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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Catalytic enhancement in the performance of the microscopic two-stroke heat engine

Here we consider a model of heat engine operating in the microscopic regime: the two-stroke engine. It produces work and exchanges heat in two discrete strokes that are separated in time. The working body of the engine consists of two d-level systems initialized in thermal states at two distinct temperatures. Additionally, an auxiliary nonequilibrium system called catalyst may be incorporated with the working body of the engine, provided the state of the catalyst remains unchanged after the completion of a thermodynamic cycle. This ensures that the work produced by the engine arises solely from the temperature difference. Upon establishing the rigorous thermodynamic framework, we characterize twofold improvement stemming from the inclusion of a catalyst. Firstly, we prove that in the noncatalytic scenario, the optimal efficiency of the two-stroke heat engine with a working body composed of two-level systems is given by the Otto efficiency, which can be surpassed by incorporating a catalyst with the working body. Secondly, we show that incorporating a catalyst allows the engine to operate in frequency and temperature regimes that are not accessible for noncatalytic two-stroke engines. We conclude with a general conjecture about the advantage brought by a catalyst: including the catalyst with the working body always allows to improve efficiency over the noncatalytic scenario for any microscopic two-stroke heat engines. We prove this conjecture for two-stroke engines where the working body is composed of two d-level systems initialized in thermal states at two distinct temperatures, as long as the final joint state leading to optimal efficiency in the noncatalytic scenario is not a product state, or at least one of the d-level system is not thermal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Design, Processing, and Properties of WTaCrV-Hf Multi-principal Element Alloys

Refractory multi-principal element alloys are candidates for high-temperature structural components due, in part, to their high strength and high melting points. Single-phase materials are initially preferred for isotropic material properties as a function of time and temperature in service conditions. This work outlines a computational rank-ordering and experimental validation methodology for single-phase body-centered-cubic phase stability in WTaCrV-Hf alloys using order–disorder transition temperature. Eight compositions were fabricated by arc-melting and heat-treated at 1400 °C for 24 hrs. X-ray diffraction, energy-dispersive x-ray spectroscopy, and Vickers hardness testing showed alloys with order–disorder transition temperatures below 600 °C formed a single-phase body-centered-cubic structure during solidification and remained single-phase after heat-treatment. The sample possessing the lowest order–disorder transition temperature exhibited slip traces suggestive of room-temperature plastic deformation under Vickers indentation, with both heat-treated single-phase samples exhibiting hardnesses over 800 HV with little cracking compared to tungsten. These results establish order–disorder transition temperature as a viable predictive parameter for multi-principal element alloy phase stability. The methodology outlined in this work provides a framework for future design, fabrication, and characterization of high-temperature structural multi-principal element alloys.

CALPHAD↗
DOE OSTI2025

Green’s Function Perspective on the Nonlinear Density Response of Quantum Many-Body Systems

We derive equations of motion for higher order density response functions using the theory of thermodynamic Green’s functions. We also derive expressions for the higher order generalized dielectric functions and polarization functions. Moreover, we relate higher order response functions and higher order collision integrals within the Martin–Schwinger hierarchy. We expect our results to be highly relevant to the study of a variety of quantum many-body systems such as matter under extreme temperatures, densities, and pressures.

Density Functional Theory↗
DOE OSTI2024

Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods

Here, we study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5- to 90-GPa pressures using quantum Monte Carlo methods and many-body perturbation theory. In this range, the system changes from a wide-gap molecular insulator to a semiconductor, altering the nature of the excitations from localized to delocalized. Computed gaps and spectra agree with experiments, proving the ability to predict accurately band gaps of many-body systems in the presence of nuclear quantum and thermal effects.

08 HYDROGEN↗
DOE OSTI2025

The evaporation of black holes in supergravity

In supergravity, charged rotating black holes are generically driven towards becoming extremal and supersymmetric through the emission of Hawking radiation. Eventually, as the black hole approaches the BPS bound and is close to becoming supersymmetric, quantum gravity corrections become critical to describing the emission of Hawking radiation, making the QFT in curved spacetime approximation inaccurate. In this paper, we compute how such quantum gravity corrections affect the spectrum of Hawking radiation for black holes in $\mathcal{N}$ = 2 supergravity in flatspace. We show that due to such corrections, the spectrum of emitted Hawking radiation for both spin-0 and spin-1/2 particles deviates drastically at low temperatures from the naively expected black-body spectrum. Rather remarkably, the spectrum exhibits a discrete emission line from direct transitions from near-BPS to BPS states, providing the first controlled example where the discreteness of the black hole energies is visible in the emitted Hawking radiation. Similar quantum gravity effects drastically modify the absorption cross-section: BPS black holes are transparent to certain frequencies, while near-BPS black holes appear much larger than the semi-classical prediction.

