Atomistic and machine learning studies of solute segregation in metastable grain boundaries.

The interaction of alloying elements with grain boundaries (GBs) influences many phenomena, such as microstructural evolution and transport. While GB solute segregation has been the subject of active research in recent years, most studies focus on ground-state GB structures, i.e., lowest energy GBs. The impact of GB metastability on solute segregation remains poorly understood. Herein, we leverage atomistic simulations to generate metastable structures for a series of [001] and [110] symmetric tilt GBs in a model Al-Mg system and quantify Mg segregation to individual sites within these boundaries. Our results show large variations in the atomic Voronoi volume due to GB metastability, which are found to influence the segregation energy. The atomistic data are then used to train a Gaussian Process machine learning model, which provides a probabilistic description of the GB segregation energy in terms of the local atomic environment. In broad terms, our approach extends existing GB segregation models by accounting for variability due to GB metastability, where the segregation energy is treated as a distribution rather than a single-valued quantity.

Grain Boundary Solute Drag Model in Regular Solution Alloys.

We present a grain boundary (GB) solute drag model in regular solution alloys. The model accounts for solute-solute interactions in both the bulk and GBs and captures effects such as monolayer, multilayer, and asymmetrical segregation. Our analysis shows that deviations from ideal solution thermodynamics play a paramount role, in which solute drag is shown to scale with solute-solute interaction parameters. Further, it is found that the asymmetry in GB segregation introduces an additional component to solute drag. A universal solute drag-GB velocity relation is proposed and used to explain recent experimental observations of sluggish grain growth in a wide range of engineering alloys.

Tensile deformation behavior of twist grain boundaries in CoCrFeMnNi high entropy alloy bicrystals.

High entropy alloys (HEA) are a class of materials that consist of multiple elemental species in similar concentrations. The use of elements in far from dilute concentrations introduces a multi-dimensional composition design space by which the properties of metallic systems can be tailored. While the mechanical behavior of HEAs has been the subject of active research recently, the role of grain boundaries (GBs) in their deformation behavior remains poorly understood. Motivated by recent experiments on HEAs demonstrating that GBs act as nucleation sites for deformation twins, herein, we leverage atomistic simulations to construct a series of equiatomic CoCrFeMnNi HEA bicrystals with [Formula: see text] and [Formula: see text] symmetric twist GBs and examine their tensile behavior and underlying deformation mechanisms at 77 K. Simulation results reveal that plastic deformation proceeds by the nucleation of partial dislocations from GBs, which then grow with further loading by bowing into the bulk crystals leaving behind stacking faults. Variations in the nucleation stress exist as function of GB character, defined in this work by the twist angle. Our results provide future avenues to explore GBs as a microstructure design tool to develop HEAs with tailored properties.

The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt-Au.

Nanocrystalline (NC) metals suffer from an intrinsic thermal instability; their crystalline grains undergo rapid coarsening during processing treatments or under service conditions. Grain boundary (GB) solute segregation has been proposed to mitigate grain growth and thermally stabilize the grain structures of NC metals. However, the role of GB character in solute segregation and thermal stability of NC metals remains poorly understood. Herein, we employ high resolution microscopy techniques, atomistic simulations, and theoretical analysis to investigate and characterize the impact of GB character on segregation behavior and thermal stability in a model NC Pt-Au alloy. High resolution electron microscopy along with X-ray energy dispersive spectroscopy and automated crystallographic orientation mapping is used to obtain spatially correlated Pt crystal orientation, GB misorientation, and Au solute concentration data. Atomistic simulations of polycrystalline Pt-Au systems are used to reveal the plethora of GB segregation profiles as a function of GB misorientation and the corresponding impact on grain growth processes. With the aid of theoretical models of interface segregation, the experimental data for GB concentration profiles are used to extract GB segregation energies, which are then used to elucidate the impact of GB character on solute drag effects. Our results highlight the paramount role of GB character in solute segregation behavior. In broad terms, our approach provides future avenues to employ GB segregation as a microstructure design strategy to develop NC metallic alloys with tailored microstructures.

Continuum modeling of bulk metallic glasses and composites.

At low temperatures, monolithic bulk metallic glasses (BMGs) exhibit high strength and large elasticity limits. On the other hand, BMGs lack overall ductility due to highly localized deformation mechanisms. Recent experimental findings suggest that the problem of catastrophic failure by shear band propagation in BMGs can be mitigated by tailoring microstructural features at different length scales to promote more homogeneous plastic deformation. Herein, based on a continuum approach, we present a quantitative analysis of the effects of microstructure on the deformation behavior of monolithic BMGs and BMG composites. In particular, simulations highlight the importance of short-ranged structural correlations on ductility in monolithic BMGs and demonstrate that particle size controls the ductility of BMG composites. In broader terms, our results provide new avenues for further improvements to the mechanical properties of BMGs.