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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 253 records · Page 14

Understanding the deformation behavior of the γ rich transformative Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy using in situ synchrotron diffraction

In situ tensile testing coupled with synchrotron x-ray diffraction was used to study the deformation behavior of metastability-engineered Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy. Monitoring the evolution of phase fraction and strain hardening response allowed the determination of true critical stress for the onset of the transformation-induced plasticity (TRIP) to be ∼375 MPa, preceded by slip starting at ∼255 MPa. In situ EBSD was used to validate the critical stress for transformation at the microstructure level and observe slip traces to confirm prior slip activity before the transformation. Further, a modeling framework based on stacking fault energy (SFE) was developed to predict the critical stress for transformation. Modeling suggested the SFE of the alloy to fall nearly 15 mJ/m 2 , which agrees well with SFE values calculated using synchrotron peak shifting (12 mJ/m 2 ) and thermodynamic calculation (11 mJ/m 2 ). As a result of γ-fcc to ε-hcp phase transformation, new {0002} ε planes emerged parallel to unaligned {111} γ planes with the tensile loading following S-N orientation relationship. Such selective emergence of new diffraction rings corresponding to ε phase is understood based on the reorientation of γ crystals with reference to tensile axis. In conclusion, this approach can be extended to effectively design alloys based on critical stress required for activating different deformation mechanisms to further push the limits of the strength-ductility envelope.

Complex concentrated alloy↗

Microstructural evolution, defect mitigation, and precipitation behavior in AA6061 via laser powder bed fusion with high-temperature substrate heating

Defects, particularly solidification cracking, remain persistent challenges in the laser powder bed fusion (LPBF) processing of AA6061 aluminum alloy. This study systematically investigates defect mitigation, microstructural evolution, and mechanical properties associated with high-temperature substrate preheating at 500 °C. Comprehensive microstructural analyses, including characterization of defects, grain structures, and precipitation behavior, were performed on samples in both as-built and T6 heat-treated states. Elevated preheating substantially reduced solidification cracking across a wide processing window, while demonstrating decreased crack sensitivity to laser parameters. Columnar cracks along the build direction were observed despite substrate preheating. Lack-of-fusion and keyhole porosity were effectively eliminated, though gas-induced microporosity persisted at higher powers. In-depth characterization of two distinct laser power and speed conditions confirmed the formation of micron-sized, non-coherent Mg 2 Si precipitates under heated substrate conditions, alongside α-AlFeCrMnSi intermetallic phases indicative of in-situ thermal effects during fabrication. Subsequent T6 heat treatment revealed the formation of fine, coherent needle-shaped β″ strengthening precipitates. Despite substantial differences in processing parameters, comparable mechanical properties were measured in the as-built samples (∼52 MPa yield strength, ∼130 MPa tensile strength), primarily due to reduced strain hardening effects and consistent precipitation characteristics. Meanwhile, the T6 heat treatment led to significant improvement in properties, enhancing yield strength by over 400%, aligning closely with the performance of conventional wrought AA6061-T6. These findings underscore that high-temperature substrate preheating offers an effective means to suppress cracks, control precipitation, and enhance mechanical performance in LPBF-processed AA6061.

36 MATERIALS SCIENCE↗

An atomistic study connecting underlying dislocation behavior with superior mechanical properties of NiCoCr medium entropy alloy

NiCoCr-based medium-entropy alloy (MEA) with a simple face-centered cubic crystal phase exhibits excellent mechanical properties, often attributed to the synergy of multiple deformation mechanisms. However, the atomistic origin of their outstanding mechanical response, including microstructural evolution and dislocation behavior under varying strain-rates and orientation, remains unclear. In this work, we employ large-scale molecular dynamics (MD) simulations to investigate the changes in deformation mechanisms along three distinct orientations ([110], [111], [100]) under varying strain rates (1 ×10 8 /sec, 1 ×10 10 /sec, 1 ×10 12 /sec) in the NiCoCr MEA. The presence of the stair-rod and the Shockley partial dislocations under uniaxial tensile strain are found to play a key role in the formation of deformation twinning and ε-martensite, which positively correlates with strain-rate dependent dislocation analysis. These findings further establish the role of the dislocations in controlling the superior mechanical response and excellent fracture toughness of the NiCoCr MEA. Systematic transmission-electron microscopy tests performed on the [111]-oriented crystals, deformed at different strain levels, at room temperature provide clear evidence of both the extended stacking-fault and the stair rods, confirming the predicted microstructural features. Finally, this study offers key insights into the complex nucleation mechanisms of deformation twinning and ε-martensite, such as twinning – and transformation–induced plasticity (TWIP-TRIP), providing valuable guidelines for studying similar material classes.

