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We review some of the factors that influence the hardness of polycrystalline materials with grain sizes less than 1 µm. The fundamental physical mechanisms that govern the hardness of nanocrystalline materials are discussed. The recently proposed dislocation curvature model for grain size-dependent strengthening and the 60-year-old Hall–Petch relationship are compared. For grains less than 30 nm in size, there is evidence for a transition from dislocation-based plasticity to grain boundary sliding, rotation, or diffusion as the main mechanism responsible for hardness. The evidence surrounding the inverse Hall–Petch phenomenon is found to be inconclusive due to processing artefacts, grain growth effects, and errors associated with the conversion of hardness to yield strength in nanocrystalline materials.

In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here, we use a machine learning technique to establish a connection between local structure and dynamics of these materials. Following previous work on bulk glassy materials, we define a purely structural quantity (softness) that captures the propensity of an atom to rearrange. This approach correctly identifies crystalline regions, stacking faults, and twin boundaries as having low likelihood of atomic rearrangements while finding a large variability within high-energy grain boundaries. As has been found in glasses, the probability that atoms of a given softness will rearrange is nearly Arrhenius. This indicates a well-defined energy barrier as well as a well-defined prefactor for the Arrhenius form for atoms of a given softness. The decrease in the prefactor for low-softness atoms indicates that variations in entropy exhibit a dominant influence on the atomic dynamics in grain boundaries.

The improvement of non-oxide ceramic plasticity while maintaining the high-temperature strength is a great challenge through the classical strategy, which generally includes decreasing grain size to several nanometers or adding ductile binder phase. Here, we report that the plasticity of fully dense boron carbide (B 4 C) is greatly enhanced due to the boundary non-stoichiometry induced by high-pressure sintering technology. The effect decreases the plastic deformation temperature of B 4 C by 200 °C compared to that of conventionally-sintered specimens. Promoted grain boundary diffusion is found to enhance grain boundary sliding, which dominate the lower-temperature plasticity. In addition, the as-produced specimen maintains extraordinary strength before the occurrence of plasticity. The study provides an efficient strategy by boundary chemical change to facilitate the plasticity of ceramic materials. Improving plasticity in non-oxide ceramics while maintaining their high-temperature strength is challenging. Here, the authors report an enhancement of plasticity in B 4 C owing to the boundary non-stoichiometry. The results show excellent strength maintenance before the onset of plasticity.

The mechanical properties of olivine-rich rocks are key to determining the mechanical coupling between Earth’s lithosphere and asthenosphere. In crystalline materials, the motion of crystal defects is fundamental to plastic flow 1 – 4 . However, because the main constituent of olivine-rich rocks does not have enough slip systems, additional deformation mechanisms are needed to satisfy strain conditions. Experimental studies have suggested a non-Newtonian, grain-size-sensitive mechanism in olivine involving grain-boundary sliding 5 , 6 . However, very few microstructural investigations have been conducted on grain-boundary sliding, and there is no consensus on whether a single or multiple physical mechanisms are at play. Most importantly, there are no theoretical frameworks for incorporating the mechanics of grain boundaries in polycrystalline plasticity models. Here we identify a mechanism for deformation at grain boundaries in olivine-rich rocks. We show that, in forsterite, amorphization takes place at grain boundaries under stress and that the onset of ductility of olivine-rich rocks is due to the activation of grain-boundary mobility in these amorphous layers. This mechanism could trigger plastic processes in the deep Earth, where high-stress conditions are encountered (for example, at the brittle–plastic transition). Our proposed mechanism is especially relevant at the lithosphere–asthenosphere boundary, where olivine reaches the glass transition temperature, triggering a decrease in its viscosity and thus promoting grain-boundary sliding. Amorphization at grain boundaries in olivine-rich rocks under stress and consequent grain-boundary sliding could explain the decrease in viscosity between the lithosphere and the asthenosphere.

Recently, significant progress in the field of grain boundary segregation was achieved, for example, in better understanding and modeling the stabilization of nanocrystalline structures by grain boundary segregation, searching for more advanced approaches to theoretical calculation of segregation energies and development of the complexion approach. Nevertheless, with each progress, new important questions appear which need to be solved. Here, we focus on two basic questions appearing recently: How can be the experimental results on the grain boundary segregation compared reliably to their theoretical counterparts? Is the preferred segregation site of a solute in the grain boundary core substitutional or interstitial? We also show that the entropy of grain boundary segregation is a very important quantity which cannot be neglected in thermodynamic considerations as it plays a crucial role, for example, in prediction of thermodynamic characteristics of grain boundary segregation and in the preference of the segregation site at the boundary.

