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Segregation of rare earth alloying elements are known to segregate to grain boundaries in Mg and suppress grain boundary sliding via strong chemical bonds. Segregation of Mn, however, has recently been found to enhance grain boundary sliding in Mg, thereby boosting its ductility. Taking the Mg (2¯114) twin boundary as an example, we performed a first-principles comparative study on the segregation and chemical bonding of Y, Zn, and Mn at this boundary. We found that both Y-4d and Mn-3d states hybridized with the Mg-3sp states, while Zn–Mg bonding was characterized by charge transfer only. Strong spin-polarization of Mn pushed the up-spin 3d states down, leading to less anisotropic Mn–Mg bonds with more delocalized charge distribution at the twin boundary, and thus promotes grain boundary plasticity, e.g., grain boundary sliding.

Severe plastic deformation and subsequent heat treatments yield nanostructured commercially pure (CP) titanium Grade 4 with average grain size of about 100 nm and exceptional strength. To elucidate the underlying strengthening mechanisms in this nanotitanium (nanoTi), this study uses atom probe tomography (APT) to analyze the atomic structure of grain boundaries and assess impurity segregation. Results reveal the formation of grain boundary segregations, primarily composed of iron (Fe) atoms, reaching concentrations up to 3.3 ± 0.2 at% in localized regions. The average width of these segregation layers is 6.13 ± 0.45 nm. The paper considers a mechanism for forming these segregations and discusses relevant theoretical models describing their contribution to the material’s enhanced strength.

Phosphorus atoms in steels accumulate at grain boundaries via thermal and irradiation effects and induce grain boundary embrittlement, which is experimentally confirmed by an increase in the ductile-brittle transition temperature. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation conditions is essential for preventing embrittlement. To develop a model of grain boundary phosphorus segregation in α-iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (Σ3[1-10](111) and Σ5[100](0-13) grain boundaries) using molecular dynamics simulations with an embedded atom method potential. The results revealed that, in the Σ3 grain boundary, phosphorus atoms migrate three-dimensionally mainly in the form of interstitial atoms, whereas in the Σ5 grain boundary, these atoms migrate one-dimensionally mainly via vacancy-atom exchanges. Moreover, de-trapping of phosphorus atoms and vacancies was investigated.

The subject of hot ductility in C–Mn steels has been the focus of interest for a long time in materials science and engineering. However, the mechanism of loss in hot ductility continues to be unclear. In the present paper, the experimental hot ductility data in C–Mn steels involve: (i) a ductility trough appears at a certain temperature when the sample is held for a certain time at various temperatures after cooling quickly from a higher temperature; (ii) the ductility healing phenomenon which occurs with the duration of holding time; (iii) the ductility deteriorates with the increase of temperature difference between solution treatment temperature and test temperature during a tensile test; (iv) a minimum ductility appears when samples are cooled from a higher temperature to a lower one at a certain cooling rate; and (v) the formation of cavities at grain boundaries during tests. All of these are analyzed and calculated from the perspective of thermally induced nonequilibrium grain-boundary segregation (TNGS). Based on our detailed analyses, the loss in hot ductility of C–Mn steels is ascribed to TNGS of impurities.

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.

The segregation of solute atoms at grain boundaries (GBs) can profoundly impact the structural properties of metallic alloys, and induce effects that range from strengthening to embrittlement. And, though known to be anisotropic, there is a limited understanding of the variation of solute segregation tendencies across the full, multidimensional GB space, which is critically important in polycrystals where much of that space is represented. Here we develop a machine learning framework that can accurately predict the segregation tendency—quantified by the segregation enthalpy spectrum—of solute atoms at GB sites in polycrystals, based solely on the undecorated (pre-segregation) local atomic environment of such sites. We proceed to use the learning framework to scan across the alloy space, and build an extensive database of segregation energy spectra for more than 250 metal-based binary alloys. The resulting machine learning models and segregation database are key to unlocking the full potential of GB segregation as an alloy design tool, and enable the design of microstructures that maximize the useful impacts of segregation. Predicting segregation energies of alloy systems can be challenging even for a single grain boundary. Here the authors propose a machine-learning framework, which maps the local environments on a distribution of segregation energies, to predict segregation energies of alloy elements in polycrystalline materials.

Oxygen solute strengthening is an effective strategy to harden alloys, yet, it often deteriorates the ductility. Ordered oxygen complexes (OOCs), a state between random interstitials and oxides, can simultaneously enhance strength and ductility in high-entropy alloys. However, whether this particular strengthening mechanism holds in other alloys and how these OOCs are tailored remain unclear. Herein, we demonstrate that OOCs can be obtained in bcc (body-centered-cubic) Ti-Zr-Nb medium-entropy alloys via adjusting the content of Nb and oxygen. Decreasing the phase stability enhances the degree of (Ti, Zr)-rich chemical short-range orderings, and then favors formation of OOCs after doping oxygen. Moreover, the number density of OOCs increases with oxygen contents in a given alloy, but adding excessive oxygen (>3.0 at.%) causes grain boundary segregation. Consequently, the tensile yield strength is enhanced by ~75% and ductility is substantially improved by ~164% with addition of 3.0 at.% O in the Ti-30Zr-14Nb MEA. Ordered oxygen complexes (OOCs) endow a unique interstitial strengthening mechanism for simultaneously enhancing strength and ductility in HEAs. Here, the authors demonstrate whether such mechanism can be extended to other alloy systems and how the formation of OOCs is tailored.

As metallic nanostructures shrink towards the size of the electronic mean free path, thermal conductivity decreases due to increased electronic scattering rates. Matthiessen’s rule is commonly applied to assess changes in electron scattering rates, although this rule has not been validated experimentally at typical operating temperatures for most of the electronic systems (e.g., near room temperature). In this study, we experimentally evaluate the validity of Matthiessen’s rule in determining the thermal conductivity of thin metal films by measuring the in-plane thermal conductivity and electronic scattering rates of copper (Cu) films with varying thicknesses (27 nm — 5  µ m), microstructures, and grain boundary segregation. Comparing total electron scattering rates measured with infrared ellipsometry to infrared ultrafast pump-probe measurements, we find that the electron-phonon coupling factor is independent of film thickness, whereas the total electronic scattering rate increases with decreasing film thickness. Our findings provide experimental validation of Matthiessen’s rule for electron transport in thin metal films at room temperature and also introduce an approach to discern critical heat transfer processes in thin metal interconnects, which holds significance for the advancement of future CMOS technology. The authors examine Matthiessen’s rule for determining the thermal conductivity in thin Cu film. They attribute reductions in the thermal conductivity of Cu to electron scattering at boundaries and grain boundary segregation.

The 1 and 10 mol% Gd-doped ceria (1- and 10-GDC) solid solution powders were synthesized by co-precipitation method, then which were doped with 0.5 mol% Fe by the means of solid solution (SS) and preferred grain-boundary segregation (GBS), named as GDC-0.5Fe (SS) and (GBS), respectively. All the synthesized powders only show the CeO2 solid solution phase with grain sizes of 15.8~16.8 nm. Then, the corresponding GDC ceramics before and after Fe-doping were sintered at 800 °C for 1 h. The sole ceria solid solution phase appears in all the sintered samples with grain sizes of 59.8~112 nm. The Fe doping through solid solution always leads to the decrement in the electrical conductivity of both 1- and 10-GDC samples, while that through controlled grain-boundary segregation results in the increment of 10-GDC sample. The ion transference numbers of 1- and 10-GDC-0.5Fe (GBS) samples are all above 0.95 in 300~650 °C.