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The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestation of the yield drop phenomenon, which is related to the obstruction of dislocation motion due to their decoration by impurities such as carbon, are revealed. [ABSTRACT FROM AUTHOR]

In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (r- and v-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700-1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level. [ABSTRACT FROM AUTHOR]

The effect of severe plastic deformation on the deuterium retention in tungsten exposed to highflux low-energy plasma (flux ∼ 1024D/m2/s, energy ∼ 50 eV, and fluence up to 3 × 1026D/m2) at the plasma generator Pilot-PSI was studied by thermal desorption spectroscopy and scanning electron microscopy. The desorption spectra in both reference and plastically deformed samples were deconvolved into three contributions attributed to the detrapping from dislocations, deuteriumvacancy clusters, and pores, respectively. The plastically induced deformation, resulting in high dislocation density, does not change the positions of the three peaks, but alters their amplitudes as compared to the reference material. The appearance of blisters detected by scanning electron microscopy and the desorption peak attributed to the release from pores (i.e., deuterium bubbles) were suppressed in the plastically deformed samples but only up to a certain fluence. Beyond 5 × 1025D/m2, the release from the bubbles in the deformed material is essentially higher than in the reference material. Based on the presented results, we suggest that a dense dislocation network increases the incubation dose needed for the appearance of blisters, associated with deuterium bubbles, by offering numerous nucleation sites for deuterium clusters eventually transforming into deuterium-vacancy clusters by punching out jogs on dislocation lines. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) simulations were carried out to study the interaction between nanometric Cr precipitates and a 1/2 <111>{110} edge dislocation (ED) in pure Fe and Fe-9 at. % Cr (Fe-9Cr) random alloy. The aim of this work is to estimate the variation in the pinning strength of the Cr precipitate as a function of temperature, its chemical composition and the matrix composition in which the precipitate is embedded. The dislocation was observed to shear Cr precipitates rather than by-pass via the formation of the Orowan loop, even though a pronounced screw dipole was emerged in the reactions with the precipitates of size larger than 4.5 nm. The screw arms of the formed dipole were not observed to climb thus no point defects were left inside the sheared precipitates, irrespective of simulation temperature. Both Cr solution and Cr precipitates, embedded in the Fe-9Cr matrix, were seen to contribute to the flow stress. The decrease in the flow stress with temperature in the alloy containing Cr precipitates is, therefore, related to the simultaneous change in the matrix friction stress, precipitate resistance, and dislocation flexibility. Critical stress estimated from MD simulations was seen to have a strong dependence on the precipitate composition. If the latter decreases from 95% down to 80%, the corresponding critical stress decreases almost as twice. The results presented here suggest a significant contribution to the flow stress due to the α-α′ separation, at least for EDs. The obtained data can be used to validate and to parameterize dislocation dynamics models, where the temperature dependence of the obstacle strength is an essential input data. [ABSTRACT FROM AUTHOR]

In this work, we perform atomistic molecular dynamics simulations to assess the properties of small helium vacancy (He-V) and pure He clusters in body-centered cubic Fe and in Fe90¿Cr10 (Fe¿10Cr) random alloy. The following two goals are pursued: determining diffusion mechanisms of He-V clusters occurring in dynamic simulations and revealing a possible influence of Cr on the mobility/stability of He-V clusters in the Fe¿10Cr alloy. We also present a newly developed set of interatomic potentials for the Fe¿Cr¿He system, fitted to a set of specially performed density functional theory calculations. The obtained results show that the dissociation energies of the studied He-V clusters, as well as the migration energy of He interstitial, are not significantly affected in the alloy compared to pure Fe. It was found that small pure He clusters with sizes up to four atoms, that were assumed to be immobile in many previous studies devoted to He-release/accumulation kinetics, in fact, exhibit fast three dimensional motion with a migration energy of tens of meV. The presence of 10% Cr in the Fe matrix, however, retards their mobility. We discuss possible reasons for the decreased diffusivity of these He clusters in the Fe¿Cr alloy. [ABSTRACT FROM AUTHOR]