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Endowing low fatigue for elastocaloric effect by refined hierarchical microcomposite in additive manufactured NiTiCuCo alloy
Abstract NiTiCu-based shape memory alloys have been considered as ideal materials for solid-state refrigeration due to their superb cycling stability for elastocaloric effect. However, the embrittlement and deterioration caused by secondary phase and coarse grains restrict their applications, and it is still challenging since the geometric components are required. Here, bulk NiTiCuCo parts with excellent forming quality were fabricated by laser powder bed fusion (LPBF) technique. The as-fabricated alloy exhibits refined three-phases hierarchical microcomposite formed based on the rapid cooling mode of LPBF, composed of intricate dendritic Ti 2 Ni–NiTi composite and nano Ti 2 Cu embedded inside the NiTi-matrix. This configuration endows far superior elastocaloric stability compared to the as-cast counterpart. The low fatigue stems from the strong elastic coupling between the interphases with reversible martensite transformation, revealed byin-situsynchrotron high-energy x-ray diffraction. The fabrication of NiTiCuCo alloy via LPBF fills the bill of complex geometric structures for elastocaloric NiTiCu alloys. The understanding of interphase micro-coupling could provide the guide for designing LPBF fabricated shape memory-based composites, enabling their applications for special demands on other functionalities.
Invited Review Paper in Commemoration of Over 50 Years of Oxidation of Metals: Addressing the Role of Water Vapor on Long-Term Stainless Steel Oxidation Behavior
In the past 20 years, it has become clear that the long-term exposure of chromia-forming austenitic stainless steels to air containing ~ 10 vol% water vapor at 650–800 °C significantly increases the Cr consumption rate compared to laboratory air. However, a similar acceleration does not occur in 100% steam because O 2 is not available to form volatile CrO 2 (OH) 2 . As the research has shown, this accelerated Cr loss is particularly important for thin-walled components like gas turbine recuperators. Typically, conventional austenitic stainless steels exhibit accelerated attack (i.e., rapid formation of Fe-rich oxide nodules), while higher alloyed steels resist this type of degradation until the alloy surface becomes Cr depleted. The development of strategies and solutions for this issue are reviewed. Model Fe–Cr–Ni alloys have been used to study composition effects on this behavior. For example, increasing the Mn content up to ~ 4 wt% was not beneficial, but increasing the Ni content improved oxidation resistance in this environment. However, at 650–700 °C even highly alloyed steels showed surface Cr depletion at alloy grain boundaries resulting in Fe-rich oxide nodule formation. The path forward for this issue will require more refined mechanistic understanding and increased used of modeling to develop better application-specific lifetime models to identify the most cost-effective alloy solutions.
Copper carbon composite wire with a uniform carbon dispersion made by friction extrusion
Copper-carbon composites are a group of materials with excellent mechanical, electrical, thermal, and tribological properties. However, bulk size copper-carbon composites made by the traditional manufacturing processes, like rolling or extrusion, fall short of reaching some of these properties predicted by theory or demonstrated only by samples at centimeter scale or smaller. The two main challenges to the successful scaling-up are: 1) to uniformly disperse carbon in the metal matrix; 2) to avoid degradation due to oxidation or reaction from overheating. In this work, we first demonstrate friction extrusion as a new method to make bulk-size void-free copper-carbon composite wires with homogenized carbon dispersion. Three different carbon varieties, graphite powder, graphene nanopowder, and carbon nanotubes, were added to the copper matrix with the concentration ranging from 0.5 wt% to 15 wt%. Special tooling, processing parameters, and procedures were developed, especially for high carbon content samples. Ten-fold reductions of both copper grain size and carbon particle size were achieved and attributed to the high shear deformation. Energy dispersive X-ray spectrometry indicates the carbon powder was refined to a sub-micron level and uniformly dispersed in the copper matrix. Compared with that of pure copper, the thermal capacity of the composite wire increases by 30 % while density reduces by 29 %.
Design of Silicide-Strengthened Nb–Si–Cr–(Mo) alloys for additive manufacturing
Three high–intermetallic volume Nb–Si–Cr–(Mo) alloys were designed using CALPHAD modeling with the goal of identifying high–specific strength, oxidation-resistant alloys that can be additively manufactured using powder bed fusion. The silicides Nb 5 Si 3 and Nb 9 Si 2 Cr3 were targeted as the primary strengthening phases, and the addition of Cr promoted the NbCr 2 phase. These alloys were cast and surface-processed with electron beam welding at different speeds to simulate additive manufacturing, and the phases and microstructures of both cast and welded regions were characterized. The weld processing was found to produce fine-grained microstructures in each alloy with fine-scale intermetallics uniformly distributed among a body-centered cubic Nb matrix. Microstructural refinement and hardness were found to increase with weld velocity; one alloy reached its highest hardness of approximately 16 GPa before the brittleness at higher velocities became detrimental. One alloy was found to be qualitatively the least brittle while also attaining a hardness of 13 GPa and was therefore identified as a good candidate for additive manufacturing.
