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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Discrete modes and continuous spectra in supersonic boundary layers

The disturbance field induced due to a harmonic point source consists of discrete eigenmodes and a continuous spectrum; these are studied by using generalized Fourier transform techniques. For a supersonic boundary layer, there exist seven branches of the continuous spectrum in the complex wavenumber space, four of which (two acoustic waves, one vorticity wave and one entropy wave) contribute to the flowfield downstream of the source. The discrete eigenmodes spring off from these branches at some critical Reynolds numbers. The results for Mach 2 and 4.5 boundary layers show that the receptivity coefficients for the stable discrete modes are much larger than that for the unstable mode. Therefore, the flow very near the source is dominated by the continuous spectrum and the stable discrete modes. However, the unstable mode takes over sufficiently far away from the source. It is shown that it is only necessary to consider the first few discrete modes to construct the solution. Calculations also show that, in a supersonic boundary layer, upstream influence from a localized disturbance is minimal.

Balakumar, P.↗
DOE OSTI2026

Unveiling Swift Heavy Ion Track Morphology in Sr-Based High-Entropy Perovskites

The incorporation of multiple cations on a single lattice site in the high-entropy oxides is considered the key driving factor for modifying the known atomic-level response to energetic ion irradiation due to the presence of structural disorder; however, these effects are not well-understood yet. In this work, we present atomic-level insight into irradiation-induced nanoscale phase transformations in a perovskite-structured high-entropy oxide, Sr(Zr 0.2 Sn 0.2 Ti 0.2 Hf 0.2 Nb 0.2 )O 3 (Sr(HE)O 3 ), subjected to 774 MeV swift Xe heavy ions, where damage is dominated by inelastic ion−lattice interactions. While these ions generally are known to create nanoscale disordered channels, “ion tracks”, along the penetration direction in the material, this study shows the formation of discontinuous and partially recrystallized ion tracks in Sr(HE)O 3 . Compared to SrTiO 3 irradiated under identical energy loss conditions, the ion tracks in Sr(HE)O 3 exhibit significantly reduced diameters and a markedly different interfacial structure. Notably, the crystalline−amorphous interface in Sr(HE)O 3 shows minimal lattice distortion, confined to approximately 2−3 monolayers, in contrast to the extended disordered shell commonly observed in SrTiO 3 . Using in situ atomic-resolution electron microscopy, we further demonstrate that the amorphous/disordered regions within Sr(HE)O 3 ion tracks remain highly stable under electron irradiation, whereas tracks in SrTiO 3 readily recrystallize. This enhanced stability is attributed to the dominance of structural and chemical complexity arising from multiple B-site cations, which suppress defect migration and templated recrystallization driven by electronic excitations and local heating. Overall, this study highlights how high-entropy oxide chemistry fundamentally reshapes irradiation damage evolution, offering insights into defect formation and phase stability under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase diagram of magnetic shape memory alloy Ni 50 Mn $50–x$ In $x$ , 0 < $x$ , 25 from first principles, via spin cluster expansion and phonon vibrational entropies

The metamagnetic shape memory Heusler alloy Ni 50 Mn $50–x$ In $x$ exhibits a rich phase diagram featuring competing magnetic states, coupled magnetic–structural phase transitions, and strong compositional sensitivity. Existing first-principles approaches struggletocapturetheintertwinedchemical, magnetic, andvibrationaleffectsinthesealloys, necessitating a more integrated modeling framework. We develop a spin cluster expansion (spin-CE) framework augmented by a quasi-harmonic phonon model to capture both configurational (chemical and magnetic) and vibrational contributions to the free energy of Ni 50 Mn $50–x$ In $x$ over the full compositional range 0 ≤ x ≤25. The spin-CE includes both chemical clusters and composition-dependent Ising spin interactions, with parameters fit to a first-principles density functional theory (DFT) dataset. Using this approach, we predict the complete magnetostructural phase diagram and transformation temperatures of Ni 50 Mn $50–x$ In $x$ across the composition space. We find that vibrational entropy alone is insufficient to reproduce the martensitic transformation in the magnetic shape memory alloy regime, highlighting the essential role of magnetism. Incorporating both magnetic and vibrational contributions allows us to reproduce all experimentally known phases, including the disappearance of the stable martensite phase at a critical In concentration and the Curie temperature of the austenite phase. The method also captures the transition with increasing In in martensite from antiferromagnetic to ferromagnetic order and predicts re-entrant ferromagnetism, though the latter occurs at higher In content than reported experimentally. We discuss possible sources of this discrepancy and highlight the broader applicability of the method to other magnetostructurally complex materials, where it may offer mechanistic insight and predictive design capabilities.

