Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurate modeling these extensive defects is crucial to elucidate their deformation mechanisms. However, existing machine learning interatomic potentials (MLIPs) often fall short in adequately describing these defects, as their large characteristic scales exceed the computational limits of first-principles calculations. To address this challenge, we present a computational framework combining a defect genome constructed via empirical interatomic potential-guided sampling, with an automated reconstruction technique that enables accurate first-principles modeling of general defects by converting atomic clusters into periodic configurations. The effectiveness of this approach was validated through simulations of nanoindentation, tensile deformation, and fracture in BCC tungsten. This framework enhances the modeling accuracy of extended defects in crystalline materials and provides a robust foundation for advancing MLIP development by leveraging defect genomes strategically.

Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is crucial for enhancing hydrogen transport and storage technologies. However, the vast compositional space and complex chemical environments of MPEAs pose significant challenges. We develop highly accurate machine learning force field and neural network-driven kinetic Monte Carlo simulations to investigate H diffusion in body-centered cubic (BCC) MoNbTaW MPEAs. H diffusion exhibits super-Arrhenius behavior in MPEAs, dominated by the low percentile of the H solution energy spectrum. Robust analytical models are derived via machine learning symbolic regression to predict H diffusivity across general BCC MPEAs. Additionally, it is revealed that chemical short-range order (SRO) generally does not impact H diffusion in MoNbTaW MPEAs, except it enhances diffusion when H-favoring elements are present in low concentrations. These insights not only deepen our understanding of H diffusion dynamics in MPEAs but also guide the strategic development of advanced MPEAs for hydrogen-related applications by manipulating element type, composition, and SRO.

In particle-laden turbulent wall flows, lift forces can influence the near-wall turbulence. This has been observed recently in particle-resolved simulations, which, however, are too expensive to be used in upscaled models. Instead, point-particle simulations have been the method of choice to simulate the dynamics of these flows during the last decades. While this approach is simpler, cheaper and physically sound for small inertial particles in turbulence, some issues remain. In the present work, we address challenges associated with lift force modelling in turbulent wall flows and the impact of lift forces in the near-wall flow. We performed direct numerical simulations of small inertial point particles in turbulent channel flow for fixed Stokes number and mass loading while varying the particle size. Our results show that the particle dynamics in the buffer region, causing the apparent particle-to-fluid slip velocity to vanish, raises major challenges for modelling lift forces accurately. While our results confirm that lift forces have little influence on particle dynamics for sufficiently small particle sizes, for inner-scaled diameters of order one and beyond, lift forces become quite important near the wall. The different particle dynamics under lift forces results in the modulation of streamwise momentum transport in the near-wall region. We analyse this lift-induced turbulence modulation for different lift force models, and the results indicate that realistic models are critical for particle-modelled simulations to correctly predict turbulence modulation by particles in the near-wall region.