Energy Exascale Earth System Model v2.0
First release of version 2 of the Energy Exascale Earth System Model. The atmosphere component remains EAM. Major changes since version 1 include: all column-physics parameterizations are computed on a separate grid that has approximately half the number of points of the dynamics grid, a new nonhydrostatic dynamical core (running in hydrostatic mode) with semi-Lagrangian tracer transport, CLUBB updated from v1 to v2, a new convective trigger (dCAPE/ULL) based on the dynamic Convective Available Potential Energy (CAPE) (dCAPE) and the Unrestricted Launch Level (ULL) concepts is used in ZM. minimum cloud droplet number changed, gravity wave drag energy conservation fixed and new tunings used, dust emission size distribution changed to emit more coarse dust particles The land component is still ELM. Major changes since version 1 include: using SNICAR-AD for radiation in snow to match the sea-ice model and fixing bugs in snow compaction and water state calculation. The ocean component remains MPAS-ocean. Major change since version 1 include: Redi isopycnal mixing has been updated, tested, and tuned in combination with the Gent-McWilliams parameterization, a sign error was fixed in the 3rd-order flux routines, the mesh used in low-resolution coupled cases was modified and the time steps adjusted, new regionally refined meshes were created, one focused on North America and another on the Southern Ocean, including ice shelf cavities. The sea-ice component remains MPAS-seaice. Major changes since version 1 include: A new heat- and freshwater-conserving coupling of frazil ice, turning off of SSH filtering, addition of SNICAR-AD and snow grain aging. The land-ice component remains MPAS-Albany-landIce (MALI) and is a static ice sheet. There is more out-of-the-box support for cryosphere configurations including the new regionally refined configuration around Antarctica with ice shelf cavities. The river model is MOSART. The half-degree river mesh was redone so it no longer treats Black and Caspian seas as ocean. The coupler remains cpl7/MCT. Major changes since version 1 include handling of ice shelf melt fluxes (heat / freshwater exchange with the ocean), and data icebergs. All components allow regional refinement of their meshes and two separate example of refinement, one in and around North America and one around Antarctica and the Southern Ocean, are provided.
TEM Approaches for Microstructure-Informed Prediction of Mechanical Properties in Structural Alloys
Predicting the mechanical performance of structural alloys from their evolving microstructure remains a major challenge in materials science, particularly for nuclear structural materials, where irradiation-induced defects span multiple types and length scales and interact through complex mechanisms. The dispersed barrier hardening (DBH) [1] and Friedel–Kroupa–Hirsch (FKH) [2,3] models have been widely used to evaluate the hardening contributions of individual obstacles and to estimate tensile strength from quantified microstructures; however, when multiple size-dependent obstacles coexist and evolve, predicting temperature-dependent tensile strength becomes significantly more complex, and a fully consistent hardening model is still lacking. Transmission electron microscopy (TEM) plays a central role in refining hardening models and enabling predictive assessments of tensile strength evolution by providing quantitative characterization of dislocations, irradiation-induced defects (e.g., dislocation loops and cavities), precipitates, and grain structure (Fig. 1.). These experimentally measured defect densities are incorporated into physically based hardening models with size- and shape- dependent obstacle strengths [4], using root-sum-square superposition for obstacles of comparable strength and linear superposition for dissimilar ones [5]. In addition, recent advances in TEM [6-8], including high-resolution imaging, 4D-STEM strain mapping, EDS/EELS elemental analysis, and flash-polishing-based TEM specimen preparation and extraction-replica methods (Fig. 2), further improve the accuracy of microstructural quantification. By comparison with prior studies as well as our own results, we show that when TEM-derived microstructural information is carefully integrated with physically grounded hardening models, yield strength (or irradiation-induced hardening) measured at room temperature can be predicted with good quantitative agreement across multiple alloy classes. In-situ TEM combined with high-temperature mechanical testing represents an important next step for refining hardening models by directly probing dislocation–obstacle interactions across varying irradiation doses and temperatures [9]. Because the barrier strength factor (α) depends on both temperature and obstacle size, it should not be treated as a constant fitting parameter; rather, it must be explicitly evaluated to achieve physically meaningful predictions of mechanical behaviour at operating temperatures. This presentation therefore discusses why all strengthening contributions (e.g., Peierls stress, solid-solution strengthening, voids, bubbles, dislocation loops, dislocation lines, and grain boundaries) must be considered collectively, why appropriate superposition methods are essential when obstacles possess different barrier strength factors, how hardness measurements can be meaningfully related to tensile properties, and how TEM-derived microstructural information can be systematically incorporated into hardening models. More broadly, it outlines a pathway toward microstructure-informed prediction of mechanical properties and supports the goal of establishing science-based tools for evaluating structural materials in extreme environments [10].