Cluster expansion↗
DOE OSTI2025

Conformal high-entropy oxide coatings enable fast and durable surface oxygen reactions

Developing active and durable air electrodes for efficient oxygen reactions is challenging for protonic ceramic cells (PCCs), especially at temperatures below 550°C. Here, in this study, we report a rationally designed conformal coating with a high-entropy PrNi 0.2 Mn 0.2 Co 0.2 Fe 0.2 Cu 0.2 O 3−δ (PNMCFC) perovskite structure on the surface of a state-of-the-art PrBaCo 2 O 5+δ (PBC) air electrode. The formed hybrid air electrode (PNMCFC-PBC) shows faster surface oxygen kinetics and a more stable phase structure in high-humidity air than the bare PBC electrode. Further density functional theory calculations suggest that the conformal coating mitigates Ba segregation at the interface and improves oxygen-related reactions, enhancing overall stability and electrocatalytic performance. The cells with the developed hybrid electrodes show encouraging electrochemical performance at 550°C: a polarization resistance of 0.72 Ω cm 2 , a peak power density of 1.30 W cm −2 , an electrolysis current density of −1.36 A cm −2 at 1.3 V, and reasonable operating stabilities (∼200 h at 550°C).

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Effective Action for Relativistic Hydrodynamics from the Crooks Fluctuation Theorem

A new effective theory framework for fluctuating hydrodynamics in the relativistic regime is derived using standard thermodynamical principles and general properties of nonequilibrium stochastic dynamics. For the first time, we establish clear and concise conditions for ensuring that the resulting effective theories are causal, stable, and well-posed within general relativity. Here, these properties are independent of spacetime foliation and are valid in the full nonlinear regime. Out-of-equilibrium fluctuations are constrained by a relativistically covariant version of the Crooks fluctuation theorem, which determines how the entropy production is distributed even when the system is driven by an external force. This leads to an emerging Z 2 symmetry responsible for imposing fluctuation-dissipation relations for n-point correlation functions, which matches the standard constraints for the Schwinger-Keldysh effective action.

Fluctuation theorems↗
NASA NTRS1979

A reconsideration of nucleation phenomena in light of recent findings concerning the properties of small clusters, and a brief review of some other particle growth processes

The paper examines mechanisms of nucleation and growth by condensation and coagulation in the light of recent research on properties of small clusters. Homogeneous, hetero-molecular, and heterogeneous nucleation is analyzed, and expressions for the rate of formation of a stable condensed phase and evaluation of the free energy of formation of charged droplets are given. Application of high-pressure mass spectrometry which makes possible a direct determination of intensity spectra for cluster distributions, measurement of the thermodynamic properties of individual ion clusters and determination of cluster entropy and bond energy is discussed. Finally, coagulation of the condensed phase is considered, noting that concentration and mean particle size vary during coagulation, but the shape distribution is time independent, leading to the concept of a self-preserving aerosol size distribution.

Castleman, A. W., Jr.↗
DOE OSTI2024

Solid State Reduction Driven Synthesis of Mn Containing Multi-principal Component Alloys

In recent years, high entropy alloys (HEAs), also known as multi-principal component alloys (MPCAs) have emerged as a new and exciting class of materials. This paper reports on the solid state reduction synthesis of a series of CoFeNiMn-based MPCA compositions, starting from a mixture of the corresponding oxides. One of the aims of the study was to test whether the degree of reduction of MnO, a highly stable oxide, could be enhanced by tailoring the alloy composition. Specifically, the influence of Ni content was studied because Ni exhibits a significant negative enthalpy of mixing with Mn. High purity precursor powders of Co(OH) 2 , Fe 2 O 3 , MnO 2 , and NiO were milled and mixed using standard ceramic processing methods. Here, the nominal sample compositions (assuming complete oxide reduction) were (CoFeMn) x Ni (1-x) , for x = 0, 0.083, 0.166, and 0.25. The oxide samples were subjected to a series of isothermal reduction anneals in flowing 3 pct H 2 –Ar at 1100 °C. The resulting microstructures were characterized using scanning electron microscopy (SEM), X-ray energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). The composition of the resulting MPCAs was determined quantitatively using wavelength dispersive spectroscopy (WDS) in the electron microprobe. The study revealed that for each of the initial oxide compositions studied, it was possible to achieve an MPCA with ~ 25 at. pct Mn. These results were found to be consistent with the predictions of a thermodynamic model whereby a negative enthalpy of mixing (ΔH mix ), combined with a contribution from configurational entropy, can offset a positive free energy of reduction (ΔG red ). The incorporation of vibrational entropy into first principles calculations was found to have a significant effect on the predicted crystal structure of the MPCAs.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Molecular microenvironments: Solvent interactions with nucleic acid bases and ions

