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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2

Gradient nanostructuring via compositional means

Nanocrystalline metals are inherently unstable against thermal and mechanical stimuli, commonly resulting in significant grain growth. Also, while these metals exhibit substantial Hall-Petch strengthening, they tend to suffer from low ductility and fracture toughness. With regard to the grain growth problem, alloying elements have been employed to stabilize the microstructure through kinetic and/or thermodynamic mechanisms. And to address the ductility challenge, spatially-graded grain size distributions have been developed to facilitate heterogeneous deformation modes: high-strength at the surface and plastic deformation in the bulk. In the present work, we combine these two strategies and present a new methodology for the fabrication of gradient nanostructured metals via compositional means. Here, we have demonstrated that annealing a compositionally stepwise Pt-Au film with a homogenous microstructure results in a film with a spatial microstructural gradient, exhibiting grains which can be twice as wide in the bulk compared to the outer surfaces. Additionally, phase-field modeling was employed for the comparison with experimental results and for further investigation of the competing mechanisms of Au diffusion and thermally induced grain growth. This fabrication method offers an alternative approach for developing the next generation of microstructurally stable gradient nanostructured films.

36 MATERIALS SCIENCE↗

The Effect of Grain Boundary Facet Junctions on Segregation and Embrittlement

Junctions are discontinuities in flat grain boundaries that arise in all polycrystalline materials and are thought to play important roles in the response of a grain boundary network to thermal and mechanical loads. A key open question concerns the mechanisms by which solute segregation to junctions impacts properties of the grain boundary. Here, in this work, we investigate the influence of grain boundary facet junctions on solute embrittlement, and we present an analytical model that uses the hydrostatic stress field contributed by dislocations at multiple junctions to describe these effects. Specifically, we study junctions between {112} facets of various lengths in Au $\langle111\rangle$ Σ3 tilt grain boundaries. Copper and silver solutes are employed to determine if the effect of junctions on solute segregation and embrittlement is dependent on size relative to the host. Combined, atomistic simulation data and the analytical model show that Cu and Ag have opposite segregation responses to junctions due to the sign of the hydrostatic stress field induced by junctions. However, a positive shift in the embrittling potency is computed near junctions regardless of solute type or the stress state of the segregation site. Hence, for the conditions studied, junctions consistently shift the energetic landscape towards embrittlement.

36 MATERIALS SCIENCE↗

On the distribution of stacking faults at dissociated medium-angle grain boundaries: Crystallographic geometry and metastability

Grain boundaries in FCC metals with low stacking-fault energy can form in dissociated configurations of stacking faults. Perhaps the most studied example is 9R stacking at boundaries near Σ3{112}, where the distribution of stacking faults is related to the emission of Shockley partial dislocations. Here, we combine atomic-resolution electron microscopy, atomistic simulations, and dislocation theory to demonstrate that boundaries vicinal to Σ33a support the stabilization of dissociated 9R stacking within a narrow range of inclinations. This boundary is interesting since its misorientation (20.05°) lies in the medium-angle regime, just past the upper misorientation limit for low-angle boundaries, motivating questions for how best to describe it in terms of dislocations. Our HAADF-STEM observations of thin film bicrystals, supported by atomistic modeling, reveal that this inclination dependence arises from specific geometric constraints on the arrangement of Shockley partial dislocations at the interface. Quantification of stacking-fault distributions across multiple boundaries indicates that the density and spacing of faults closely follow the ideal 9R motif, with subtle variations reflecting the complex energy landscape of these boundaries. Through energetic analysis, we establish the presence of competing metastable states enabled by variations in stacking sequences, emphasizing the significant role of crystallographic geometry. We generalize our analysis as a function of misorientation, showing how 9R at the Σ33a boundary is related to previous observations and calculations of HCP at a 29.7° boundary. This study provides a crystallographically grounded framework connecting dislocation structures, stacking-fault distributions, and metastability at grain boundaries in FCC metals.

