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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ligand Hole Driven Metal–Insulator Transition Exemplified in a Layered Transition Metal Oxide

The interplay of cooperative Jahn–Teller (JT) distortions and charge-disproportionation (CD) with a strong electronic correlation in transition metal oxides leads to structural symmetry breaking. Both JT and CD often manifest in the form of significant modifications in electronic and structural properties such as band splitting, metal–insulator transitions (MIT), and enhanced electron lattice interactions. Notably, the charge-disproportionation is a key electronic feature that drives the MIT. Here, we demonstrate and quantify it using first-principles calculations combining density-functional theory, dynamical mean-field theory, and spin–lattice Monte Carlo simulations. Taking Ca 2 FeMnO 6 as a prototypical example of a correlated oxide, our ab initio study shows that MIT in Ca 2 FeMnO 6 arises from the partial localization of oxygen ligand holes at alternate Fe sites that control both charge and magnetic ordering. Interestingly, the band gap was found to be fundamentally controlled by the strength of the charge-transfer energy and not by the Mott–Hubbard interactions. The novel physics and insights presented in this work reveal promising routes for tuning the electronic functionality in transition-metal oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Role and Substitution of Cobalt in the Cobalt‐Lean/Free Nickel‐Based Layered Transition Metal Oxides for Lithium Ion Batteries

Here, the Nickel-based layered transition metal oxide cathode represented by NCM (LiNi x Co y Mn z O 2 , x+y+z=1) and NCA (LiNi x Co y Al z O 2 , x+y+z=1) is widely used in the electric vehicle market due to its specific capacity and high working potential, in which Cobalt (Co) plays a huge role in improving the structural stability during the cycle. However, the limited supply of Co, due to its scarcity and the influence of geopolitics, poses a significant constraint on the further advancement of the Nickel-based layered transition metal oxide cathode in the field of energy storage. In this paper, the mechanism of Co in the Nickel-based layered transition metal oxides is reviewed, including its critical role for structural stability such as the inhibition of cationic mixing and the release of lattice oxygen et al. Subsequently, it outlines various strategies to enhance the performance of Co-lean/free materials, such as ion doping, including single-ion doping and multi-ion co-doping, and various surface coating strategies, so as to eliminate the adverse effects of Co loss on materials. Ultimately, this paper offers a glimpse into the promising future of Cobalt-free strategies for high performance of Nickel-based layered transition metal oxides.

25 ENERGY STORAGE↗
DOE OSTI2025

Review of Layered Transition Metal Oxide Materials for Cathodes in Sodium-Ion Batteries

The growing interest in sodium-ion batteries (SIBs) is driven by scarcity and the rising costs of lithium, coupled with the urgent need for scalable and sustainable energy storage solutions. Among various cathode materials, layered transition metal oxides have emerged as promising candidates due to their structural similarity to lithium-ion battery (LIB) counterparts and their potential to deliver high energy density at reduced costs. However, significant challenges remain, including limited capacity at high charge/discharge rates and structural instability during extended cycling. Addressing these issues is critical for advancing SIB technology toward industrial applications, particularly for large-scale energy storage systems. This review provides a comprehensive analysis of layered sodium transition metal oxides, focusing on their structural properties, electrochemical performance, and degradation mechanisms. Special attention is given to the intrinsic and extrinsic factors contributing to their instability, such as structural phase transitions, and cationic/anionic redox behavior. Additionally, recent advancements in material design strategies, including doping, surface modifications, and composite formation, are discussed to highlight the progress toward enhancing the stability and performance of these materials. This work aims to bridge the knowledge gaps and inspire further innovations in the development of high-performance cathodes for sodium-ion batteries.

Ahangari, Mehdi (ORCID:0000000345803969)↗
DOE OSTI2025

Tailoring P2/P3‐Intergrowth in Manganese‐Based Layered Transition Metal Oxide Positive Electrodes via Sodium Content for Na‐Ion Batteries

