New insights into microstructure of neutron-irradiated tungsten.

The development of appropriate materials for fusion reactors that can sustain high neutron fluence at elevated temperatures remains a great challenge. Tungsten is one of the promising candidate materials for plasma-facing components of future fusion reactors, due to several favorable properties as for example a high melting point, a high sputtering resistivity, and a low coefficient of thermal expansion. The microstructural details of a tungsten sample with a 1.25 dpa (displacements per atom) damage dose after neutron irradiation at 800 °C were examined by transmission electron microscopy. Three types of radiation-induced defects were observed, analyzed and characterized: (1) voids with sizes ranging from 10 to 65 nm, (2) dislocation loops with a size of up to 10 nm and (3) W-Re-Os containing σ- and χ-type precipitates. The distribution of voids as well as the nature of the occurring dislocation loops were studied in detail. In addition, nano-chemical analyses revealed that the σ- and χ-type precipitates, which are sometimes attached to voids, are surrounded by a solid solution cloud enriched with Re. For the first time the crystallographic orientation relationship of the σ- and χ-phases to the W-matrix was specified. Furthermore, electron energy-loss spectroscopy could not unambiguously verify the presence of He within individual voids.

Assessment of hardening due to non-coherent precipitates in tungsten-rhenium alloys at the atomic scale.

In metallurgical applications, precipitation strengthening is of great technological importance to engineer materials with the required strength. While precipitation hardening is essential for many applications involving operation at elevated temperatures, its subsequent embrittlement can be a showstopper for the overall performance of a component. In the nuclear industry, irradiation-induced/enhanced precipitation and the resulting embrittlement often limit the lifetime of components. In fusion applications, tungsten (W) based alloys are known to harden and embrittle as a result of irradiation-assisted transmutation to rhenium (Re) and its subsequent precipitation into non-coherent precipitates. Hence, a fundamental understanding of the interaction of dislocations with non-coherent precipitates is of great interest. In the present work, the interaction of dislocations with non-coherent Re-rich σ, χ and hcp phase precipitates embedded in a bcc W matrix is assessed. Large-scale atomistic simulations are performed to clarify the interaction mechanisms and derive the obstacle strength of the precipitates in the quasi-static limit. Thereby the impact of precipitate shape, size, interspacing and composition is assessed. Based on those results, an analytical model to predict precipitation hardening of σ, χ and hcp phase particles in bcc W is proposed and compared to available experimental data from mechanical tests on irradiated materials.

On the binding of nanometric hydrogen-helium clusters in tungsten.

In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten-hydrogen-helium (W-H-He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H-He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H-He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V-He complexes, indicating that H-He interaction does influence the release of hydrogen.

Dislocation mechanism of deuterium retention in tungsten under plasma implantation.

We have developed a new theoretical model for deuterium (D) retention in tungsten-based alloys on the basis of its being trapped at dislocations and transported to the surface via the dislocation network with parameters determined by ab initio calculations. The model is used to explain experimentally observed trends of D retention under sub-threshold implantation, which does not produce stable lattice defects to act as traps for D in conventional models. Saturation of D retention with implantation dose and effects due to alloying of tungsten with, e.g. tantalum, are evaluated, and comparison of the model predictions with experimental observations under high-flux plasma implantation conditions is presented.

Effect of carbon decoration on the absorption of 〈 100 〉 dislocation loops by dislocations in iron.

This work closes a series of molecular dynamics studies addressing how solute/interstitial segregation at dislocation loops affects their interaction with moving dislocations in body-centred cubic Fe-based alloys. We consider the interaction of 〈 100 〉 interstitial dislocation loops decorated by different numbers of carbon atoms in a wide temperature range. The results reveal clearly that the decoration affects the reaction mechanism and increases the unpinning stress, in general. The most pronounced and reproducible increase of the unpinning stress is found in the intermediate temperature range from 300 up to 600 K. The carbon-decoration effect is related to the modification of the loop-dislocation reaction and its importance at the technologically relevant neutron irradiation conditions is discussed.

On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy.

Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe-Cr-W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe-Cr, Fe-W and Fe-Cr-W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

Radiation-induced strengthening and absorption of dislocation loops in ferritic Fe-Cr alloys: the role of Cr segregation.