Atomistic modeling↗

Nonequilibrium defect-phase nanostructures stabilized by irradiation in undersaturated Ni-Si nanocrystalline alloy

Nanocrystalline thin films of the undersaturated alloy Ni-8.5 at% Si were subjected to 2 MeV Ti irradiation at temperatures ranging from 450˚C to 550˚C. Correlative microscopy combining transmission electron microscopy (TEM), scanning-TEM and atom probe tomography (APT revealed that large dose irradiation at 450˚C of samples with initial grain sizes below 100 nm stabilized a novel nanostructure which surprisingly contained three co-existing phases, the γ face-centered-cubic (FCC) matrix, γ' L12 ordered precipitates on intragranular dislocation loops and Ni 31 Si 12 precipitates at triple junctions (TJs). In contrast, irradiation at 550˚C and irradiation of larger grain-size samples at 450˚C only produced a γ-γ' two-phase coexistence. Analysis of the three-phase nanostructure and phase field simulations indicates that radiation-induced segregation is most pronounced at TJs, thus triggering the formation of Ni 31 Si 12 precipitates. These incoherent precipitates, in turn, are expected to stabilize the grain size under irradiation. The results are generalized using the concept of driven defect-phases. It is suggested that the stabilization of driven defect-phases may impart radiation resilience by providing localized relaxation modes to the microstructure evolution during and after temporary perturbations in irradiation conditions.

36 MATERIALS SCIENCE↗

2.5 Å-resolution structure of human CDK-activating kinase bound to the clinical inhibitor ICEC0942

The human CDK-activating kinase (CAK), composed of CDK7, cyclin H, and MAT1, is involved in the control of transcription initiation and the cell cycle. Because of these activities, it has been identified as a promising target for cancer chemotherapy. A number of CDK7 inhibitors have entered clinical trials, among them ICEC0942 (also known as CT7001). Structural information can aid in improving the affinity and specificity of such drugs or drug candidates, reducing side effects in patients. Here, we have determined the structure of the human CAK in complex with ICEC0942 at 2.5 Å-resolution using cryogenic electron microscopy. Our structure reveals conformational differences of ICEC0942 compared with previous X-ray crystal structures of the CDK2-bound complex, and highlights the critical ability of cryogenic electron microscopy to resolve structures of drug-bound protein complexes without the need to crystalize the protein target.

59 BASIC BIOLOGICAL SCIENCES↗

Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales

A hybrid atomic-scale and continuum modeling framework is used to study the microstructural evolution during the laser-induced shock deformation and failure (spallation) of copper microstructures. A continuum two-temperature model (TTM) is used to account for the interaction of Cu atoms with a laser in molecular dynamics (MD) simulations. The MD-TTM simulations study the effect of laser loading conditions (laser fluence) on the microstructure (defects) evolution during various stages of shock wave propagation, reflection, and interaction in single-crystal (sc) Cu systems. In addition, the role of the microstructure is investigated by comparing the defect evolution and spall response of sc-Cu and nanocrystalline (nc) Cu systems. The defect (stacking faults and twin faults) evolution behavior in the metal at various times is further characterized using virtual in situ selected area electron diffraction and x-ray diffraction during various stages of evolution of microstructure. Here, the simulations elucidate the uncertain relation between spall strength and strain-rate and the much stronger relation between the spall strength and the temperatures generated due to laser shock loading for the small Cu sample dimensions considered here.

36 MATERIALS SCIENCE↗

Effect of excess Mg to control corrosion in molten MgCl 2 and KCl eutectic salt mixture

Structural alloys may experience corrosion when exposed to molten chloride salts due to selective dissolution of active alloying elements. One way to prevent this is to make the molten salt reducing. For the KCl + MgCl 2 eutectic salt mixture, pure Mg can be added to achieve this. However, Mg can form intermetallic compounds with nickel at high temperatures, which may cause alloy embrittlement. This work shows that an optimum level of excess Mg could be added to the molten salt which will prevent corrosion of alloys like 316 H, while not forming any detectable Ni-Mg intermetallic phases on Ni-rich alloy surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A hybrid nodal-staggered pseudo-spectral electromagnetic particle-in-cell method with finite-order centering