36 MATERIALS SCIENCE↗

Evaluating Fracture Behavior of Bioinspired Alumina-YSZ Composites through Static and Dynamic Mechanical Testing

Ceramic materials are known for their high hardness and strength but are limited by low toughness and sudden failure. Inspired by the microstructure of dental enamel, which features undulating rods that promote crack deflection and energy absorption, architected specimens were designed and manufactured. A bespoke ball-on-ring (BoR) testing apparatus measured the static biaxial rupture strength of these bioinspired materials. Additionally, impact testing with spherical steel projectiles assessed their behavior under dynamic conditions. Monolithic alumina specimens were compared to architected alumina reinforced with yttria-stabilized zirconia (YSZ) rods produced via direct ink write 3D printing. BoR tests revealed that monolithic alumina had a Weibull modulus of 10.53 and a characteristic strength of 372.3 MPa, while the composite specimens showed a Weibull modulus of 5.46 and a characteristic strength of 213.3 MPa. Although the composite failed at lower stresses and projectile velocities, it exhibited notable crack deflection and fracture resistance, with cracks being effectively interrupted by the rod inclusions. The composite specimens also resulted in fewer and larger fragments upon impact. Finite element simulations confirmed the effectiveness of the rod structures in enhancing fracture resistance.

Bioinspired materials↗

Tribological behavior of hybrid Aluminum-TiB 2 metal matrix composites for brake rotor applications

Here, this research investigates the feasibility of hybrid aluminum metal matrix composites (MMC) incorporating TiB 2 particles for brake rotor applications. The composites were produced by incorporating both in-situ, submicron-sized TiB 2 particles and regular micron-sized TiB 2 powders via stir and squeeze casting techniques into A206 aluminum alloy matrix. Systematic adjustments in the fractions of in-situ and ex-situ TiB 2 particles were conducted to evaluate their impact on wear behavior and mechanisms. Combination of both particle types allowed composites with up to 10 vol% of reinforcements. Composites with higher proportions of ex-situ particles demonstrated increased wear resistance compared to those solely composed of in-situ particles, control specimens without TiB 2 , and conventional cast iron counterparts. The lowest wear rate for the hybrid composites sliding against phenolic brake pads was 1.1 × 10 -5 mm 3 /Nm, signifying a 3-fold reduction relative to cast iron sliding against the same pads. Wear analysis elucidated distinctive mechanisms within the hybrid composites, characterized by mild fragmented abrasive wear, adhesive wear, and plastic deformation, accompanied by the formation of an intermixed tribo-oxide layer.

42 ENGINEERING↗

Thin-Film Fracture Behavior for Diketopyrrolopyrrole Semiconducting Polymeric Films

Fracture energy, which quantifies a material’s resistance to the propagation of a pre-existing crack, is a key parameter for ensuring the mechanical reliability of stretchable organic electronic devices. However, most existing methods, such as a four-point bending fracture energy, utilized for measuring the fracture energy of semiconducting polymeric thin films are complicated by substrate effects, making it challenging to isolate the intrinsic behavior of the film from interfacial influences. In this study, we employed a pseudo free-standing pure shear method to systematically investigate the cohesive fracture energy of poly(diketopyrrolopyrrole-terthiophene) P(DPP-T)-based thin films to examine the effects of nanoconfinement, side chain length, degree of crystallinity, and strain rates. This method effectively eliminates substrate interference, enabling a direct assessment of the cohesive fracture energy of P(DPP-T) thin films. We found that thinner films and those with lower molecular weights exhibited significantly reduced fracture energies due to diminished chain entanglements. Additionally, films with shorter side chains displayed notably higher fracture energies, which were attributed to an increase in the degree of crystallinity. Finally, slower strain rates led to higher fracture energies, consistent with an enhanced stress relaxation. These insights offer practical guidelines for designing mechanically robust semiconducting polymers, contributing to the advancement of reliable, durable, flexible, and wearable electronic devices.