The understanding of radiation-induced strengthening in ferritic FeCr-based steels remains an essential issue in the assessment of materials for fusion and fission reactors. Both early and recent experimental works on Fe-Cr alloys reveal Cr segregation on radiation-induced nanostructural features (mainly dislocation loops), whose impact on the modification of the mechanical response of the material might be key for explaining quantitatively the radiation-induced strengthening in these alloys. In this work, we use molecular dynamics to study systematically the interaction of dislocations with 1/2<111> and <100> loops in all possible orientations, both enriched by Cr atoms and undecorated, for different temperatures, loop sizes and dislocation velocities. The configurations of the enriched loops have been obtained using a non-rigid lattice Monte Carlo method. The study reveals that Cr segregation influences the interaction mechanisms with both 1/2<111> and <100> loops. The overall effect of Cr enrichment is to penalize the mobility of intrinsically glissile 1/2<111> loops, modifying the reaction mechanisms as a result. The following three most important effects associated with Cr enrichment have been revealed: (i) absence of dynamic drag; (ii) suppression of complete absorption; (iii) enhanced strength of small dislocation loops (2 nm and smaller). Overall the effect of the Cr enrichment is therefore to increase the unpinning stress, so experimentally 'invisible' nanostructural features may also contribute to radiation-induced strengthening. The reasons for the modification of the mechanisms are explained and the impact of the loading conditions is discussed.

Correlated recombination and annealing of point defects in dilute and concentrated Fe-Cr alloys.

In this work, we present a comprehensive combined modelling approach to study the annealing of lattice defects in dilute and concentrated metallic alloys. The developed approach consists in the combination of molecular dynamics, atomistic kinetic Monte Carlo (AKMC) and mean field rate theory methods, linked at appropriate time and space scales. For the first time, the AKMC tool has been designed to model the evolution of point defects (both vacancies and self-interstitial atoms) in random concentrated alloys, taking into account the influence of lattice distortion on the local migration energy barrier due to the mutual interaction of point defects and solutes. Good accuracy and outstanding speed of calculations has been achieved by introducing the artificial neural network regression as an engine of the AKMC applied to calculate migration barriers for mobile defects. The developed method was applied to study correlated recombination in bcc Fe and random Fe-Cr alloys, aiming at the reproduction of a set of experimental studies after electron irradiation. The obtained results agree well with the available experimental data, implying that the developed modelling procedure correctly captures the undergoing physical process.

On the thermal stability of vacancy-carbon complexes in alpha iron.

In this work we have summarized the available ab initio data addressing the interaction of carbon with vacancy defects in bcc Fe and performed additional calculations to extend the available dataset. Using an ab initio based parameterization, we apply object kinetic Monte Carlo (OKMC) simulations to model the process of isochronal annealing in bcc Fe doped with carbon to compare with experimental data. As a result of this work, we clarify that a binding energy of ~0.65 eV for a vacancy-carbon (V-C) pair fits the available experimental data best. It is found that the V (2)-C complex is less stable than the V-C pair and its dissociation with activation energy of 0.55 + 0.49 eV also rationalizes a number of experimental data where the breakup of V-C complexes was assumed instead. From the summarized ab initio data, the subsequently obtained OKMC results and critical discussion, provided here, we suggest that the twofold interpretation of the V-C binding energy, which is believed to vary between 0.47 and 0.65 eV, depending on the ab initio approximation, should be removed. The stability and mobility of small and presumably immobile SIA clusters formed at stage II is also discussed in the view of experimental data.

Self-trapped interstitial-type defects in iron.

Small interstitial-type defects in iron with complex structures and very low mobilities are revealed by molecular dynamics simulations. The stability of these defect clusters formed by nonparallel {110} dumbbells is confirmed by density functional theory calculations, and it is shown to increase with increasing temperature due to large vibrational formation entropies. This new family of defects provides an explanation for the low mobility of clusters needed to account for experimental observations of microstructure evolution under irradiation at variance with the fast migration obtained from previous atomistic simulations for conventional self-interstitial clusters.

Pseudomonas aeruginosa autoinducer modulates host cell responses through calcium signalling.

The opportunistic pathogen Pseudomonas aeruginosa utilizes a cell density-dependent signalling phenomenon known as quorum sensing (QS) to regulate several virulence factors needed for infection. Acylated homoserine lactones, or autoinducers, are the primary signal molecules that mediate QS in P. aeruginosa. The autoinducer N-3O-dodecanoyl-homoserine lactone (3O-C12) exerts effects on mammalian cells, including upregulation of pro-inflammatory mediators and induction of apoptosis. However, the mechanism(s) by which 3O-C12 affects mammalian cell responses is unknown. Here we report that 3O-C12 induces apoptosis and modulates the expression of immune mediators in murine fibroblasts and human vascular endothelial cells (HUVEC). The effects of 3O-C12 were accompanied by increases in cytosolic calcium levels that were mobilized from intracellular stores in the endoplasmic reticulum (ER). Calcium release was blocked by an inhibitor of phospholipase C, suggesting that release occurred through inositol triphosphate (IP3) receptors in the ER. Apoptosis, but not immunodulatory gene activation, was blocked when 3O-C12-exposed cells were co-incubated with inhibitors of calcium signalling. This study indicates that 3O-C12 can activate at least two independent signal transduction pathways in mammalian cells, one that involves increases in intracellular calcium levels and leads to apoptosis, and a second pathway that results in modulation of the inflammatory response.