Electromagnetic particle-in-cell (PIC) codes are widely used to perform computer simulations of a variety of physical systems, including fusion plasmas, astrophysical plasmas, plasma wakefield particle accelerators, and secondary photon sources driven by ultra-intense lasers. In a PIC code, Maxwell's equations are solved on a grid with a numerical method of choice. This article focuses on pseudo-spectral analytical time-domain (PSATD) algorithms and presents a novel hybrid PSATD PIC scheme that combines the respective advantages of standard nodal and staggered methods. The novelty of the hybrid scheme consists in using finite-order centering of grid quantities between nodal and staggered grids, in order to combine the solution of Maxwell's equations on a staggered grid with the deposition of charges and currents and the gathering of electromagnetic forces on a nodal grid. The correctness and performance of the novel hybrid scheme are assessed by means of numerical tests that employ different classes of PSATD equations in a variety of physical scenarios, ranging from the modeling of electron-positron pair creation in vacuum to the simulation of laser-driven and particle beam-driven plasma wakefield acceleration. It is shown that the novel hybrid scheme offers significant numerical and computational advantages, compared to purely nodal or staggered methods, for all the test cases presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Considerations for the temperature stratification in a pre-burn constant-volume combustion chamber

In recent years, the Engine Combustion Network (ECN) has developed as a worldwide reference for understanding and describing engine combustion processes, successfully bringing together experimental and numerical efforts. Since experiments and numerical simulations both target the same boundary conditions, an accurate characterization of the stratified environment that is inevitably present in experimental facilities is required. The difference between the core-, and pressure-derived bulk-temperature of pre-burn combustion vessels has been addressed in various previous publications. Additionally, thermocouple measurements have provided initial data on the boundary layer close to the injector nozzle, showing a transition to reduced ambient temperatures. The conditions at the start of fuel injection influence physicochemical properties of a fuel spray, including near nozzle mixing, heat release computations, and combustion parameters. To address the temperature stratification in more detail, thermocouple measurements at larger distances from the spray axis have been conducted. Both the temperature field prior to the pre-combustion event that preconditions the high-temperature, high-pressure ambient, as well as the stratification at the moment of fuel injection were studied. To reveal the cold boundary layer near the injector with a better spatial resolution, Rayleigh scattering experiments and thermocouple measurements at various distances close to the nozzle have been carried out. The impact of the boundary layers and temperature stratification are illustrated and quantified using numerical simulations at Spray A conditions. Next to a reference simulation with a uniform temperature field, six different stratified temperature distributions have been generated. These distributions were based on the mean experimental temperature superimposed by a randomized variance, again derived from the experiments. The results showed that an asymmetric flame structure arises in the computed results when the temperature stratification input is used. In these predictions, first-stage ignition is advanced by 24 $\mu$s , while second-stage ignition is delayed by 11 $\mu$s. At the same time a lift-off length difference between the top and the bottom of up to 1.1 mm is observed. Furthermore, the lift-off length is less stable over time. Given the shown dependency, the temperature data is made available along with the vessel geometry data as a recommended basis for future numerical simulations.

42 ENGINEERING↗

Stochastic room temperature creep of 316 L stainless steel

The creep behavior of 316 L stainless steel at room temperature was evaluated as a function of time and applied stress using a new high-throughput approach. Several common creep models were evaluated against the observations, leading to deeper analysis of a stress-dependent modified logarithmic creep model. Within this model, multiple sources of uncertainty were compared. Aleatoric stochastic variation between samples under nominally identical conditions was identified as the primary contributor to uncertainty in creep response. Under any particular set of conditions, the sample-to-sample variability in creep strain was as high as a factor of two, highlighting the engineering importance of characterizing large statistical datasets. The model's extrapolation capabilities were assessed by comparing predictions derived from calibration on partial, shorter-duration subsets of the data. In conclusion, these findings underscore the importance of accounting for stochastic effects in predictive modeling of aging phenomena.