Structural, magnetic, optical, dielectric and electronic properties of R 2 NiIrO 6 (R = Pr and Nd): A comprehensive experimental and theoretical investigation
Double perovskites are highly promising materials capable of exhibiting a wide variety of phenomena. In this work, we perform a comprehensive experimental and theoretical study of polycrystalline R 2 NiIrO 6 (R = Pr and Nd) compounds. Both compounds were synthesised using the solid-state reaction method. Rietveld refinement confirmed a monoclinic structure with the P2 1 /n space group for both compounds. The scanning electron images showed the average grain sizes of 0.55 μm for R = Pr and 0.46 μm for R = Nd. Fourier transform infrared ra- diation spectra of the two compounds presented two intense bands at 470 cm -1 and 540 cm -1 . The optical measurements revealed that the band gaps of the compounds were in the visible absorption range. The field- cooled magnetisation - field hysteresis measurements indicated exchange bias properties in the synthesised compounds at low temperatures. Both temperature and frequency variation of dielectric constant and loss tangent measurements were conducted. The frequency-dependent ac conductivity measurements indicated that the conductivity increases with the increase of frequency as well as temperature. The Nd 2 NiIrO 6 compound showed lower ac conductivities compared to its isostructural Pr 2 NiIrO 6 compound. The atomic and electronic structures of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 were explored using the spin-polarised calculations performed within the DFT+U method. Our results suggested that the inclusion of on-site correlations and repulsions for the d-states of atoms was necessary in order to obtain finite band gaps of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 systems.
Using Multigrain Crystallography to Explore the Microstructural Evolution of the α-Olivine to γ-Ringwoodite Transformation and ε-Mg2SiO4 at High Pressure and Temperature
The introduction of multigrain crystallography (MGC) applied in a laser-heated diamond anvil cell (LH-DAC) using synchrotron X-rays has provided a new path to investigate the microstructural evolution of materials at extreme conditions, allowing for simultaneous investigations of phase identification, strain state determination, and orientation relations across phase transitions in a single experiment. Here, we applied this method to a sample of San Carlos olivine beginning at ambient conditions and through the α-olivine → γ-ringwoodite phase transition. At ambient temperatures, by measuring the evolution of individual Bragg reflections, olivine shows profuse angular streaking consistent with the onset of yielding at a measured stress of ~1.5 GPa, considerably lower than previously reported, which may have implications for mantle evolution. Furthermore, γ-ringwoodite phase was found to nucleate as micron to sub-micron grains imbedded with small amounts of a secondary phase at 15 GPa and 1000 °C. Using MGC, we were able to extract and refine individual crystallites of the secondary unknown phase where it was found to have a structure consistent with the ε-phase previously described in chondritic meteorites.
Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling
Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.
Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.
The onset of alloying in Cu-Ni powders under high-shear consolidation
Friction consolidation (FC) is a solid phase processing methodology that densifies a material through high-shear deformation and pressure at elevated temperature. The method has garnered interest in the scientific community because of its ability to produce extremely refined and homogeneous microstructures, off-axis texture development, and improved material properties. This manuscript presents an investigation of Cu and Ni material mixing via evaluation of morphological evolution, grain boundary characterization, and compositional analysis to provide insights on the operational alloying mechanisms occurring under high shear and elevated temperature. Using correlative microscopy techniques, we show alloying progresses via a combination of grain boundary diffusion and interfacial roughening at heterophane boundaries. Evidence supporting Cu infiltration along Ni-Ni grain boundaries along with asymmetric diffusion of Cu into Ni grains is highlighted. The resultant, consolidated microstructure was produced directly from a powder compact in ~30 s and exhibited a submicron, equiaxed grain size.
Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses
The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.
Thermo-mechanical behavior of hypoeutectic Ni-Y-Zr alloys
Microstructure refinement and optimized alloying can improve metallic alloy performance: stable nanocrystalline (NC) alloys with immiscible second phases, e.g., Cu-Ta, are stronger than unstable NC alloys and their coarse-grained (CG) counterparts, but higher melting point matrices are needed. Hypoeutectic, CG Ni-Y-Zr alloys were produced via arc-melting to explore their potential as high-performance materials. Microstructures were studied to determine phases present, local composition and length scales, while heat treatments allowed investigating microstructural stability. Alloys had a stable, hierarchical microstructure with ~250 nm ultrafine eutectic, ~10 µm dendritic arm spacing and ~1 mm grain size. Hardness and uniaxial compression tests revealed that mechanical properties of Ni-0.5Y-1.8Zr (in wt%) were comparable to Inconel 617 despite the small alloying additions, due to its hierarchical microstructure. Here, uniaxial compression at 600 °C showed that ternary alloys outperformed Ni-Zr and Ni-Y binary alloys in flow stress and hardening rates, which indicates that the Ni 17 Y 2 phase was an effective reinforcement for the eutectic, which supplemented the matrix hardening due to increased solubility of Zr. Results suggest that ternary Ni-Y-Zr alloys hold significant promise for high temperature applications.