The possibility of reconstructing plausible sequences of events in prebiotic molecular evolution is limited by the lack of fossil remains. However, with hindsight, one goal of molecular evolution was obvious: the development of molecular systems that became constituents of living systems. By understanding the interactions among molecules that are likely to have been present in the prebiotic environment, and that could have served as components in protobiotic molecular systems, plausible evolutionary sequences can be suggested. When stable aggregations of molecules form, a net decrease in free energy is observed in the system. Such changes occur when solvent molecules interact among themselves, as well as when they interact with organic species. A significant decrease in free energy, in systems of solvent and organic molecules, is due to entropy changes in the solvent. Entropy-driven interactioins played a major role in the organization of prebiotic systems, and understanding the energetics of them is essential to understanding molecular evolution.

Macelroy, R. D.↗
DOE OSTI2026

Spinel high-entropy oxides (FeNiCrMnZnX) 3 O 4 (X = Al, mg) as anode materials for high-performance lithium-ion batteries

To address the high cost, cobalt dependency, and resource constraints typical of conventional high-entropy oxide (HEO) anodes, this study reports the successful synthesis of two Co-free, six-component spinel-type HEOs(FeNiCrMnZnAl) 3 O 4 (HEO-Al) and (FeNiCrMnZnMg) 3 O 4 (HEO-Mg), via a sol-gel method. The distinct effects of Al 3+ and Mg 2+ incorporation on the electrochemical performance and lithium storage kinetics were systematically investigated. XRD, Raman, and TEM characterizations confirm that both materials possess a pure spinel phase, uniform particle size, and homogeneous elemental distribution. Notably, electrochemical evaluations reveal that HEO-Al delivers a superior reversible capacity of 480.7 mAh g −1 after 100 cycles at 0.1 A g −1 , and maintains 354.5 mAh g −1 after 1000 long-term cycles at 1 A g −1 , significantly outperforming HEO-Mg. Kinetic analysis indicates that HEO-Al exhibits lower charge transfer resistance, a higher Li + diffusion coefficient, and a pseudocapacitive contribution of up to 82%. Furthermore, these findings demonstrate that Al substitution effectively optimizes the structural stability and lithium storage kinetics of Co-free HEOs, providing a viable strategy for designing low-cost, highly stable HEO anode systems.

Anode materials↗
NASA NTRSDate not supplied

Detecting Risk and Anomalies in Airplane Dynamics Through Entropic Analysis of Time Series Data

Despite recent efforts to move away from traditional threshold exceedance detection methods for aircraft state monitoring, modern aircraft still rely on safety thresholds to communicate to pilots the identification of an anomaly in the aircraft when a threshold is surpassed. Current anomaly detection methods mainly depend on uninterpretable machine learning models to learn complex patterns and relationships contained in the time series data of aircraft. Although these methods are capable of identifying known anomalies, their deficiency in interpretability presents a challenge when translating them to different aircraft. To overcome this deficiency, entropic analysis of aircraft dynamics seeks to characterize the complexity, or lack thereof, of the aircraft dynamics prior to the development of a risk scenario. This complexity characterization provides a more straightforward summary of state changes in the dynamics of flight variables. To build a foundation for entropic analysis, we analyzed the complexity of unstable approaches, an anomalous event present in many of today’s aviation accidents. The analysis revealed a statistically significant difference in the complexity distribution of flight variables under a stable approach versus an unstable approach. These differences in complexity were especially notable minutes before an approach was identified as unstable. Moreover, the multiscale entropic analysis revealed the presence of signal complexity at multiple time scales across multiple time windows before landing. By capturing state changes and corrections in the aircraft dynamics using entropy, advanced, yet still interpretable, sensor systems based on entropic frameworks from this study can be constructed in the future using classical machine learning approaches.