High-manganese content sodium-ion positive electrodes have received heightened interest as an alternative to contemporary Li-ion chemistries due to their high abundance, low toxicity, and even geographical distribution. However, these materials typically suffer from poor capacity, unstable cycling performance, and sluggish Na + kinetics. Herein, we explore a manganese-based layered transition metal oxide (Na x N 0.25 Mn 0.75 O 2 ) and show by X-ray diffraction (XRD) and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) that careful variation of the sodium content can instigate the formation of a biphasic intergrowth. This intergrown P2/P3 material offered a higher capacity than its monophasic P2 counterpart due to the P3 structure having greater low-voltage Mn 3+/4+ redox. Further, the intergrowth material offers greatly enhanced kinetics and cycling stability when compared to single-phase P3 material, due to the stabilizing nature of the P2 structure, elucidated by galvanostatic intermittent titration technique (GITT) and operando synchrotron X-ray diffraction. These results highlight the beneficial effect that the intergrowth structure has on the electrochemical performance of high-manganese content positive electrode for future sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Observation and Simulation of Methane Plumes During the Morning Boundary Layer Transition

Abstract Methane (CH 4 ) contributes significantly to global warming. However, accurate identification of CH 4 sources for reducing CH 4 emissions is often hampered by inadequate accuracy and spatiotemporal coverage of CH 4 detection, and lack of accurate CH 4 forward modeling used in top‐down inversion systems. In this study, a field experiment was conducted in Pampa, Texas using two CH 4 sensors (LI‐COR and OGI camera) to detect CH 4 releases. We investigated whether high‐resolution simulations using the Weather Research and Forecasting (WRF) model with greenhouse gases (WRF‐GHG) could accurately simulate the CH 4 plumes in the presence of evolving atmospheric boundary layer from sunrise to noon. CH 4 plumes showed substantial variation in time. At a release rate of ∼17.5 kg hr −1 , the maximum enhancement of CH 4 measured by LI‐COR was 2.6 ppm at sunrise (7:36 a.m.), 250 m from the release location. Within half an hour after sunrise, this enhancement decreased to 0.3–0.4 ppm. The enhancement was 0.2 ppm by 10:00 a.m. and further dropped to less than 0.1 ppm after 11:30 a.m. Due to the low temperature at sunrise, the OGI camera failed to detect the CH 4 plume. The WRF‐GHG large‐eddy simulation (LES) with 32 m grid spacing successfully reproduced these CH 4 enhancements. In situ measurements together with numerical simulations illustrate the impact of the transition from a stable boundary layer in the early morning to a convective boundary layer at noon on the dispersion of CH 4 plumes. Additionally, CH 4 plumes from a cattle farm in Oklahoma are briefly examined using the same modeling approach.

Hu, Xiao‐Ming [Center for Analysis and Prediction ↗
DOE OSTI2024

Microstrain screening towards defect-less layered transition metal oxide cathodes

Microstrain and the associated surface-to-bulk propagation of structural defects are known to be major roadblocks to developing high-energy and long-life batteries. However, the origin and effects of microstrain during the synthesis of battery materials remain largely unknown. Here, in this study, we perform microstrain screening during real-time and realistic synthesis of sodium layered oxide cathodes. Evidence gathered from multiscale in situ synchrotron X-ray diffraction and microscopy characterization collectively reveals that the spatial distribution of transition metals within individual precursor particles strongly governs the nanoscale phase transformation, local charge heterogeneity and accumulation of microstrain during synthesis. This unexpected dominance of transition metals results in a counterintuitive outward propagation of defect nucleation and growth. These insights direct a more rational synthesis route to reduce the microstrain and crystallographic defects within the bulk lattice, leading to significantly improved structural stability. The present work on microstrain screening represents a critical step towards synthesis-by-design of defect-less battery materials.

25 ENERGY STORAGE↗
DOE OSTI2025

Understanding the Beneficial Role of Transition-Metal Layer Na + Substitution on the Structure and Electrochemical Properties of the P2-Layered Cathode Na 2+ x Ni 2– x /2 TeO 6

Layered Na x MO 2 sodium oxide positive electrode materials have experienced renewed interest owing to the current commercial attention on sodium-ion batteries. Although there are many attractive qualities of these materials, they suffer from serious shortcomings owing to Na + ordering and transition-metal layer gliding that cause a plethora of voltage plateaus during cycling. The P2-layered Na 2+x Ni 2–x/2 TeO 6 (0 ≤ x ≤ 0.5) system provides a framework for investigating the effect of dual Na + substitution into the sodium layer and the transition-metal layer of the structure and its effects on the electrochemical properties of the materials. A careful investigation into the synthesis and properties of these materials reveals that the sodium content used during material preparation has a drastic effect on the composition and electrochemical profile of these materials. The sodium substitution disrupts ordering within the transition-metal layer, thereby disrupting Na + ordering in the adjacent sodium layers. Beyond a critical sodium concentration, the layer stacking shifts, and all voltage plateaus of the P2-Na 2 Ni 2 TeO 6 material are no longer observed at 4.4 V versus Na + /Na. These results also question the common belief that additional sodium precursor is required when preparing layered sodium oxide cathodes, providing new guidelines for material synthesis and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Altermagnetism in the layered intercalated transition metal dichalcogenide CoNb 4 Se 8