Development of muscle-specific features in cultured frog embryonic skeletal myocytes.

To study the development of muscle-specific features during myogenesis, we analysed the ultrastructure and voltage-dependent currents of frog embryonic skeletal myocytes maintained in culture for 10 days. The cells were maintained under culture conditions that prevented cell division, fusion and cell contacts with neuroblasts. The cell surface was estimated morphometrically and from cell capacity and the values obtained were used to calculate ion current densities. It was shown that the expression of all main types of voltage dependent ionic currents occurs during the first 3-5 days. Na+ maximum specific conductance at days 1-2 was low but by day 7 it showed a 20-fold increase. The magnitude of Na+ current densities increased 16-fold from day 1 (3.6 microA/cm) to the day 7 (58.1 microA/cm). The maximum specific K+ conductance increased almost 3-fold during the first 5 days. In contrast to the other types of currents, I(K) undergoes qualitative changes. Sodium action potentials, whose amplitude and time course depend on gNa/gK ratio, appeared from day 4 in culture, when myofibrils and the T-system also developed. The amplitude of DHP-sensitive slow I(Ca) increased in parallel with the development of the T-membrane. I(Ca,S) density per unit of T-membrane area reached an equilibrium of ca., 17 microA/cm2 on the day 4 and then remained stable until the end of the period of observation. These studies demonstrate that muscle-specific characteristics including morphology and excitatory properties begin to develop on the third day and resemble those of adult muscle cells by the sixth day in culture.

Beta-adrenergic regulation of voltage-dependent calcium currents in cultured skeletal myocytes of the frog Rana temporaria.

Effects of beta-agonists isoproterenol (Isp) and adrenaline (Adr) and beta-adrenoblocker obsidan (Obs) on the voltage-dependent calcium currents in cultured embryonic skeletal myocytes were studied at various stages of development ranging from day 2 to 10, using the whole-cell patch-clamp technique at 19-21 degrees C. Adr (or Isp) in concentrations 0.1-10 mumol/l increases the amplitude of both the slow dihydropyridine(DHP)-sensitive calcium current (ICa) and the fast-activated DHP-insensitive ICa. From day 2 to 6 after myoblast plating, Adr and Isp did not change the amplitude of ICa at all or slightly increased it. Obvious strong positive effects (an approximately twofold amplitude increase) on the calcium channels have been observed in 7-10-day-old myocytes only. beta-adrenoblocker obsidan known to abolish the positive beta-agonist effect, had a positive effect on membrane calcium currents. It may have been a result of the immaturity of the beta-adrenergic regulatory system of the myocytes. It is concluded that the beta-adrenergic regulatory complex can stimulate the activity of the fast and the slow voltage-dependent calcium channels of the frog skeletal myocytes, and that there is a distinct developmental stage at which a functioning beta-adrenergic regulatory complex appears in the membrane of skeletal myocytes.

Pharmacological analysis of voltage-dependent potassium currents in cultured skeletal myocytes of the frog Rana temporaria.

Previously, the existence of nine types of outward potassium current (IK) was shown. The whole family of IK may be divided into two groups: fast transient currents (f) with time to peak less than 70 ms (at test potential near 0 mV), and slow (s) components (Lukyanenko et al. 1993). The latter were completely blocked by 4-aminopyridine (4-AP) and the former were more sensitive to TEA than slow IK. In the present study we analyzed the effects of calcium blockers on different types of IK using the whole-cell patch-clamp technique. One to seven-day-old myocytes without slow calcium current and without contact with nerve cells were examined. Extracellullar application of 40-80 mumol/l dihydropyridine (DHP) antagonist nifedipine did not change maximal conductance of K-channels, but induced a parallel shift by 5-10 mV of chord conductance curve along the voltage axis in the direction of more negative potentials. Quinidine in concentrations 30-200 mumol/l caused a reversible block of the fast and the slow IK (C0.5 = 75 mumol/l), and enhanced the current decay (2-3-fold at 150 mumol/l). Verapamil (VP) in concentrations 100-700 mumol/l reduced IK with dose-dependent effect (C0.5 = 200 mumol/l) and changed its kinetic properties. VP 100 mumol/l caused a complete irreversible block of the slow IK. VP reduced the time inactivation constant of fast IK with a dose-dependent effect (8-10-fold at 300 mumol/l), and this effect was stronger during depolarizing pulses. The latter points to the possibility that the fast K-channels preferentially bind VP in open state. An analysis of the effects suggests that K-channels of the frog myocytes could be divided into 2 groups: 1) K-channels which irreversibly blocked by VP and 4-AP (slow), and 2) those reversibly inhibited by VP and 4-AP (fast potassium channels).