Risk detection↗
NASA NTRS1984

Space and Time Variations and Turbopause Dynamical Structure

Time spectra of the critical frequency f sub o E sub s and blanketing frequency f sub b E sub s for the records of a spaced chain of ionosphere vertical sounding stations were studied by means of a maximum entropy method, while coherence spectra were analyzed with the Blackman and Tukey method. It was found out that the frequency parameters spectrum of E sub s within the range of 1-10 cycles/h are discrete with one or two maxima. The first, a low frequency maximum with T=40 min, is of larger amplitude, stable and exists permanently; the second one with T = 10 min is less stable, occurs irregularly and more often within f sub o E sub s. Further, the first maximum corresponds to a higher level of coherence which decreases as the distance to the stations increases. It is concluded that the low-frequency maximum is induced by cellular eddies, usually interpreted as wind shears with horizontal dimensions of not more than 300 km. Irregularity, small amplitude, and low coherence in the range of the second maximum are indicative of the fact that turbulence must be its only source.

Ovezgeldiyev, O. G.↗
NASA NTRS2001

Entropy Splitting for High Order Numerical Simulation of Vortex Sound at Low Mach Numbers

A method of minimizing numerical errors, and improving nonlinear stability and accuracy associated with low Mach number computational aeroacoustics (CAA) is proposed. The method consists of two levels. From the governing equation level, we condition the Euler equations in two steps. The first step is to split the inviscid flux derivatives into a conservative and a non-conservative portion that satisfies a so called generalized energy estimate. This involves the symmetrization of the Euler equations via a transformation of variables that are functions of the physical entropy. Owing to the large disparity of acoustic and stagnation quantities in low Mach number aeroacoustics, the second step is to reformulate the split Euler equations in perturbation form with the new unknowns as the small changes of the conservative variables with respect to their large stagnation values. From the numerical scheme level, a stable sixth-order central interior scheme with a third-order boundary schemes that satisfies the discrete analogue of the integration-by-parts procedure used in the continuous energy estimate (summation-by-parts property) is employed.

Mueller, B.↗
DOE OSTI2025

Yttrium Contenting Compositionally Complex Medium-Entropy Li-Garnet Electrolyte with Improved Ionic Conductivity

The compositionally complex medium/high-entropy design concept can greatly expand the categories and affect the properties of the materials. With such a designing concept, a medium-entropy Li-garnet electrolyte with appropriate yttrium content (formula Li 6.6 La 3 ZrNb 0.3 Ta 0.3 Hf 0.3 Y 0.1 O 12 ) shows a record-high ionic conductivity of ∼5.7 × 10 –4 S/cm, the highest reported for any single-site substituted high/medium-entropy Li-garnet. The assembled Li metal symmetric cells also show stable long-term cycling (0.1 mA/cm 2 for over 200 h). Neutron powder diffraction and Rietveld refinement results indicate that a competing conduction mechanism between (1) occupancy on high mobility of 96h sites and (2) the associated site vacancies and the bond length requires an appropriate content of Y for enhanced ionic conductivity. Li-ion hopping through the bottleneck can also contribute to the conductivity. Finally, density functional theory and Born–Oppenheimer molecular dynamics simulations also indicate the high mobility and number of hopping transitions of Li ions, contributing to the high ionic conductivity.

Li-garnet↗
DOE OSTI2024

High-pressure phase transition in 3-D printed nanolamellar high-entropy alloy by imaging and simulation insights

Abstract We report on the high-resolution imaging and molecular dynamics simulations of a 3D-printed eutectic high-entropy alloy (EHEA) Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 consisting of nanolamellar BCC and FCC phases. The direct lattice imaging of 3D-printed samples shows the Kurdjumov–Sachs (K–S) orientation relation {111} FCC parallel to {110} BCC planes in the dual-phase lamellae. Unlike traditional iron and steels, this alloy shows an irreversible BCC-to-FCC phase transformation under high pressures. The nanolamellar morphology is maintained after pressure cycling to 30 GPa, and nano-diffraction studies show both layers to be in the FCC phase. The chemical compositions of the dual-phase lamellae after pressure recovery remain unchanged, suggesting a diffusion-less BCC–FCC transformation in this EHEA. The lattice imaging of the pressure-recovered sample does not show any specific orientation relation between the two resulting FCC phases, indicating that many grain orientations are produced during the BCC–FCC phase transformation. Molecular dynamics simulations on phase transformation in a nanolamellar BCC/FCC in K–S orientation show that phase transformation from BCC to FCC is completed under high pressures, and the FCC phase is retained on decompression aided by the stable interfaces. Our work elucidates the irreversible phase transformation under static compression, providing an understanding of the orientation relationships in 3-D printed EHEA under high pressures.