Additive friction stir deposition of SS316: Effect of process parameters on microstructure evolution
Solid state nature of additive friction stir deposition (AFSD) additive manufacturing process is very advantageous in terms of defect formation and microstructural refinement in the material. Current study presents the process optimization, microstructural evolution and kinetics of recrystallization for AFSD deposited low stacking fault energy material - SS316. As deposited microstructure shows equiaxed ultra fine grains with an average grain size of ~5.0 ± 0.5 μm. Shear deformation at high temperature during processing leads to the operation of restoration mechanisms. Observation of necklace type microstructure in the as deposited SS316 is attributed to discontinuous dynamic recrystallization during processing. Recrystallization kinetics of the AFSD SS316 is characterized using Johnson-Mehl-Avarami-Kolmogorov (JMAK) model. Deformation – thermal cycling during AFSD process resulted in inconsistent recrystallization kinetics. Variation in strain, strain rate and temperature during processing with processing parameters result in varying microstructure and tool wear. Further, high strength-ductility combination and sustained work hardening in as deposited SS316 appear to arise from transformation and twinning during deformation, leading to the formation of hierarchical twins and martensitic phase after deformation.
Effects of transition metals on the evolution of polymer-derived SiOC ceramics
This work focuses on catalytic graphitization from different metals, iron (Fe), cobalt (Co), and nickel (Ni), for inducing carbon growth in silicon oxycarbides (SiOCs) during the pyrolysis. Fe, Co, and Ni-modified SiOCs were synthesized by pyrolysis to 900, 1100, and 1300 °C respectively in Ar. The transition metals induced the formation of the corresponding metal silicides, β-SiC, and graphitic carbon with the catalytic activity in the order of Fe > Co > Ni, in agreement with the activation energy calculation based on the carbon types and amounts. Lateral growth of turbostratic carbon followed a 2D grain growth process and its point-like defect density decreased based on the catalytic order of the transition metals, with SiOC/Fe having the lowest defect density. Quantitative analysis of the XPS results with Rietveld refinement illustrated that the phase separation of SiOC is more dominant than local carbothermal reduction between SiO 2 and C in the SiOC/M (M = Ni, Co, or Fe) systems. Understanding the catalytic graphitization effect of Ni, Co, and Fe on polymer derived ceramics offers new strategies in increasing high-temperature phase amounts and thus creating novel materials for heterogeneous catalysis, magnetic, and other applications.
Material flow behavior and microstructural refinement of AA6061 alloy during friction extrusion
In this work we used friction extrusion (FE), a solid phase processing technique, to produce dense, fully consolidated 5?mm rods of aluminum alloy 6061 (AA6061). The combination of large shear stresses and high temperatures at the tool-billet interface during extrusion produced equiaxed, dynamically recrystallized grains and finely distributed precipitates. Texture and microstructure evolution during extrusion was investigated in detail using scanning electron microscopy, electron backscatter diffraction, and transmission electron microscopy. Smoothed particle hydrodynamics simulation was performed to study complex material flow during extrusion. Simulation results suggest spiral material flow during extrusion which corroborated experimental results. Advantages of friction extruded microstructure over conventionally extruded counterparts are also explored using flash annealing for solution treatment followed by artificial aging. Mechanical properties of the as-friction extruded, and the artificially aged specimens were evaluated using tensile testing and compared with conventional extruded material properties.
Scrambling and quantum chaos indicators from long-time properties of operator distributions
Scrambling is a key concept in the analysis of nonequilibrium properties of quantum many-body systems. Most studies focus on its characterization via out-of-time-ordered correlation (OTOC) functions, particularly through the early-time decay of the OTOC. However, scrambling is a complex process which involves operator spreading and operator entanglement, and a full characterization requires one to access more refined information on the operator dynamics at several timescales. In this work we analyze operator scrambling by expanding the target operator in a complete basis and studying the structure of the expansion coefficients treated as a coarse-grained probability distribution in the space of operators. Here we study different features of this distribution, such as its mean, variance, and participation ratio, for the Ising model with longitudinal and transverse fields, kicked collective spin models, and random circuit models. We show that the long-time properties of the operator distribution display common features across these cases and discuss how these properties can be used as a proxy for the onset of quantum chaos. Finally, we discuss the connection with OTOCs and analyze the cost of probing the operator distribution experimentally using these correlation functions.