Altermagnets (AMs) are a new class of magnetic materials that combine the beneficial spintronics properties of ferromagnets and antiferromagnets, garnering significant attention recently. Here, we have identified altermagnetism in a layered intercalated transition metal diselenide, CoNb 4 Se 8 , which crystallizes with an ordered sublattice of intercalated Co atoms between NbSe 2 layers. Single crystals are synthesized, and the structural characterizations are performed using single crystal diffraction and scanning tunneling microscopy. Magnetic measurements reveal easy-axis antiferromagnetism below 168 K. Density functional theory (DFT) calculations indicate that A-type antiferromagnetic ordering with easy-axis spin direction is the ground state, which is verified through single crystal neutron diffraction experiments. Electronic band structure calculations in this magnetic state display spin-split bands, confirming altermagnetism in this compound. The layered structure of CoNb 4 Se 8 presents a promising platform for testing various predicted properties associated with altermagnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Polymorphism and phase transitions in layered uranium(VI) hydroxides: Ab initio lattice dynamics simulations of UO 2 (OH) 2

The phase transitions and thermodynamics of stoichiometric α-, β-, and γ-UO 2 (OH) 2 polymorphs are investigated using density functional perturbation theory. The pressure-induced β(Pbca) → α(Cmca) phase transition is reproduced by calculations, with a volume reduction of ΔV/V = -14.7% similar to experiment. Consistent with observation, a temperature-driven γ(P2 1 /c) → β(Pbca) phase transition is predicted near 533 K. At 298.15K, the computed standard molar heat capacity of α-UO 2 (OH) 2 is C p 0 = 112.1 J mol -1 K -1 , only 1.6% smaller than the value of C p 0 = 113.96 ± 0.12 J mol -1 K -1 measured by calorimetry. C p 0 = 112.4 and 104.8 J mol -1 K -1 are predicted for the β- and γ-UO 2 (OH) 2 polymorphs, respectively. The calculated molar enthalpy and Gibbs energy functions of the α-, β-, and γ-UO 2 (OH) 2 polymorphs are also reported.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

ULTIMATE Phase I project: Development of Niobium-based alloys for Turbine Applications

Current Ni-based alloys used in turbine blade applications are operating at 1100°C which is approximately 90% of the solidus of Ni-based alloys. Further increases in temperature can be achieved only through the use of alloys with higher solidus temperatures such as refractory alloys which include Mo, Nb, W, Ta alloys. Niobium has a unique combination of physical properties that include a high melting point (2468°C), lowest density (8.57 g/cc), and the lowest modulus amongst refractory alloys, a good thermal conductivity that increases from 45 W/mK at room temperature to 62 W/mK at 1093°C, good ductility with fabricability using traditional techniques, high strength, good creep resistance, and general chemical inactivity. Hence niobium alloys offer many advantages for use at the desired temperature of 1300°C. One of the major deterrents to the use of niobium and its alloys at high temperatures is achieving good oxidation resistance. In addition, achieving balanced properties of room temperature strength, ductility, fracture toughness, high temperature strength, and creep resistance required for 1300°C operation at a density of 9 g/cm 3 is extremely challenging since the addition of W which is a potent strengthener increases the density of the alloy. This project seeks to enable the development of a tri-layered turbine blade that can operate continuously at 1300°C with the core of the turbine blade providing good creep resistance, the second layer providing improved oxidation resistance over the core layer, and the third layer being an environmental barrier providing oxidation resistance. The objective of this Phase 1 project was to use computational modeling and advanced characterization tools to develop two classes of Nb alloys which could be used as the core layer and the transition layer. The first class of alloys developed in this project was a Nb-alloy designed to serve as the turbine blade core with excellent room temperature strength, ductility, and high temperature strength and creep resistance required for 1300°C operation. These alloys were designed to contain sufficient solute solution strengthening elements (W, Mo) but constrained by the density of alloy, along with the addition of elements such as Zr, Hf, Ta, C, and N to achieve a combination of primary and secondary carbide precipitation. A total of 38 “creep-resistant” alloys were designed and cast during the duration of the project. Processing techniques were developed to keep the oxygen contents as low as possible with typical oxygen contents less than 250 ppm. One alloy with a density of < 9.5 g/cc was successful in meeting the Phase 2 intermediate project mechanical property milestone requirements of room temperature ductility greater than 1.0%, 1200°C creep strain of less than 3% at 150 MPa and 100 hours in vacuum, and with solidus temperature greater than 1500ᵒC. The second class of alloys was designed to be a Nb-rich alloy with improved oxidation resistance when compared to the core layer and was designed specifically to be compatible with the core layer and the outer environmental barrier coating. This Nb- alloy will be specifically designed to be microstructurally stable at these temperatures when in contact with the core alloy and provide protection against catastrophic failure of the barrier coating. Two alloys were cast and processed but further development was discontinued to focus on the development of the creep resistant alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of Niobium-based alloys for Turbine Applications: 20/CJ000/08/09 (ULTIMATE Phase I project)