High-throughput↗

Accelerated creep profiling: a high-throughput thermal- and stress-gradient approach applied to additive and wrought stainless steel

Here, this study investigates logarithmic creep behavior at temperatures near room temperature in wrought and additively manufactured (AM) 316 L austenitic stainless steel. A novel high-throughput (HiTp) methodology employed thermal gradients to obtain stress- and temperature-dependence of creep behavior. The findings, based on 104 two-week creep tests, reveal significant differences in creep response between wrought and AM materials. Compared to the wrought material, the AM material exhibited a higher activation energy and a lower activation volume. These differences were attributed to the materials’ distinct microstructural features, e.g., dislocation cell structures and precipitate distributions, which alter the susceptibility to dislocation glide creep, particularly at stresses below the yield stress. The HiTp methodology provides both an accelerated determination of low-temperature creep mechanisms, offering critical data for the design and optimization of alloys in near-ambient, high stress applications.

316 L Stainless steel↗

Kinetic analysis of Cas12a and Cas13a RNA-Guided nucleases for development of improved CRISPR-Based diagnostics

Bacterial CRISPR systems provide acquired immunity against invading nucleic acids by activating RNA-programmable RNases and DNases. Cas13a and Cas12a enzymes bound to CRISPR RNA (crRNA) recognize specific nucleic acid targets, initiating cleavage of the targets as well as non-target (trans) nucleic acids. Here, we examine the kinetics of single-turnover target and multi-turnover trans-nuclease activities of both enzymes. High-turnover, non-specific Cas13a trans-RNase activity is coupled to rapid binding of target RNA. By contrast, low-turnover Cas12a trans-nuclease activity is coupled to relatively slow cleavage of target DNA, selective for DNA over RNA, indifferent to base identity, and preferential for single-stranded substrates. Combining multiple crRNA increases detection sensitivity of targets, an approach we use to quantify pathogen DNA in samples from patients suspected of Buruli ulcer disease. Results reveal that these enzymes are kinetically adapted to play distinct roles in bacterial adaptive immunity and show how kinetic analysis can be applied to CRISPR-based diagnostics.

59 BASIC BIOLOGICAL SCIENCES↗

A structural explanation for the mechanism and specificity of plant branching enzymes I and IIb

Branching enzymes (BEs) are essential in the biosynthesis of starch and glycogen and play critical roles in determining the fine structure of these polymers. The substrates of these BEs are long carbohydrate chains that interact with these enzymes via multiple binding sites on the enzyme’s surface. By controlling the branched-chain length distribution, BEs can mediate the physiological properties of starch and glycogen moieties; however, the mechanism and structural determinants of this specificity remain mysterious. In this study, we identify a large dodecaose binding surface on rice BE I (BEI) that reaches from the outside of the active site to the active site of the enzyme. Mutagenesis activity assays confirm the importance of this binding site in enzyme catalysis, from which we conclude that it is likely the acceptor chain binding site. Comparison of the structures of BE from Cyanothece and BE1 from rice allowed us to model the location of the donor-binding site. We also identified two loops that likely interact with the donor chain and whose sequences diverge between plant BE1, which tends to transfer longer chains, and BEIIb, which transfers exclusively much shorter chains. When the sequences of these loops were swapped with the BEIIb sequence, rice BE1 also became a short-chain transferring enzyme, demonstrating the key role these loops play in specificity. Taken together, these results provide a more complete picture of the structure, selectivity, and activity of BEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Process mining for healthcare: Characteristics and challenges

Process mining techniques can be used to analyse business processes using the data logged during their execution. These techniques are leveraged in a wide range of domains, including healthcare, where it focuses mainly on the analysis of diagnostic, treatment, and organisational processes. Despite the huge amount of data generated in hospitals by staff and machinery involved in healthcare processes, there is no evidence of a systematic uptake of process mining beyond targeted case studies in a research context. When developing and using process mining in healthcare, distinguishing characteristics of healthcare processes such as their variability and patient-centred focus require targeted attention. Against this background, the Process-Oriented Data Science in Healthcare Alliance has been established to propagate the research and application of techniques targeting the data-driven improvement of healthcare processes. This paper, an initiative of the alliance, presents the distinguishing characteristics of the healthcare domain that need to be considered to successfully use process mining, as well as open challenges that need to be addressed by the community in the future.