AdS-CFT Correspondence↗
DOE OSTI2025

Design of novel refractory equiatomic multi-principal elemental alloys based on Mo-Nb-Ti system for Gen IV reactor applications

Excellent irradiation damage resistance demonstrated by multi-principal elemental alloys (MPEAs) has sparked significant interest among researchers, prompting exploration into their vast compositional space, to validate their suitability for nuclear applications. A combined approach of thermodynamic and empirical parameters calculations alongside CALPHAD (CALculation of PHAse Diagrams) for phase formation predictions enable high-throughput material selection for sophisticated applications like nuclear, overcoming laborious and time-consuming experiments. Key thermodynamic and empirical parameters for eight novel equiatomic MPEAs, based on seven low thermal neutron cross section refractory elements, for predicting phase formation were calculated, and equilibrium and non-equilibrium simulations in CALPHAD were employed to comprehensively model the systems. Pseudo binary phase diagram simulations showed that Zr, V or equiatomic CrV additions to the base MoNbTi alloy (MoNbTi-Zr, MoNbTi-V and MoNbTi-CrV alloys) favor the formation of isomorphous body-centered cubic (BCC) phase at high temperatures, while Cr, Al, equiatomic ZrV, or equiatomic CrAl additions (MoNbTi-Cr, MoNbTi-Al, MoNbTi-ZrV or MoNbTi-CrAl alloys) limit the solubility of them. Equilibrium CALPHAD simulations at 750 oC were consistent with XRD results on MoNbTi, MoNbTiZr and MoNbTiCr alloys, and partially for others. Notably, elemental segregation observed in the backscattered electron (BSE) scanning electron microscopy (SEM) images of the alloys was accurately simulated through non-equilibrium Scheil solidification calculations in CALPHAD, further verified by experiments. The precipitation of TiCr2 Laves phase in Cr containing MoNbTiCr and MoNbTiCrAl was accurately predicted while discrepancies were noted in MoNbTiCrV. The equilibrium simulations also provided insights into phase compositions at specific temperatures offering a pathway for tailoring the desired microstructure and properties of these systems. Empirical parameters calculations successfully predicted random solid solution in the base MoNbTi alloy, and with an exception in MoNbTiV and MoNbTiAl, predicted intermetallic precipitation in the rest, especially, Laves phase precipitation in Cr containing alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Rationalization of the tensile creep behavior of the Nb45Ta25Ti15Hf15 bcc refractory complex concentrated alloy using Rao-Suzuki screw dislocation glide model

Published experimental tensile creep data for refractory body-centered cubic alloy Nb45Ta25Ti15Hf15 (NTTH) at temperatures ranging from 850–950 °C and applied tensile stresses 50–300 MPa are analyzed using the Rao-Suzuki screw dislocation glide model of solid solution strengthening. It is shown that the experimental creep data as well as transmission electron microscopy observations of post- creep deformation dislocation microstructure are in agreement with the model results. This suggests that the creep deformation of NTTH at 850–950 °C is controlled by screw dislocation glide.

Rao, Satish I↗
DOE OSTI2024

Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on phenomenological models of the underlying physics, whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and stress. This tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress, temperature, and local environment, such as body-centered cubic crystals (BCC) metals and alloys. In this paper, we present a novel, uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations, using Graph Neural Networks (GNN) with a physics-informed architecture. We demonstrate that this Physics-informed Graph Neural Network (PI-GNN) framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Translation of "Contribution a l'etude du diagramme pression-temperature du beryllium pur" (Contribution to the Study of the Pressure-Temperature Diagram of Pure Beryllium)