Zhang, Song [Univ. of Southern Mississippi, Hattie↗

Electronic Structure and Safety Insights into Prussian Blue Analog Cathode Behavior at Elevated Temperatures in Sodium-Ion Batteries

Prussian blue analogs (PBAs) represent promising cathode materials for sodium-ion batteries (SIBs) due to their high theoretical capacity, open framework structure, and use of earth-abundant elements. However, the high-temperature structural evolution, water content effects, and thermal safety of PBAs, particularly in charged states, remain poorly understood, hindering their practical deployment. Here, we investigate Na 2 Fe[Fe(CN) 6 ]·2H 2 O using thermogravimetric analysis (TGA), ex situ and in situ temperature-dependent X-ray absorption spectroscopy (XAS), and accelerated rate calorimetry (ARC). TGA and ex situ XAS confirm water loss between 150 and 200 °C, resulting in Fe 2+ oxidation, enhanced local symmetry, and uniform redox behavior that improves electrochemical performance. In situ XAS reveals irreversible structural changes above 240 °C, including ligand loss, Fe site distortion, and increased disorder, while ARC on charged electrodes shows minimal self-heating rates (<0.1 °C/min) up to 300 °C, indicating exceptional thermal stability without lattice oxygen release. These insights elucidate PBA thermal dynamics, demonstrating improved electrochemical performance of water-deficient PBAs and informing future material design and safety assessment for SIB applications.

batteries↗

Adsorption and Chromatographic Behavior of Dispersed Sodium Bismuthate Systems for the Separation of Americium from Curium

The selective partitioning of americium (Am) and curium (Cm) is integral for nuclear science areas such as the nuclear fuel cycle, stockpile stewardship, and isotope production but remains a long-standing radioanalytical challenge due to nearly identical chemical properties. Differences in redox chemistry can be exploited since Am can be oxidized to the hexavalent oxidation state. Sodium bismuthate (NaBiO 3 ) exhibits favorable oxidation and ion exchange characteristics conducive to a rapid and efficient Am/Cm chromatographic separation. Contact of nitric acid with NaBiO 3 was shown to significantly decrease the nitric acid concentration and solution volume. The adsorption, kinetic, and chromatographic behavior of Am and Cm in systems that disperse NaBiO3 in filter aids was evaluated. Further, dispersion of NaBiO 3 increased separation factors to over 100, with rapid kinetics achieved within 1 min of contact and sustained for at least 2 h. The adsorption capacity was more than doubled from 0.066 mequiv g –1 for solid NaBiO 3 alone to 0.149(6) and 0.156(9) meq g –1 when dispersed in Celite 545 and silica gel, respectively. Complete separation was achieved in all systems with ~100% recovery in the respective eluted fractions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solid-State Syntheses, Crystallographic Spatial Disorders, Thermal Behaviors, and Bandgaps of Hybrid Organic-Inorganic Manganese Halides: A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, & C3H4N2+)

By systematically optimizing solid-state synthesis via the concerted use of differential scanning calorimetry and in-situ variable-temperature X-ray diffraction, we report the discovery of four new hybrid organic-inorganic manganese halides A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, C3H4N2+), with emphasis on how the organic fragment geometry, polarity, and electron-donating properties influence crystallographic spatial disorders, thermal behaviors, and optical band gaps. With a nonpolar tetrahedral cation, as in (NH4)2MnCl4 (P21/c, mP30) or (NH4)2MnBr4 (C2/c, mC180), the direct optical bandgaps (4.36–4.28 eV) are wider than those with an organic nonpolar planar geometry, as in (C(NH2)3)2MnBr4 (P21/c, mP300, 4.07 eV), or an organic polar planar geometry, as in (C3H4N2+)2MnBr4 (I41/a, tI384, 4.05 eV). Furthermore, the organic components affect the spatial arrangement and dimensionality of the resulting inorganic frameworks comprised of Mn(Cl/Br)6 octahedra, with varying distortions, or spatially disordered MnBr4 tetrahedra. These resulting trends, coupled with the systematic investigation into synthesis, and the motivation behind elucidating the nuanced role of the organic cation, altogether expand upon the phase-space of hybrid materials beyond perovskites and demonstrate the potential for a rational design of hybrid materials with tailored optoelectronic functionalities for advanced energy applications.

