Nanocrystalline metals, with a mean grain size of less than 100 nanometres, have greater room-temperature strength than their coarse-grained equivalents, in part owing to a large reduction in grain size. However, this high strength generally comes with substantial losses in other mechanical properties, such as creep resistance, which limits their practical utility; for example, creep rates in nanocrystalline copper are about four orders of magnitude higher than those in typical coarse-grained copper. The degradation of creep resistance in nanocrystalline materials is in part due to an increase in the volume fraction of grain boundaries, which lack long-range crystalline order and lead to processes such as diffusional creep, sliding and rotation. Here we show that nanocrystalline copper-tantalum alloys possess an unprecedented combination of properties: high strength combined with extremely high-temperature creep resistance, while maintaining mechanical and thermal stability. Precursory work on this family of immiscible alloys has previously highlighted their thermo-mechanical stability and strength, which has motivated their study under more extreme conditions, such as creep. We find a steady-state creep rate of less than 10(-6) per second-six to eight orders of magnitude lower than most nanocrystalline metals-at various temperatures between 0.5 and 0.64 times the melting temperature of the matrix (1,356 kelvin) under an applied stress ranging from 0.85 per cent to 1.2 per cent of the shear modulus. The unusual combination of properties in our nanocrystalline alloy is achieved via a processing route that creates distinct nanoclusters of atoms that pin grain boundaries within the alloy. This pinning improves the kinetic stability of the grains by increasing the energy barrier for grain-boundary sliding and rotation and by inhibiting grain coarsening, under extremely long-term creep conditions. Our processing approach should enable the development of microstructurally stable structural alloys with high strength and creep resistance for various high-temperature applications, including in the aerospace, naval, civilian infrastructure and energy sectors.

The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen grain boundaries within. Thus, it is imperative to understand the energetics associated with segregation to design materials with desirable properties. Here, molecular statics simulations were employed to analyze the energetics associated with the segregation of various elements (helium, hydrogen, carbon, phosphorous, and vanadium) to four <100> (5 and 13 GBs) and six <110> (3,9,and11 GBs) symmetric tilt grain boundaries in alpha-Fe. This knowledge is important for designing stable interfaces in harsh environments. Simulation results show that the local atomic arrangements within the GB region and the resulting structural units have a significant influence on the magnitude of binding energies of the impurity (interstitial and substitutional) atoms. This data also suggests that the site-to-site variation of energies within a boundary is substantial. Comparing the binding energies of all ten boundaries shows that the 3(112) boundary possesses a much smaller binding energy for all interstitial and substitutional impurity atoms among the boundaries examined here. Additionally, based on the Rice-Wang model, our total energy calculations show that V has a significant beneficial effect on the Fe grain boundary cohesion, while P has a detrimental effect on grain boundary cohesion, much weaker than H and He. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both interstitial and substitutional impurity atoms. This methodology provides us with a tool to effectively identify the local as well as the global segregation behavior which can influence the GB cohesion.

Material strengthening and embrittlement are controlled by intrinsic interactions between defects, such as grain boundaries (GB), and impurity atoms that alter the observed deformation and failure mechanisms in metals. In this work, we explore the role of atomistic-scale energetics on liquid-metal embrittlement of aluminum (Al) due to gallium (Ga). Ab initio and molecular mechanics were employed to probe the formation/binding energies of vacancies and segregation energies of Ga for <100>, <110> and <111> symmetric tilt grain boundaries (STGBs) in Al. We found that the GB local arrangements and resulting structural units have a significant influence on the magnitude of vacancy binding energies. For example, the mean vacancy binding energy for <100>, <110>, and <111> STGBs at 1 st layer was found to be -0.63 eV, -0.26 eV, and -0.60 eV. However, some GBs exhibited vacancy binding energies closer to bulk values, indicating interfaces with zero sink strength, i.e., these GBs may not provide effective pathways for vacancy diffusion. The results from the present work showed that the GB structure and the associated free volume also play significant roles in Ga segregation and the subsequent embrittlement of Al. The Ga mean segregation energy for <100>, <110> and <111> STGBs at 1 st layer was found to be -0.23 eV, -0.12 eV and -0.24 eV, respectively, suggesting a stronger correlation between the GB structural unit, its free volume, and segregation behavior. Furthermore, as the GB free volume increased, the difference in segregation energies between the 1 st layer and the 0 th layer increased. Thus, the GB character and free volume provide an important key to understanding the degree of anisotropy in various systems. The overall characteristic Ga absorption length scale was found to be about ~10, 8, and 12 layers for <100>, <110>, and <111> STGBs, respectively. Also, a few GBs of different tilt axes with relatively high segregation energies (between 0 and -0.1 eV) at the boundary were also found. This finding provides a new atomistic perspective to the GB engineering of materials with smart GB networks to mitigate or control LME and more general embrittlement phenomena in alloys.

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Fundamentally, material flow stress increases exponentially at deformation rates exceeding, typically, ~103 s−1, resulting in brittle failure. The origin of such behavior derives from the dislocation motion causing non-Arrhenius deformation at higher strain rates due to drag forces from phonon interactions. Here, we discover that this assumption is prevented from manifesting when microstructural length is stabilized at an extremely fine size (nanoscale regime). This divergent strain-rate-insensitive behavior is attributed to a unique microstructure that alters the average dislocation velocity, and distance traveled, preventing/delaying dislocation interaction with phonons until higher strain rates than observed in known systems; thus enabling constant flow-stress response even at extreme conditions. Previously, these extreme loading conditions were unattainable in nanocrystalline materials due to thermal and mechanical instability of their microstructures; thus, these anomalies have never been observed in any other material. Finally, the unique stability leads to high-temperature strength maintained up to 80% of the melting point (~1356 K).

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