An unusual feature of beryllium’s phase diagram is the transition from a hexagonal close packed (hcp, or α) to a body-centered cubic (bcc, or β) structure ~20 K below the normal melting temperature of T melt ≈ 1560 K. An early thermal analysis of 99.7% pure Be found two arrests1 : one at 1533-1536 K and another at 1551-1557 K. Without ruling out an allotropic transformation in Be itself, Sloman attributed the first of these to solidification of a Be-BeO eutectic. Losano observed only the higher of the two in 99.962% Be, seeming to confirm the notion that the lower feature was an artifact of impurity. Teitel (99.4%) also measured two arrests and attributed the lower to impurity, but questioned whether oxygen was the culprit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110). 2. Kinetics

Ammonia (NH 3 ) is an energy-rich molecule that is routinely synthesized from nitrogen (N 2 ) and hydrogen (H 2 ). NH 3 ’s more favorable physical properties compared to H 2 suggests it may offer a way to more conveniently store, transport, and, when needed, extract H 2 via thermal decomposition. However, the high kinetic barrier and endoergicity to decompose to H 2 and N 2 require high temperatures. The standard reaction free energy indicates nearly 100% thermodynamic conversion to the diatomic molecules only at ~673 K and higher. However, even at these temperatures, a catalyst, e.g., iron (Fe), is needed for favorable kinetic conversion. Here, in this study, we explore via density functional theory the kinetics of NH 3 decomposition on the most stable facet of body-centered cubic Fe, namely, (110), under typical high-temperature and finite-pressure operando conditions. We predict coverage-dependent energetics of elementary surface reactions, often neglected in atomic-scale modeling. From these models, we find the recombinative desorption of adsorbed N as N 2 is rate-determining at 573.15–773.15 K and even at an extreme case of 1173.15 K. From microkinetic modeling, we find that the steady-state turnover frequencies (TOFs) for N 2 and H 2 generation rates (r$_{H_2}$) depend exponentially on temperature. The catalyst achieves a steady-state TOF of 36.4 s –1 and an r$_{H_2}$ of 0.107 μmol cm –2 s –1 for a feed of 1.8 bar NH 3 with 0.2 bar H 2 at 1173.15 K. However, at 773.15 K, with the same feed composition and velocity, the steady-state TOF and r$_{H_2}$ decrease to 0.14 s –1 and 4.10 × 10 –4 μmol cm –2 s –1 , respectively, as the process is significantly hindered by slow N 2 desorption. Although at first glance counterintuitive, our simulations suggest that surface modifications that reduce Fe’s reactivity toward NH x species should enhance its overall NH 3 decomposition activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization

Here, in this work, the melting phase transitions of Fe n nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points and energetic melting points (temperatures of maximum heat capacity, C v ) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Shock equation of state experiments in MgO up to 1.5 TPa and the effects of optical depth on temperature determination

Laser-driven shock compression enables an experimental study of phase transitions at unprecedented pressures and temperatures. One example is the shock Hugoniot of magnesium oxide (MgO), which crosses the B1–B2-liquid triple point at 400–600 GPa, 10 000–13 000 K (0.86–1.12 eV). MgO is a major component within the mantles of terrestrial planets and has long been a focus of high-pressure research. Here, we combine time-resolved velocimetry and pyrometry measurements with a decaying shock platform to obtain pressure–temperature data on MgO from 300 to 1500 GPa and 9000 to 50 000 K. Pressure–temperature–density Hugoniot data are reported at 1500 GPa. These data represent the near-instantaneous response of an MgO [100] single crystal to shock compression. We report on a prominent temperature anomaly between 400 and 460 GPa, in general agreement with previous shock studies, and draw comparison with equation-of-state models. We provide a detailed analysis of the decaying shock compression platform, including a treatment of a pressure-dependent optical depth near the shock front. We show that if the optical depth of the shocked material is larger than 1 μm, treating the shock front as an optically thick gray body will lead to a noticeable overestimation of the shock temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bonding of vanadium- and Iron-based alloys as interlayers for plasma-facing and structural materials in fusion systems

Vanadium alloys and FeCrAl were investigated as interlayers between tungsten and reduced activation ferritic martensitic steel for fusion system components to avoid formation of intermetallic phase at operating temperatures between 550 and 1100 °C, while maintaining a body centered cubic phase throughout the interface. Physical and mechanical properties need to be graded between tungsten and steel, but recent results showed a significant hardness increase at the FeCrAl to vanadium alloy interface. Here, a sintered sample of these alloys was annealed for extended time, and the microstructure was investigated to provide a better understanding of the phenomena. A comparison with an additively manufactured interface of the same material is provided. An unexpected L2 1 intermetallic phase formation has been revealed using microscopy and synchrotron techniques and will inform future additive manufacturing approaches of the interface. A Cr layer interface as a preliminary solution was proposed between the Vanadium alloy and FeCrAl alloy interface.