Lee, Shannon J.↗

Long-Range Dispersion Governs the Behavior of Near-Critical Fluids: Universal Scaling and Implications for Accurate Molecular Simulation

Computer simulations of near-critical and supercritical fluids often deviate from experimental results, a discrepancy commonly attributed to force-field resolutions and inaccuracies. We demonstrate that these errors primarily stem from using finite cutoff schemes for dispersion interactions, which become effectively long-range as the correlation length grows near the critical point. By employing the smooth particle-mesh Ewald method to account for full long-range dispersion, we show that coarse-grained models can also achieve high quantitative accuracy for n-undecane and propylbenzene. This approach enables the precise determination of density fluctuations and correlation lengths, which exhibit universal critical scaling and depend on the molecular size and shape. Our findings resolve a longstanding debate in molecular simulations of near-critical fluids, establishing that capturing long-wavelength fluctuations is essential for bridging the gap between the microscopic behavior and macroscopic critical phenomena.

Chen, Guang↗

The Influence of Charge Correlation and Ion Solvation on the Phase Behavior of Single-Ion Conducting Polymer Blend Electrolytes Using SAXS/SANS

Single-ion conducting polymer blends (SICPBs) have demonstrated exceptional electrochemical performance as solid-state battery electrolytes; however, their nanoscale morphology and thermodynamic behavior remain unexplored. In this work, we investigate blends composed of deuterated poly(ethylene oxide) and poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate], dPEO/P(LiMTFSI), and report the first experimental study of the nanostructures of charge-neutral polymer blends using small-angle neutron scattering (SANS) and small-angle X-ray scattering (SAXS). Despite the macroscopic miscibility indicated by a single glass-transition temperature, SANS and SAXS results reveal disordered, charge-correlated nanostructures that are strongly influenced by blend composition and temperature. At low concentrations of charge polymer, the scattering is dominated by concentration fluctuations, and the random phase approximation is applied to extract values of the Flory–Huggins interaction parameter, χ SC . At higher charged polymer content, concentration fluctuations are suppressed, and a correlation model is used to characterize the nanostructures of the charge correlations. We find that the structures of the charge correlations are highly dependent on blend composition─consistent with predictions from Sing’s self-consistent field theory-liquid state models. Understanding these features is essential for uncovering the ion transport mechanism that leads to improved electrochemical performance previously reported in SICPB systems.

25 ENERGY STORAGE↗

Pressure-Dependent Phase Behavior of Chemically Synthesized Ytterbium Hydride Nanoparticles and Confinement in CMK-3

In this work, we developed a chemical synthesis protocol to prepare both spherical and rod shaped YbH x nanoparticles and infiltrate a mesoporous CMK-3 structure with YbH x nanoparticles. The phase evolution of the YbH x nanoparticles was monitored as a function of the pressure in a diamond anvil cell. The cell volume of the Yb atom showed an unexpected positive deviation from the calculated equation of state (EoS) for the α-phase (space group Pnma) of YbH x . Additionally, the β-phase (space group Fm3̅m) YbH x nanoparticles appeared to become amorphous at approximately 27 GPa, although the same behavior was not observed in the Pnma (α-phase). The Pmna phase remained stable (measured up to 59.3 GPa) and showed a significantly higher than expected volume per Yb atom relative to the calculated EoS. This deviation could be attributed to the nanoscale effect on the thermodynamics of ytterbium hydride formation, which could provide a path forward to accessing higher order ytterbium hydrides (YbH x , x > 3) at pressures much lower than in the bulk metal.

diamond anvil cell↗

Heterobinuclear Molecular Precursors Direct the Formation of Supported Subnanometer Cu–M Clusters with Tunable Catalytic Behavior

Subnanometer bimetallic clusters hold great promise for catalytic applications due to their unique electronic properties and high surface-to-volume ratios. However, precise control over their composition and size remains a major challenge, particularly for immiscible metal pairs. Here, we report a surface-anchored molecular approach for synthesizing ∼0.7–0.8 nm Cu–M (M = Ru, Mo, W, Fe) bimetallic clusters on mesoporous silica supports, using heterobinuclear N-heterocyclic carbene (NHC)-based complexes as precursors. The NHC ligand functionalized with an alkoxysilane anchor enables robust grafting to the silica interface. Controlled calcination and reduction lead to subnanometer clusters with tunable composition, dictated by the metal–metal bond stability in the precursor. In situ transmission electron microscopy reveals cluster growth proceeds via sintering of adjacent surface-bound units, while elevated temperatures above 300 °C triggering diffusion and phase separation. Catalytic testing in ethylene hydrogenation demonstrates composition-dependent activity and kinetics, with CuRu and CuW clusters exhibiting lower apparent activation energy barriers compared with monometallic Cu nanoparticles. This study establishes a generalizable strategy for the interfacial synthesis of alloyed clusters from molecular precursors and provides mechanistic insight into how precursor design governs nanostructure formation and catalytic behavior.