For understanding the improvement of intergranular stress corrosion cracking (IGSCC) propagation in grain boundary engineering (GBE)-processed metals exposed to a simulated pressurized water reactor (PWR) environment, characteristics of the grain boundary network of 316L stainless steel before and after GBE were investigated and compared, including proportions both in length and in number of ∑3n boundaries, sizes, and topology of grain clusters (or twin-related domains), and connectivity of random boundaries. The term through-view random boundary path (TRBP) was proposed to evaluate the random boundary connectivity. A TRBP is a chain of end-to-end connected crack-susceptible boundaries that passes through the entire mapped microstructure. The work provides the following key findings: (I) the length fraction of ∑3n boundaries was increased to approximately 75% after GBE, but the number fraction was only approximately 50%; (II) a connected non-twin boundary network still existed in the GBE sample due to the formation of grain clusters; (III) the GBE sample exhibited a higher resistance to IGSCC; and (IV) as the twin boundary fraction increased, the number of TRBPs decreased and the normalized length of the minimum TRBP increased monotonically, leading to a higher resistance to IGSCC.

Interstitial oxygen embrittles titanium, particularly at cryogenic temperatures, which necessitates a stringent control of oxygen content in fabricating titanium and its alloys. Here, we propose a structural strategy, via grain refinement, to alleviate this problem. Compared to a coarse-grained counterpart that is extremely brittle at 77 K, the uniform elongation of an ultrafine-grained (UFG) microstructure (grain size ~ 2.0 µm) in Ti-0.3wt.%O is successfully increased by an order of magnitude, maintaining an ultrahigh yield strength inherent to the UFG microstructure. This unique strength-ductility synergy in UFG Ti-0.3wt.%O is achieved via the combined effects of diluted grain boundary segregation of oxygen that helps to improve the grain boundary cohesive energy and enhanced dislocation activities that contribute to the excellent strain hardening ability. The present strategy will not only boost the potential applications of high strength Ti-O alloys at low temperatures, but can also be applied to other alloy systems, where interstitial solution hardening results into an undesirable loss of ductility. Oxygen has long been considered as a detrimental impurity in pure titanium since it can severely deteriorate the ductility. Here, the authors propose a simple, yet effective strategy via grain refinement to solve this long-standing issue, while preserving its potential hardening effect.

Grain boundary hardening and precipitation hardening are important mechanisms for enhancing the strength of metals. Here, we show that these two effects can be amplified simultaneously in nanocrystalline compositionally complex alloys (CCAs), leading to near-theoretical strength and large deformability. We develop a model nanograined (TiZrNbHf) 98 Ni 2 alloy via thermodynamic design. The Ni solutes, which has a large negative mixing enthalpy and different electronegativity to Ti, Zr, Nb and Hf, not only produce Ni-enriched local chemical inhomogeneities in the nanograins, but also segregate to grain boundaries. The resultant alloy achieves a 2.5 GPa yield strength, together with work hardening capability and large homogeneous deformability to 65% compressive strain. The local chemical inhomogeneities impede dislocation propagation and encourage dislocation multiplication to promote strain hardening. Meanwhile, Ni segregates to grain boundaries and enhances cohesion, suppressing the grain growth and grain boundary cracking found while deforming the reference TiZrNbHf alloy. Our alloy design strategy thus opens an avenue, via solute decoration at grain boundaries combined with local chemical inhomogeneities inside the grains, towards ultrahigh strength and large plasticity in nanostructured alloys. Grain boundary hardening and precipitation hardening are important mechanisms for enhancing the strength of metals. Here, these two effects are amplified simultaneously, by adding a suitable alloying element, leading to near-theoretical strength.

Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in a classical molecular dynamics code with in-plane grain boundary translations and an atom deletion criterion. The following dataset (NIST repository, http://hdl.handle.net/11256/358 ) contains atomic coordinates for minimum energy grain boundaries in three-dimensional periodic simulation cells, facilitating their use in future simulations. This grain boundary dataset is used to show the relative transferability of grain boundary structures from one face-centered cubic system to another; in general, there is good agreement in terms of grain boundary energies ( R 2  > 0.99). Some potential applications and uses of this tilt grain boundary dataset in nanomechanics and materials science are discussed.

Conventional models for grain growth are based on the assumption that grain boundary (GB) velocity is proportional to GB mean curvature. We demonstrate via a series of molecular dynamics (MD) simulations that such a model is inadequate and that many physical phenomena occur during grain boundary migration for which this simple model is silent. We present a series of MD simulations designed to unravel GB migration phenomena and set it in a GB migration context that accounts for competing migration mechanisms, elasticity, temperature, and grain boundary crystallography. The resultant formulation is quantitative and validated through a series of atomistic simulations. The implications of this model for microstructural evolution is described. We show that consideration of GB migration mechanisms invites considerable complexity even under ideal conditions. However, that complexity also grants these systems enormous flexibility, and that flexibility is key to the decades-long success of conventional grain growth theories. Conventional grain growth models assume the velocity of a grain boundary is proportional to its curvature but cannot account for the many deviations observed experimentally. Here, the authors present a model that connects grain growth directly to the disconnection mechanism of grain boundary migration and can account for these deviations.