The elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with randomly distributed elements, and an equilibrated TiVTa CSA with Ti segregation were constructed to investigate the influence of chemical disorder and local elemental segregation on defect–GB interactions. For defect–GB interactions, GBs interact more strongly with interstitials than with vacancies. Compared with the pure V, the vacancy absorption length scale of GBs is greater, whereas the interstitial absorption length scale of GBs is shorter in TiVTa CSAs due to the chemical fluctuation and local lattice distortion. This means a higher recombination efficiency of point defects in TiVTa CSAs. The elemental (Ti) segregation in TiVTa CSAs can further enhance the sink strength of GBs towards interstitials, while simultaneously reducing their sink strength towards vacancies. Consequently, the preference effects of GBs towards interstitials and vacancies are amplified in the equilibrated CSA due to local ordering, thereby reducing efficient defect annihilation around GBs. These results provide fundamental insights into the irradiation defect dynamics of CSAs with body-centered cubic (bcc) structure.

Ferritic/martensitic (F/M) steel is a candidate material for key structures in fourth-generation nuclear energy systems (such as fusion reactors and fast reactors). Irradiation hardening behavior is a core index to evaluate the material’s stable performance in a high-neutron-irradiation environment. In this study, based on 2048 composition and property data, a correlation model between key elements and their interactions and irradiation hardening in F/M steel was constructed using a Bayesian optimization neural network, which realized quantitative prediction of the effect of composition on hardening behavior. Studies have shown that the addition of about 9.0% Cr, about 0.8% Si, Mo content higher than about 0.25%, and the addition of Ti, Mn can effectively suppress the irradiation hardening of F/M steel, while the addition of N, Ta, and C will aggravate its irradiation hardening, and the addition of W and V has little effect on the irradiation hardening of F/M steel. There is an interaction between the two elements. C-Cr has a strong synergistic mechanism, which will cause serious hardening when the content is higher than 0.05% and the Cr content is higher than 10%. Cr-Si has a strong antagonistic mechanism, which can achieve the comprehensive irradiation hardening effect in the 9Cr-0.8Si combination. N-Mn needs N controlled lower than 0.01%. Mo-W needs to control Mo content higher than 0.5% to alleviate irradiation hardening. There is a weak synergistic effect in Si-V; when the content is between 0.3% and 0.8% and the V content is between 0.2% and 0.3%, it can assist in optimizing the composition of F/M steel. Through the optimization of multi-element combination, the composition of F/M steel with lower irradiation hardening can be designed.

Molecular dynamics simulations of nanoindentation were conducted to compare the dislocation behavior in a pure V and a TiVTa multi-principal element alloy (MPEA) with [100] and [111] crystal orientations. It is found that the significant resistance to dislocation motion and loop formation in the TiVTa MPEA compared to pure V, attributed to its substantial lattice distortion. While dislocation nucleation was heterogeneous in both materials with similar activation volumes and nucleation stresses (approximately 0.2 G), the dislocation density and plastic zone volume in TiVTa were substantially lower. Under standard indentation conditions, independent dislocation loops readily formed in pure V but were absent in TiVTa. With a larger indenter size and a greater nanoindentation depth, the results demonstrated that forming loops in TiVTa requires significantly higher force, directly linking this effect to the hindrance of dislocation glide by chemical disorder and lattice distortion. This study provides atomic-scale insights into the deformation mechanisms of TiVTa MPEAs, offering guidelines for future alloy design.