A machine learning-based framework for mapping hydrogen at the atomic scale.

Hydrogen, the lightest and most abundant element in the universe, plays essential roles in a variety of clean energy technologies and industrial processes. For over a century, it has been known that hydrogen can significantly degrade the mechanical properties of materials, leading to issues like hydrogen embrittlement. A major challenge that has significantly limited scientific advances in this field is that light atoms like hydrogen are difficult to image, even with state-of-the-art microscopic techniques. To address this challenge, here, we introduce Atom-H, a versatile and generalizable machine learning-based framework for imaging hydrogen atoms at the atomic scale. Using a high-resolution electron microscope image as input, Atom-H accurately captures the distribution of hydrogen atoms and local stresses at lattice defects, including dislocations, grain boundaries, cracks, and phase boundaries. This provides atomic-scale insights into hydrogen-governed mechanical behaviors in metallic materials, including pure metals like Ni, Fe, Ti and alloys like FeCr. The proposed framework has an immediate impact on current research into hydrogen embrittlement and is expected to have far-reaching implications for mapping "invisible" atoms in other scientific disciplines.

Grain boundary plasticity initiated by excess volume.

Grain boundaries (GBs) serve not only as strong barriers to dislocation motion, but also as important carriers to accommodate plastic deformation in crystalline solids. During deformation, the inherent excess volume associated with loose atomic packing in GBs brings about a microscopic degree of freedom that can initiate GB plasticity, which is beyond the classic geometric description of GBs. However, identification of this atomistic process has long remained elusive due to its transient nature. Here, we use Au polycrystals to unveil a general and inherent route to initiating GB plasticity via a transient topological transition process triggered by the excess volume. This route underscores the general impact of a microscopic degree of freedom which is governed by a stress-triaxiality-based criterion. Our findings provide a missing perspective for developing a more comprehensive understanding of the role of GBs in plastic deformation.

Controllable Pseudoelasticity in Metallic Nanocrystals by Grain Boundary Engineering.

Materials with pseudoelasticity can recover from large strains exceeding their elastic limits during unloading, making them promising damage-tolerant building blocks for advanced nanodevices. Nevertheless, a practical approach to realize controllable pseudoelastic behavior at nanoscale remains challenging. Here, we proposed a grain boundary (GB) engineering approach to endow metallic nanocrystals with a controllable pseudoelasticity. Both in situ nanomechanical testing and atomistic simulations demonstrate that such controllable pseudoelasticity is governed by the extension and contraction of an inherent stacking fault array at the GB. By precisely tuning GB misorientation and inclination, our simulation results reveal that metallic nanocrystals can exhibit tailored pseudoelastic performance across a broad spectrum of GBs in different face-centered cubic metals. These findings enrich our understanding of the intrinsic pseudoelasticity of GBs and provide a GB engineering approach toward metallic materials with reversible deformability.

Overcoming strength-ductility tradeoff with high pressure thermal treatment.

Conventional material processing approaches often achieve strengthening of materials at the cost of reduced ductility. Here, we show that high-pressure and high-temperature (HPHT) treatment can help overcome the strength-ductility trade-off in structural materials. We report an initially strong-yet-brittle eutectic high entropy alloy simultaneously doubling its strength to 1150 MPa and its tensile ductility to 36% after the HPHT treatment. Such strength-ductility synergy is attributed to the HPHT-induced formation of a hierarchically patterned microstructure with coherent interfaces, which promotes multiple deformation mechanisms, including dislocations, stacking faults, microbands and deformation twins, at multiple length scales. More importantly, the HPHT-induced microstructure helps relieve stress concentration at the interfaces, thereby arresting interfacial cracking commonly observed in traditional eutectic high entropy alloys. These findings suggest a new direction of research in employing HPHT techniques to help develop next generation structural materials.

Constitutive Description of Extra Strengthening in Gradient Nanotwinned Metals.

Gradient nanotwinned (GNT) metals exhibit extra strengthening and work hardening behaviors, which endow them impressive potentials in engineering applications. The increased strength is attributed to the dense interactions between dislocations and boundaries in the grain interiors. However, a constitutive model elucidating the extra strengthening effect is currently lacking. Here, we propose a theoretical framework to describe the mechanical response of GNT metals, especially the unusual extra strengthening behavior. The model captures the deformation mechanisms of GNT metals and coincides well with the reported experiment. The constitutive description developed in this work presents a tool to guide the structural design for developing gradient metallic materials.