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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys

Aqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple kinetic factors simultaneously. To this end, we combine experiments with a first-principles-derived, multiscale computational framework that transcends thermodynamic descriptions to explicitly simulate the kinetic evolution of surface oxides of Ni-Cr alloys as a function of composition, temperature, pH, and applied voltage. In the absence of pitting, we identify three distinct voltage regimes, which are kinetically dominated by oxide growth, dissolution, and competitive dissolution and reprecipitation. Evolving compositional gradients and oxide thickness are revealed, including a transition between a metastable Ni-Cr mixed oxide and a thick, porous Ni-dominated oxide. Beyond elucidating the underlying physics, we highlight the need for competing kinetics in models to properly predict the transition from passivation to corrosion. Our results provide a key step towards co-design of alloy composition alongside environmental conditions for sustainable use across a variety of critical energy and infrastructure applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Linear complexions enable unprecedented ductility retention in neutron irradiated ferritic steel

Herein, the operando formation of Si-enriched linear complexions during neutron irradiation enables Grade 91 ferritic steel to overcome the strength–ductility tradeoff, one of the most critical life-limiting challenges facing nuclear structural alloys. Linear complexions are a distinct yet confined chemical and structural state at a dislocation, which are rarely reported in engineering alloys. Ferritic steels are amongst the most ubiquitous engineering alloys for current and future nuclear components, but they are susceptible to irradiation hardening and embrittlement. Here, exceptional ductility retention exceeding 90% of pre-irradiation levels is obtained in Grade 91 synthesized using powder metallurgy with hot isostatic pressing (PM-HIP). Powder processing artifacts promote a high density of screw dislocation arrays, on which β-FeSi 2 linear complexions form due to Si segregation during irradiation. Screw dislocation dipoles undergo pinning and unpinning on linear complexions, resulting in extended yielding and significant ductility retention post-irradiation. These findings represent a significant advancement toward design of alloys and manufacturing processes that can autonomously self-regulate their microstructural resilience in-operando during irradiation, enabling exceptional ductility rather than embrittlement.

Chatterjee, Arya [University of Illinois, Urbana, ↗
NASA NTRS2003

Reusable Solid Rocket Motor Nozzle Joint 5 Redesign

Torque tension testing of a newly designed Reusable Solid Rocket Motor nozzle bolted assembly was successfully completed. Test results showed that the 3-sigma preload variation was as expected at the required input torque level and the preload relaxation were within the engineering limits. A shim installation technique was demonstrated as a simple process to fill a shear lip gap between nozzle housings in the joint region. A new automated torque system was successfully demonstrated in this test. This torque control tool was found to be very precise and accurate. The bolted assembly performance was further evaluated using the Nozzle Structural Test Bed. Both current socket head cap screw and proposed multiphase alloy bolt configurations were tested. Results indicated that joint skip and bolt bending were significantly reduced with the new multiphase alloy bolt design. This paper summarizes all the test results completed to date.

Lui, R. C.↗
NASA NTRS1961

Effect of a Load-Alleviating Structure on the Landing Behavior of a Reentry-Capsule Model

Model tests have been made to determine the landing-impact characteristics of a parachute-supported reentry capsule that had a compliable metal structure as a load-alleviating device. A 1/6-scale dynamic model having compliable aluminum-alloy legs designed to give a low onset rate of acceleration on impact was tested at flight-path angles of 90 degrees ( vertical ) and 35 deg, at a vertical velocity of 30 ft/sec ( full scale), and at contact attitudes of 0 deg and +/-30 deg. Landings were made on concrete, sand, and water. The maximum acceleration encountered was approximately 35g and the maximum onset rate was 2,000 g/sec. on concrete a t the 55 deg flight-path, f30 contact-attitude conditions; therefore, load-alleviating devices on the canister end of the model would be required. To evaluate the scaling characteristics of compliable metal structures, models were tested with 1/4.1-scale and full-scale aluminum-alloy legs. The maximum vertical accelerations and strokes obtained from tests of the 1/4.1-scale and full-scale legs were the same within the recording accuracy of the equipment. Acceleration time histories for the 90 degree flight-path, 0 deg contact-attitude condition were computed and are in good agreement with the experimental results.

Hoffman, Edward L.↗
DOE OSTI2025

A highly wear resistant nanostructured bainitic steel with accelerated transformation kinetics

A coupled Calculation of Phase Diagrams (CALPHAD), machine learning, and data mining approach was used to design a new, highly wear-resistant nanostructured bainitic steel. Arc melting of the designed compositions, dilatometry, and advanced microscopy indicate that the designed steel had a nanoscale dual-phase structure of ferrite and austenite (approximately 50 nm) with kinetics 7x faster for the onset of bainite and 2x faster for complete transformation. Under dry sliding conditions using the current state-of-the-art AISI 52100 bearing steel as the counter sample, the designed steel little to no wear, indicating its potential for applications in high-wear service conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Methanol Partial Oxidation on Cu(111) and PtCu(111) Single-Atom Alloy Surfaces: Effect of Surface Oxygen Coverage on Selectivity