Current Ni-based alloys used in turbine blade applications are operating at 1100°C which is approximately 90% of the solidus of Ni-based alloys. Further increases in temperature can be achieved only through the use of alloys with higher solidus temperatures such as refractory alloys which include Mo, Nb, W, Ta alloys. Niobium has a unique combination of physical properties that include a high melting point (2468°C), lowest density (8.57 g/cc), and the lowest modulus amongst refractory alloys, a good thermal conductivity that increases from 45 W/mK at room temperature to 62 W/mK at 1093°C, good ductility with fabricability using traditional techniques, high strength, good creep resistance, and general chemical inactivity. Hence niobium alloys offer many advantages for use at the desired temperature of 1300°C. One of the major deterrents to the use of niobium and its alloys at high temperatures is achieving good oxidation resistance. In addition, achieving balanced properties of room temperature strength, ductility, fracture toughness, high temperature strength, and creep resistance required for 1300°C operation at a density of 9 g/cm 3 is extremely challenging since the addition of W which is a potent strengthener increases the density of the alloy. This project seeks to enable the development of a tri-layered turbine blade that can operate continuously at 1300°C with the core of the turbine blade providing good creep resistance, the second layer providing improved oxidation resistance over the core layer, and the third layer being an environmental barrier providing oxidation resistance. The objective of this Phase 1 project was to use computational modeling and advanced characterization tools to develop two classes of Nb alloys which could be used as the core layer and the transition layer.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cosmic Ray Mediated Thermal Fronts in the Warm-Hot Circumgalactic Medium

We investigate the 1D plane-parallel front connecting the warm ($10^4$ K) and hot ($10^6$ K) phases of the circumgalactic medium (CGM), focusing on the influence of cosmic rays (CRs) in shaping these transition layers. We find that cosmic rays dictate the thermal balance while other fluxes (thermal conduction, radiative cooling, and gas flow) adjust to compensate. We compute column density ratios for selected transition temperature ions and compare them with observational data. While most of our models fail to reproduce the observations, a few are successful, although we make no claims for their uniqueness. Some of the discrepancies may indicate challenges in capturing the profiles in cooler, photoionized regions, as has been suggested for by previous efforts to model thermal transition layers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Magneto-Stokes flow in a shallow free-surface annulus

In this study, we analyse ‘magneto-Stokes’ flow, a fundamental magnetohydrodynamic (MHD) flow that shares the cylindrical-annular geometry of the Taylor–Couette cell but uses applied electromagnetic forces to circulate a free-surface layer of electrolyte at low Reynolds numbers. The first complete, analytical solution for time-dependent magneto-Stokes flow is presented and validated with coupled laboratory and numerical experiments. Three regimes are distinguished (shallow-layer, transitional and deep-layer flow regimes), and their influence on the efficiency of microscale mixing is clarified. The solution in the shallow-layer limit belongs to a newly identified class of MHD potential flows, and thus induces mixing without the aid of axial vorticity. We show that these shallow-layer magneto-Stokes flows can still augment mixing in distinct Taylor dispersion and advection-dominated mixing regimes. The existence of enhanced mixing across all three distinguished flow regimes is predicted by asymptotic scaling laws and supported by three-dimensional numerical simulations. Mixing enhancement is initiated with the least electromagnetic forcing in channels with order-unity depth-to-gap-width ratios. If the strength of the electromagnetic forcing is not a constraint, then shallow-layer flows can still yield the shortest mixing times in the advection-dominated limit. Our robust description of momentum evolution and mixing of passive tracers makes the annular magneto-Stokes system fit for use as an MHD reference flow.

58 GEOSCIENCES↗