A. Bakaev

The exact nature of the radiation defects causing hardening in reactor vessel pressure steels at high doses is not yet clearly determined. While generally it is attributed to solute-rich clusters (precipitates) and point defects clusters (matrix damage), recent fine-scale experiments and atomistic simulations suggest that solute rich clusters, mainly containing Mn, Ni and Cu, might be the result of the segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between precipitates and matrix damage becomes blurred. Here, we perform an atomistic study to investigate the interaction of a0/2〈1 1 1〉 dislocation loops with moving dislocations and specifically address the effect of solute segregation on the loop’s strength and interaction mechanism, focusing in particular on Mn, alone or with other crucial solute elements such as Cu and Ni. It is found that the enrichment of Mn in the core of dislocation loops causes significant increase of the unpinning stress, especially for small, invisible ones. At the same time, the solute segregation at the dislocation loops enhances their resistance against absorption by moving dislocations.

The classical molecular dynamics method is employed to simulate the interaction of edge dislocations with interstitial Frank loops (2 and 5 nm in diameter) in the Fe-Ni₁₀-Cr₂₀ model alloy at the temperatures T = 300–900 K. The examined Frank loops are typical extended radiation-induced defects in austenitic steels adapted to nuclear reactors, while the chosen triple alloy (Fe-Ni₁₀-Cr₂₀) has the alloying element concentration maximally resembling these steels. The dislocation-defect interaction mechanisms are ascertained and classified, and their comparison with the previously published data concerning screw dislocations is carried out. The detachment stress needed for a dislocation to overcome the defect acting as an obstacle is calculated depending on the material temperature, defect size, and interaction geometry. It is revealed that edge dislocations more efficiently absorb small loops than screw ones. It is demonstrated that, in the case of small loops, the number of reactions accompanied by loop absorption increases with temperature upon interaction with both edge and screw dislocations. It is established that Frank loops are stronger obstacles to the movement of screw dislocations than to the movement of edge ones.

The accumulation of deuterium implanted in tungsten is simulated within the framework of kinetic diffusion theory. The influence of the tungsten microstructure (dislocation density and impurity concentration) on the process of deuterium capture and accumulation is considered. It is established that, under the chosen irradiation conditions, deuterium accumulation in the near-surface region is determined by capture at defects formed during implantation. The deuterium concentration gradient, together with the material microstructure, determines its accumulation in tungsten. Variation in the dislocation density and impurity concentration does not affect the simulation results, which is, first, related to the fact that the model used does not contain alternative mechanisms for the formation and growth of vacancy clusters under the subthreshold irradiation mode. The simulation results are compared with experimental data, and ways of improving the model are discussed in order to explain the deuterium-saturation effect for high fluences (more than 10²³ m⁻²).

Radiation-induced embrittlement of bainitic steels is the lifetime limiting factor of reactor pressure vessels in existing nuclear light water reactors. The primary mechanism of embrittlement is the obstruction of dislocation motion produced by nanometric defect structures that develop in the bulk of the material due to irradiation. In view of improving the predictive capability of existing models it is necessary to understand better the mechanisms leading to the formation of these defects, amongst which the so-called “late blooming phases”. In this work we study the stability of the latter by means of density functional theory (DFT) calculations and Monte Carlo simulations based on a here developed quaternary FeCuNiMn interatomic potential. The potential is based on extensive DFT and experimental data. The reference DFT data on solute–solute interaction reveal that, while Mn–Ni pairs and triplets are unstable, larger clusters are kept together by attractive binding energy. The NiMnCu synergy is found to increase the temperature range of stability of solute atom precipitates in Fe significantly as compared to binary FeNi and FeMn alloys. This allows for thermodynamically stable phases close to reactor temperature, the range of stability being, however, very sensitive to composition.