3-D Printing↗
NASA NTRS1991

Atomic force microscope studies of fullerene films - Highly stable C60 fcc (311) free surfaces

Atomic force microscopy and X-ray diffractometry were used to study 1500 A-thick films of pure C60 grown by sublimation in ultrahigh vacuum onto a CaF2 (111) substrte. Topographs of the films did not reveal the expected close-packed structures, but they showed instead large regions that correspond to a face-centered cubic (311) surface and distortions of this surface. The open (311) structure may have a relatively low free energy because the low packing density contributes to a high entropy of the exposed surface.

Snyder, Eric J.↗
DOE OSTI2025

Bayesian optimization of entropy-stabilized metal fluoride conversion cathodes and their synthesis

Fluoride-based conversion cathodes are promising for next-generation Li ion batteries because of their high voltage and energy densities. High entropy earth abundant fluoride cathodes are attractive for sustainable battery because of the potentially higher cycling stability. While Ni and Co containing equimolar alloys stabilized by high entropy were considered previously, Ni and Co free non-equimolar metal alloy compositions might offer new opportunities to increase materials stability and average voltage. This opportunity was pursued using Bayesian optimization of average voltage for the computational prediction of (Fe x1 Cu x2 Zn x3 Mn x4 Mg x5 )F 2 cathode chemistries. Theoretical voltage, room temperature free energy, and electronic structure of potentially high voltage compositions were computed using density functional theory calculations. Here, the experimental realization of non-equimolar quinary Co and Ni free fluorides with stable rutile single phase and improved conversion reaction voltage by up to 28 % compared to the equimolar alloy demonstrated the power of Bayesian optimization methods for the computationally guided experimental synthesis of fluoride cathodes. Finally, non-equimolar cathode chemistries were found with cycling stability superior to known multi-element fluorides.

25 ENERGY STORAGE↗
DOE OSTI2024

Artificial-Intelligence Aided Design and Synthesis of Novel Layered 2D Multi-Principal Element Materials for Energy Storage (Final Report)

This DOE-EPSCoR project aimed to predict, synthesize, and characterize novel layered two-dimensional (2D) high-entropy materials (HEMs). These 2D-HEMs, composed of multiple principal elements in nearly equal concentrations, are distinct from traditional 2D materials (typically containing two or three elements) and conventional alloys (dominated by a single primary element with minor secondary additions). Their unique structural and compositional features enable significant lattice strain accommodation, resulting in enhanced electrode performance and potential applications in catalysis, hydrogen storage, sensing, quantum information technologies, and flexible electronics. The research focused on addressing four fundamental questions: (i) What combinations of elements can form stable and synthesizable 2D-HEMs? (ii) What mechanisms drive the stability and synthesizability of crystalline single-phase 2D-HEMs? (iii) How do local chemical disorder and defects influence the macroscopic electronic and mechanical properties? and (iv) What charge storage mechanisms are active in selectively synthesized 2D-HEMs for battery and supercapacitor electrode applications? To achieve these goals, the project employed an integrated theory-experiment approach, incorporating high-throughput first-principles calculations, theoretical modeling, data mining, experimental synthesis, and advanced characterization techniques. The advanced computing resources and state-of-the-art experimental characterization facilities at Oak Ridge National Laboratory (ORNL) were leveraged through collaboration. Beyond scientific advancements, the project contributed to workforce development. Two postdoctoral researchers and three graduate students at the University of Maine were trained through co-advising by ORNL scientists and collaborative interactions, strengthening their expertise in cutting-edge materials science.

36 MATERIALS SCIENCE↗
NASA NTRS1990

An upwind-biased, point-implicit relaxation algorithm for viscous, compressible perfect-gas flows

An upwind-biased, point-implicit relaxation algorithm for obtaining the numerical solution to the governing equations for three-dimensional, viscous, compressible, perfect-gas flows is described. The algorithm is derived using a finite-volume formulation in which the inviscid components of flux across cell walls are described with Roe's averaging and Harten's entropy fix with second-order corrections based on Yee's Symmetric Total Variation Diminishing scheme. Viscous terms are discretized using central differences. The relaxation strategy is well suited for computers employing either vector or parallel architectures. It is also well suited to the numerical solution of the governing equations on unstructured grids. Because of the point-implicit relaxation strategy, the algorithm remains stable at large Courant numbers without the necessity of solving large, block tri-diagonal systems. Convergence rates and grid refinement studies are conducted for Mach 5 flow through an inlet with a 10 deg compression ramp and Mach 14 flow over a 15 deg ramp. Predictions for pressure distributions, surface heating, and aerodynamics coefficients compare well with experiment data for Mach 10 flow over a blunt body.

Gnoffo, Peter A.↗