N-heterocyclic carbene↗

Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.

RuO2↗

Elucidating the Interfacial Effects of Nonmetallic Elements on the Dehydrogenation Behavior of Nanoconfined NaAlH 4 in Zeolite-Templated Carbon

Confining materials within nanoscale volumes alters their physical and chemical properties, with positive consequences for energy storage, conversion, and catalysis. The pore structure and composition of scaffolds are essential variables for optimizing these properties, with carbon-based materials being preferred due to their tunable porous structures and chemical versatility. This study investigates the influence of surface functional groups on the dehydrogenation kinetics of nanoconfined NaAlH4 using zeolite-templated carbons (ZTCs). Here we focus on oxygen functional groups commonly present as intrinsic impurities on carbon scaffolds, analyzing three ZTC scaffolds to determine how their concentrations and configurations affect dehydrogenation behavior. Our findings reveal that carbonyl groups enhance charge transfer and destabilize Al–H bonds more effectively than ether or phenol groups. This indicates that the type of oxygen functional group is more critical than the quantity, highlighting the importance of properly tailoring oxygen defects to improve hydrogen storage performance in nanoconfined systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis

Reaction-induced transformations in heterogenous catalysis represent diverse phenomena that challenge traditional views of static catalyst surfaces. From surface adsorbate dynamics, atomic rearrangements, to composition and phase transitions, these processes reveal the profound differences between idealized model systems under ultrahigh vacuum and the complex, evolving interfaces that govern real catalytic behaviors under reaction conditions. Here, this perspective reviews recent theoretical efforts to provide atomic-level mechanistic insights into significant reaction-induced transformations and their impact on catalytic activity and selectivity. It underscores the need for an integrated framework that combines predictive simulations with operando characterization to uncover active sites and mechanisms under realistic operating conditions. Achieving this requires accelerating existing simulations to fully capture diverse reaction-induced surface dynamics, enabling scalable and accurate modeling of catalysts as condition-dependent, dynamically evolving systems. Such approaches are critical to bridge the gap between theory and practice, offering a pathway to more impactful and predictive catalyst design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior

Lipid membranes are central to cellular life. Complementing experiments, computational modeling has been essential in unraveling complex lipid-biomolecule interactions, crucial in both academia and industry. The Martini model, a coarse-grained force field for efficient molecular dynamics simulations, is widely used to study membrane phenomena but has faced limitations, particularly in capturing realistic lipid phase behavior. Here, we present refined Martini 3 lipid models with a mapping scheme that distinguishes lipid tails that differ by just two carbon atoms, enhancing the structural resolution and thermodynamic accuracy of model membrane systems including ternary mixtures. The expanded Martini lipid library includes thousands of models, enabling simulations of complex and biologically relevant systems. These advancements establish Martini as a robust platform for lipid-based simulations across diverse fields.

Lipids↗

Tunable n- and p-Type Behavior of Ruddlesden–Popper and Dion–Jacobson 2D Perovskites

Interfacial band alignment in two-dimensional (2D)/three-dimensional (3D) perovskite heterostructures is important for maximizing separation, extraction, and collection of charge carriers, which, in turn, stabilize the perovskite layer during solar cell operation. Despite the wide use of 2D spacer cations for stabilizing perovskite solar cells, spacer cation exchange across the 2D/3D interface induces structural transformation and degradation in performance and stability. We have now examined the electrochemical and photoelectrochemical behavior of 2D Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) perovskites to assess the impact of binding configuration on the interfacial charge separation and their operational stability. In-situ open circuit potential (OCP) responses of 2D perovskites under light illumination, paired with redox couples (ferrocene/ferrocenium), reveal different semiconducting polarizabilities of BA-RP (n-type) and BDA-DJ (p-type). The tunability of the Fermi energy level in 2D perovskites discussed in this study offers insight into the design of 2D/3D interfaces for optimizing charge transfer and enhancing charge neutrality and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