tends towards ordering (negative short range order parameter) and Fe-15Cr towards segregation (positive short range order parameter) of Cr atoms. In simulations with the Cr-rich precipitate, enhanced cascade splitting and segregation of self-interstitial defects created inside the precipitates towards the precipitate-matrix interface region was observed. The number of Frenkel pairs and their clustered fraction was not affected by the presence of the precipitate.     

The effect of alloying elements on the vacancy defect evolution in electron-irradiated austenitic Fe-Ni alloys studied by positron annihilation

The vacancy defect evolution under electron irradiation in austenitic Fe-34.2 wt% Ni alloys containing oversized (aluminum) and undersized (silicon) alloying elements was investigated by positron annihilation spectroscopy at temperatures between 300 and 573 K. It is found that the accumulation of vacancy defects is considerably suppressed in the silicon-doped alloy. This effect is observed at all the irradiation temperatures. The obtained results provide evidence that the silicon-doped alloy forms stable low-mobility clusters involving several Si and interstitial atoms, which are centers of the enhanced recombination of migrating vacancies. The clusters of Si-interstitial atoms also modify the annealing of vacancy defects in the Fe-Ni-Si alloy. The interaction between small vacancy agglomerates and solute Al atoms is observed in the Fe-Ni-Al alloy under irradiation at 300-423 K.     

Multiscale modelling of bi-crystal grain boundaries in bcc iron

Atomistic simulations have provided much insight into grain boundary (GB) structures and mechanisms which are important in understanding the properties of materials. In this paper, the ∑3{1 1 2}, ∑3{1 1 1} and ∑5{0 1 3} (coincidence site lattice) GBs of bcc iron are investigated using molecular statics (MS) simulations, ab initio DFT calculations and the simulated HRTEM method. For the MS calculations, four empirical potentials, the Ackland potential (1997), Mendelev potentials 2 and 4 and the Dudarev-Derlet potential have been used. The MS results for all three symmetrical grain boundaries show the results to be independent of the empirical potential implemented. After relaxation, the symmetrical structures of the GBs remain, in agreement with ab initio calculation results.     

A polycrystalline modeling of the mechanical behavior of neutron irradiated zirconium alloys

Zirconium alloys used as fuel cladding tubes in the nuclear industry undergo important changes after neutron irradiation in the microstructure as well as in the mechanical properties. However, the effects of the specific post-irradiation deformation mechanisms on the mechanical behavior are not clearly understood and modeled. Based on experimental results it is discussed that the kinematic strain hardening is increased by the plastic strain localization inside the dislocation channels as well as the only basal slip activation observed for specific mechanical tests. From this analysis, the first polycrystalline model is developed for irradiated zirconium alloys, taking into account the irradiation induced hardening, the intra-granular softening as well as the intra-granular kinematic strain hardening due to the plastic strain localization inside the channels. This physically based model reproduces the mechanical behavior in agreement with the slip systems observed. In addition, this model reproduces the Bauschinger effect observed during low cycle fatigue as well as the cyclic strain softening.     

Implantation effects of low energy H and D ions in germanium at −120 °C and room temperature

Germanium was implanted with 5 keV H and D ions at −120 °C or room temperature and thermally annealed in several steps. The samples were analysed at various stages by atomic force microscopy, ion channeling and Raman spectroscopy of Ge-H/D local vibration modes. The results are discussed in comparison with those in the well studied silicon. In general, the evolution of the different types of defects, in germanium at a given temperature, tends to be similar to that of the corresponding defects in silicon at 100-300 °C higher temperature. However, the behaviour of the defects detected by ion channeling (interstitials, lattice distortions) often appears unrelated to the chemical evolution measured by Raman scattering and to the temperature and isotope dependence of blistering.     

First-principles study of helium effect in a ferromagnetic iron grain boundary: Energetics, site preference and segregation

Using a first-principles method based on density functional theory, we have investigated energetics and site preference of helium (He) in a ferromagnetic bcc-iron (Fe) grain boundary (GB). We calculate the binding energies of He atom in the GB, which show that the substitutional He is energetically favored in comparison with the interstitial He with a small energy difference of 0.06 eV. The segregation energy is calculated to be ∼1.4 eV for the energetically favorable GB substitutional and interstitial sites, which is large enough for the He atoms to segregate to these sites, independent of the temperature and the bulk He concentration. This leads to the conclusion that all the He atoms will segregate into the GB at a typical temperature range of 573-1173 K.     

The effect of copper and manganese on magnetic minor hysteresis loops in neutron irradiated Fe model alloys

Changes of magnetic minor hysteresis loops in pure Fe, Fe-1 wt% Mn, Fe-0.9 wt% Cu, and Fe-0.9 wt% Cu-1 wt% Mn model alloys after neutron irradiation have been studied. Minor-loop coefficients which are obtained from scaling relations between minor-loop parameters and in proportion to internal stress, were found to decrease in all model alloys after the irradiation to a fluence of 3.32 × 10¹⁹ n cm⁻². The decrease of the coefficients is larger for alloys including Cu and is enhanced by 1 wt% Mn addition. Such decrease implying the reduction of internal stress during irradiation is in contrast with changes of yield strength after the irradiation that increase with Cu and Mn contents. A qualitative explanation was given on the basis of the preferential formation of Cu precipitates along pre-existing dislocations which reduces internal stress of the dislocations.     

First-principles study on electronic structures of BaMoO4 crystals containing F and F color centers

The electronic structures of perfect crystals of barium molybdate (BaMoO₄) and of crystals containing F and F⁺ color centers are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory by using the numerically discrete variational (DV-Xα) method. The calculated results suggest that the donor energy level of the F center as well as F⁺ center is located within the band gap. The respective optical transition energies are 1.86 eV and 2.105 eV corresponding to the wavelength of the absorption band of 668 nm and 590 nm. It is therefore suggested that these bands are originate from the F and F⁺ centers in the crystal.     

Mechanical and thermomechanical properties of commercially pure chromium and chromium alloys

The mechanical and thermal properties of commercially pure chromium and the chromium-based alloys Cr–5Fe–1Y₂O₃ and Cr–44Fe–5Al–0.3Ti–0.5Y₂O₃ have been investigated in order to determine the thermal stress factor of these materials and to assess their capability to withstand high-thermal loads in fusion applications. Especially the alloy Cr–5Fe–1Y₂O₃ combines sufficient mechanical strength at temperatures up to 1000 °C, high-thermal conductivity and a low-thermal expansion coefficient to yield the lowest thermal stress factor of all metallic candidate materials for first wall and blanket applications. The high-ductile-to-brittle transition temperature may lead to a rather high value for the lower operation-temperature limit.     

Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.