Additive manufacturing↗
DOE OSTI2025

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates

Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and sub- sequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here, we extend the framework of vibrational dynamical mean-field theory (VDMFT) to calculate temperature-dependent thermal transport properties of solids using a many-body Green’s function approach. When applied to a coarse-grained description of 𝑋 8 Ga 16 Ge 30 , where 𝑋= Ba, Sr, we find that nonresonant scattering between cage acoustic modes and rattling modes leads to a reduction of acoustic phonon lifetimes and thus thermal conductivities. Moreover, we find that the moderate temperature dependence of conductivities above 300 K, which is consistent with experimental measurements, cannot be reproduced by textbook perturbation theory calculations, which predict a 𝑇 −1 dependence. Therefore, we suggest that nonperturbative anharmonic effects, including four- and higher-phonon scattering processes, are responsible for the ultralow thermal conductivities of type-I clathrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Temperature and dose effects on dislocation loops in self-ion irradiated high-purity iron

Body-centered cubic (BCC) Fe-based alloys are promising candidate materials for advanced nuclear reactors. However, a detailed understanding of irradiation induced dislocation loop microstructure development remains unresolved. It is a widespread belief that 〈001〉 loops become increasingly favorable over ½〈111〉 loops as irradiation temperature rises above ∼300 C. Unfortunately, the temperature effects on 〈001〉 loop have been primarily examined in in-situ irradiation on TEM thin foils but poorly explored on bulk Fe due to exceedingly limited experimental studies on bulk specimens, raising concerns about the potential influence of TEM thin foil artifacts on observed results. Here, in this study, we conducted experiments on ultra-high purity BCC Fe specimens irradiated with 6.7–8 MeV Fe ions over a wide temperature range on bulk samples. We investigated the effects of temperature (T irr = 250–500 °C), dose rate (10⁻⁵ to 10⁻³ dpa/s), and dose (0.35 to 3.5 dpa) on the formation and evolution of 〈001〉 and ½〈111〉 loops as well as cavity (void) formation. Post-irradiation Burgers vector analysis via g•b method on dislocation segments and loops revealed that 〈001〉 loop fraction does not show a monotonic positive correlation with irradiation temperature. Combined with previous and current theoretical as well as experimental findings, we explore the temperature effects on all existing models of 〈001〉 loop formation. We conclude that the prevailing reports regarding the dominance of 〈001〉 loops in Fe at elevated temperatures are mainly attributable to the loss of glissile ½〈111〉 clusters in TEM thin foil experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-Temperature Active Magnetic Bearing Development for Supercritical CO 2 Machinery Applications