59 BASIC BIOLOGICAL SCIENCES↗

High-energy and ultra-high-energy neutrinos: A Snowmass white paper

Astrophysical neutrinos are excellent probes of astroparticle physics and high-energy physics. With energies far beyond solar, supernovae, atmospheric, and accelerator neutrinos, high-energy and ultra-high-energy neutrinos probe fundamental physics from the TeV scale to the EeV scale and beyond. They are sensitive to physics both within and beyond the Standard Model through their production mechanisms and in their propagation over cosmological distances. They carry unique information about their extreme non-thermal sources by giving insight into regions that are opaque to electromagnetic radiation. Here in this white paper describes the opportunities astrophysical neutrino observations offer for astrophysics and high-energy physics, today and in coming years.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Exploring wave propagation in heterogeneous metastructures using the relaxed micromorphic model

Metamaterials are artificial structures that can manipulate and control sound waves in ways not possible with conventional materials. While much effort has been undertaken to widen the bandgaps produced by these materials through design of heterogeneities within unit cells, comparatively little work has considered the effect of engineering heterogeneities at the structural scale by combining different types of unit cells. In this paper, we use the relaxed micromorphic model to study wave propagation in heterogeneous metastructures composed of different unit cells. We first establish the efficacy of the relaxed micromorphic model for capturing the salient characteristics of dispersive wave propagation through comparisons with direct numerical simulations for two classes of metamaterial unit cells: namely phononic crystals and locally resonant metamaterials. We then use this model to demonstrate how spatially arranging multiple unit cells into metastructures can lead to tailored and unique properties such as spatially-dependent broadband wave attenuation, rainbow trapping, and pulse shaping. In the case of the broadband wave attenuation application, we show that by building layered metastructures from different metamaterial unit cells, we can slow down or stop wave packets in an enlarged frequency range, while letting other frequencies through. In the case of the rainbow-trapping application, we show that spatial arrangements of different unit cells can be designed to progressively slow down and eventually stop waves with different frequencies at different spatial locations. Finally, in the case of the pulse-shaping application, our results show that heterogeneous metastructures can be designed to tailor the spatial profile of a propagating wave packet. Collectively, these results show the versatility of the relaxed micromorphic model for effectively and accurately simulating wave propagation in heterogeneous metastructures, and how this model can be used to design heterogeneous metastructures with tailored wave propagation functionalities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Grain-boundary fracture mechanisms in Li 7 La 3 Zr 2 O 12 (LLZO) solid electrolytes: When phase transformation acts as a temperature-dependent toughening mechanism

Garnet-type, solid electrolytes, such as Li 7 La 3 Zr 2 O 12 (LLZO), are a promising alternative to liquid electrolytes for lithium-metal batteries. However, such solid-electrolyte materials frequently exhibit undesirable lithium (Li) metal plating and fracture along grain boundaries. In this work, we employ atomistic simulations to investigate the mechanisms and key fracture properties associated with intergranular fracture along one such boundary. Our results show that, in the case of a Σ5 (310) grain boundary, this boundary exhibits brittle fracture behavior, i.e. the absence of dislocation activity ahead of the propagating crack tip, accompanied with a decrease in work of separation, peak stress, and maximum stress intensity factor as the temperature increases from 300 K to 1500 K. As the crack propagates, we predict two temperature-dependent Li clustering regimes. For temperatures at or below 900 K, Li tends to cluster in the bulk region away from the crack plane driven by a void-coalescence mechanism concomitant a simultaneous cubic-to-tetragonal phase transition. The tetragonalization of LLZO in this temperature regime acts as an emerging toughening mechanism. At higher temperatures, this phase transition mechanism is suppressed leading to a more uniform distribution of Li throughout the grain-boundary system and lower fracture properties as compared to lower temperatures.

36 MATERIALS SCIENCE↗