Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials.

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

Visualization and validation of twin nucleation and early-stage growth in magnesium.

The abrupt occurrence of twinning when Mg is deformed leads to a highly anisotropic response, making it too unreliable for structural use and too unpredictable for observation. Here, we describe an in-situ transmission electron microscopy experiment on Mg crystals with strategically designed geometries for visualization of a long-proposed but unverified twinning mechanism. Combining with atomistic simulations and topological analysis, we conclude that twin nucleation occurs through a pure-shuffle mechanism that requires prismatic-basal transformations. Also, we verified a crystal geometry dependent twin growth mechanism, that is the early-stage growth associated with instability of plasticity flow, which can be dominated either by slower movement of prismatic-basal boundary steps, or by faster glide-shuffle along the twinning plane. The fundamental understanding of twinning provides a pathway to understand deformation from a scientific standpoint and the microstructure design principles to engineer metals with enhanced behavior from a technological standpoint.

Embracing the Chaos: Alloying Adds Stochasticity to Twin Embryo Growth.

High-throughput atomistic simulations reveal the unique effect of solute atoms on twin variant selection in Mg-Al alloys. Twin embryo growth first undergoes a stochastic incubation stage when embryos choose which twin variant to adopt, and then a deterministic growth stage when embryos expand without changing the selected twin variant. An increase in Al composition promotes the stochastic incubation behavior on the atomic level due to nucleation and pinning of interfacial disconnections. At compositions above a critical value, disconnection pinning results in multiple twin variant selection.

Linear Complexions: Metastable Phase Formation and Coexistence at Dislocations.

The unique three-phase coexistence of metastable B2-FeNi with stable L1_{0}-FeNi and L1_{2}-FeNi_{3} is discovered near edge dislocations in body-centered cubic Fe-Ni alloys using atomistic simulations. Stable nanoscale precipitate arrays, formed along the compression side of dislocation lines and defined as linear complexions, were observed for a wide range of compositions and temperatures. By analyzing the thermodynamics associated with these phase transitions, we are able to explain the metastable phase formation and coexistence, in the process defining new research avenues for theoretical and experimental investigations.

A high-entropy alloy with hierarchical nanoprecipitates and ultrahigh strength.

High-entropy alloys (HEAs) are a class of metallic materials that have revolutionized alloy design. They are known for their high compressive strengths, often greater than 1 GPa; however, the tensile strengths of most reported HEAs are limited. Here, we report a strategy for the design and fabrication of HEAs that can achieve ultrahigh tensile strengths. The proposed strategy involves the introduction of a high density of hierarchical intragranular nanoprecipitates. To establish the validity of this strategy, we designed and fabricated a bulk Fe25Co25Ni25Al10Ti15 HEA to consist of a principal face-centered cubic (fcc) phase containing hierarchical intragranular nanoprecipitates. Our results show that precipitation strengthening, as one of the main strengthening mechanisms, contributes to a tensile yield strength (σ0.2) of ~1.86 GPa and an ultimate tensile strength of ~2.52 GPa at room temperature, which heretofore represents the highest strength reported for an HEA with an appreciable failure strain of ~5.2%.

Forces to pierce cuticle of tarsi and material properties determined by nanoindentation: The Achilles' heel of bed bugs.

The mechanical properties of bed bug (Cimex lectularius L.) tarsi and pretarsi were investigated in order to evaluate their vulnerability to piercing by plant trichomes (sharp microscopic hairs). Nanoindentation was used to measure the force required to insert a sharp probe into the cuticle of these different regions, as well as to determine creep and reduced elastic moduli for the cuticle. Scanning electron microscopy was used to visualize the indents that had been generated by nanoindentation. The force required to insert a cube corner nanoindenter probe into the cuticle was determined for a range of displacements (1 to 9 µm) and strain rates (0.003 to 0.5 s-1). Greater force was required to insert this sharp probe at greater depth or at faster strain rates. A specific region of the pretarsus (membrane with microtrichia) more frequently pierced by trichomes during bed bug locomotion required approximately 20-30% less force, exhibited more creep, and had a lower reduced elastic modulus for the first micron of indentation compared to the other regions; although this pattern was not consistent for greater displacements. These mechanical attributes, which will facilitate the initial stage of puncture in addition to the presence of natural infoldings in the cuticle of this area, may make that area of the pretarsus particularly vulnerable to piercing. This information will help inform development of physical methods for control of insect pests such as bed bugs.

Manipulating the interfacial structure of nanomaterials to achieve a unique combination of strength and ductility.

The control of interfaces in engineered nanostructured materials has met limited success compared with that which has evolved in natural materials, where hierarchical structures with distinct interfacial states are often found. Such interface control could mitigate common limitations of engineering nanomaterials. For example, nanostructured metals exhibit extremely high strength, but this benefit comes at the expense of other important properties like ductility. Here, we report a technique for combining nanostructuring with recent advances capable of tuning interface structure, a complementary materials design strategy that allows for unprecedented property combinations. Copper-based alloys with both grain sizes in the nanometre range and distinct grain boundary structural features are created, using segregating dopants and a processing route that favours the formation of amorphous intergranular films. The mechanical behaviour of these alloys shows that the trade-off between strength and ductility typically observed for metallic materials is successfully avoided here.

Disruption of thermally-stable nanoscale grain structures by strain localization.

Nanocrystalline metals with average grain sizes of only a few nanometers have recently been observed to fail through the formation of shear bands. Here, we investigate this phenomenon in nanocrystalline Ni which has had its grain structure stabilized by doping with W, with a specific focus on understanding how strain localization drives evolution of the nanoscale grain structure. Shear banding was initiated with both microcompression and nanoindentation experiments, followed by site-specific transmission electron microscopy to characterize the microstructure. Grain growth and texture formation were observed inside the shear bands, which had a wide variety of thicknesses. These evolved regions have well-defined edges, which rules out local temperature rise as a possible formation mechanism. No structural evolution was found in areas away from the shear bands, even in locations where significant plastic deformation had occurred, showing that plastic strain alone is not enough to cause evolution. Rather, intense strain localization is needed to induce mechanically-driven grain growth in a thermally-stable nanocrystalline alloy.