Hermetic machinery utilizing gas bearings for MW-scale supercritical CO 2 (sCO 2 ) machinery applications can have significantly lower power loss and enable improved cycle efficiency compared to conventional machinery with oil-lubricated bearings. Active magnetic bearings (AMBs) are another option anticipated to have similar power loss and load capacity to gas bearings as well as offering larger mechanical tolerances, the ability to tune properties, and high reliability due to lack of mechanical wear. AMBs also have proven commercial experience at MW-scale, though environments for high-temperature sCO 2 power cycle machinery conditions are novel. Besides the potential impact of AMBs for sCO 2 turbomachinery, the technology also offers promising benefits for steam and gas turbines for power generation, compressors and expanders for industrial heat and power, and in other oil and gas and space applications. The goals of this project were to conceptual design an AMB and perform material testing. Conceptual designs for radial and thrust AMBs were produced based on a hermetically-sealed sCO 2 machinery waste-heat recovery (WHR) application for sizing and loads, and choosing a target design temperature of 540°C useful for high-temperature sCO 2 turbines for concentrating solar power (CSP) applications. Conceptual designs were initially developed for multiple radial and thrust AMBs with spreadsheet-based calculations before selecting one of each to develop further using higher-fidelity design methods for magnetic and structural performance. It was found that the radial AMB at 540°C was feasible, but the thrust AMB needed to be limited to 315°C for high-speed operation. The decision for a reduced-temperature thrust AMB was the result of several significant conclusions: 1) Hiperco 50A, originally chosen for good magnetic performance at high temperature, had insufficient strength for high-speed operation, so it was replaced with 17-4 PH. 2) The reduced magnetic performance from 17-4 PH yielded a larger bearing size, reducing the strength margin. 3) This ultimately led to a creative design implementing a more-compact E-core topology, compared to the original (conventional) C-core, and an integral shaft-disk with Hirth joint connection. These conceptual designs are unique for the size and temperature in CO 2 , relevant for MW-scale CSP applications. Long term, high temperature test data was generated for several materials, filling a void in the current body of literature. Corrosion and magnetic performance measurements were produced for PM materials (Alnico 5-7C, Alnico 9C, and SmCo) with and without nickel-coating for environments of high-temperature CO 2 up to 550°C at atmospheric pressure and 450°C at 103 bar for up to 6,000 hours. Corrosion measurements were also produced for Hiperco 50, a SM material relevant for AMB laminations, with and without C5 coating. Comparisons were also made for 450°C and 550°C, atmospheric pressure air exposures up to 5,000 hours. Results generally show that coatings can be effective at improving oxidation resistance of the bare materials, and Alnicos generally outperformed SmCo after high-temperature exposure. In addition to technical feasibility demonstrated by the design, economic feasibility was demonstrated by updating the TEA from the reference machine, re-evaluating it with CAPEX and OPEX to reflect estimated changes from process-lubricated bearings to AMBs. AMBs were shown to be comparable in performance to process-lubricated bearings, still showing a notable improvement over conventional machinery architecture with oil-lubricated bearings.

42 ENGINEERING↗
DOE OSTI2026

Creep behavior of high-entropy alloys: A critical review

High-entropy alloys (HEAs) have been extensively investigated during the last two decades. While substantial progress has been made in understanding their phase stability, microstructure, and deformation mechanisms at room and cryogenic temperatures, the long-term creep behavior (>100 h) of HEAs at high temperatures (>0.6 T m , where T m is the melting temperature) remains relatively underexplored. This knowledge gap is critical, as many engineering applications, including those for power generation and propulsion, require materials with good creep resistance to maintain structural integrity over extended service lifetimes. This review provides a focused and critical assessment of the current understanding of high-temperature deformation and creep behavior of HEAs, with particular attention paid to face-centered cubic HEAs and body-centered cubic refractory HEAs. The underlying deformation mechanisms governing their creep response and the influence of phase stability at elevated temperatures are examined in detail. Recent studies reveal mechanistic differences between HEAs and conventional dilute alloys that do not always lead to improved creep resistance belying their initial promise. Based on these findings, we discuss the challenges in designing HEAs for high-temperature structural applications and outline future research directions that may lead to creep-resistant HEAs.

Creep↗
DOE OSTI2024

Thermal diffusion, exhaust gas recirculation and blending effects on lean premixed hydrogen flames

Thermodiffusively-unstable lean premixed hydrogen flames are investigated using two-dimensional direct numerical simulation employing finite-rate chemical kinetics. Three databases are generated focussing on the inclusion of the Soret effect, the recirculation of exhaust gas, and blending with methane. A simple rescaling of a classic thermal diffusion model is presented and shown to mimic multicomponent diffusion with very low computational cost and little-to-no loss in accuracy. It is also shown that a previously developed model for mean local flame speeds in lean premixed hydrogen flames can still be used provided Soret effects are taken into account in one-dimensional calculations. The addition of exhaust gas to the unburned mixture is found to enhance thermodiffusive instability; the primary mechanism for this was shown to be the highly-efficient third-body nature of water, with the reduction of adiabatic flame temperature a second-order effect. Again, the existing mean local flame speed model proved sufficient. Finally, blending with methane was found to reduce the thermodiffusive response of the flame, more so than the existing model suggests, despite adjustment of the fuel Lewis number; an adapted model is presented to account for this.

08 HYDROGEN↗