The selective oxidation of methanol to formaldehyde on Cu surfaces is an important and well-studied reaction. However, a systematic analysis of product selectivity as a function of oxygen coverage on Cu(111) and Cu-based single-atom alloys (SAAs) has not been previously reported. In this work, we present a comprehensive investigation of deuterated methanol (CD 3 OH) partial oxidation on Cu(111) and 1% PtCu(111) SAA surfaces as a function of preadsorbed oxygen coverage. Temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS) reveal that isolated Pt atoms inhibit the initial surface oxidation of Cu(111) under low oxygen exposures. Despite this difference in oxidation kinetics, the product selectivity remains largely unaffected: on both Cu(111) and PtCu(111), formaldehyde (CD 2 O) is the predominant partial oxidation product over a broad range of oxygen coverages. The selectivity toward formaldehyde peaks at intermediate oxygen coverages (∼0.3 monolayers, ML), indicating the existence of an optimal oxygen loading for partial oxidation. Notably, the similar product selectivities on Cu(111) and PtCu(111) over a range of surface oxygen coverage indicate that Pt single atoms do not significantly alter the reaction pathway or shift the optimal oxygen coverage for formaldehyde formation. Control experiments confirm that Cu(111) is unreactive toward methanol in the absence of oxygen, while PtCu(111) surfaces produce a small amount of formaldehyde even when oxygen is not preadsorbed, indicating that isolated Pt atoms facilitate O−H activation at below 150 K, leading to H 2 desorption, followed by C−D activation at higher temperatures (∼350 K). Density functional theory (DFT)-based calculations show that Pt atoms increase the O 2 dissociation barrier relative to Cu(111), consistent with the observed inhibition of oxidation at low exposures. Overall, this work provides the first detailed selectivity map for methanol oxidation on oxidized Cu(111) and PtCu(111) SAA surfaces. By linking classical mechanistic insights such as methoxy- and formate-mediated pathways with single-atom alloy catalyst design, this work demonstrates that while Pt substitution modulates the oxidation kinetics and oxygen binding, the overall selectivity toward formaldehyde is governed primarily by oxygen coverage. These findings underscore the potential of isolated dopants to tune surface oxidation behavior without compromising the intrinsic partial oxidation selectivity of copper-based catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

MX precipitate behavior in an irradiated advanced Fe-9Cr steel: Self-ion irradiation effects on phase stability

In an effort to optimize Fe-9Cr reduced activation ferritic/martensitic (RAFM) steels and to inform the design and operation of fusion reactors, this work represents the first in a series of cohesive studies dedicated to the evolution of MX-TiC precipitates under accelerated single and dual ion irradiations. This study investigates CNA9, a simplified Fe-9Cr RAFM steel featuring initial MX-TiC precipitate densities of (2.3±0.3)×10²¹ m⁻³. This material was subjected to single self-ion irradiation at damage levels ranging from 1 to 100 displacements per atom (dpa) over a temperature range of 300 to 600°C, with a nominal dose rate of 7×10⁻⁴ dpa/s. Irradiation-induced coarsening was observed, as evidenced by statistically significant increases in mean diameter sizes, at 15 dpa at both 500°C and 600°C, whereas no coarsening was noted at 300°C or 400°C. Further, complete dissolution of precipitates occurred at damage levels of 50 and 100 dpa across the two temperatures tested (300°C and 500°C) while no significant changes were observed at any doses below 15 dpa at 500°C. Experimentally parameterized recoil resolution modeling suggests that the observed radiation stability of MX-TiC precipitates is intricately linked to diffusional changes of solutes resulting from the co-evolution of microstructural features within the experiments. The findings align with current theoretical perspectives on radiation-induced precipitate stability in complex alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Splat Quenching as a High Throughput Rapid Solidification Testing Method for Developing Additive Manufacturing Alloys

Splat quenching as a high throughput rapid solidification screening tool is evaluated. Samples were made using known alloys (SS316, IN625, Ti-5553) to evaluate and establish the microstructures for a variety of alloy systems as well as the predicted cooling rates. The samples are inductively heated and levitated prior to being struck between two platens that produce a high contact pressure and a thin sample resulting in cooling rates on the order of 10 6 to 10 7 K/s. Process parameters were evaluated with analytical models in addition to numerical simulations to provide an effect of process variables such as substrate material, melt superheat, and platen velocity on the resulting solidification. The splat thickness was found to be controlled by platen velocity, melt superheat, as well as the feedstock volume. The sample thickness is the key controlling factor for varying the average cooling rate experienced by the splat quenched sample. The splat quenching techniques can reach regions of rapid solidification space that meet and exceed laser and electron beam techniques across the sample. In conclusion, the results of the study provide a useful foundation in understanding the splat quenching technique and its potential as a low effort tool to explore rapid solidification effects on alloys.

Alloy Design↗
DOE OSTI2026

A modified scheil approach for nucleation-dependent solidification pathways

As-solidified microstructures of near-eutectic alloys often contain multiple primary phases that are not expected from equilibrium phase diagrams. Such microstructures are caused by cooling-rate-dependent solidification pathways, a factor not captured by the Scheil–Gulliver model or variations thereof. Here, we present a model and algorithm that incorporate the critical nucleation undercooling for each solid phase into the Scheil–Gulliver model. We hypothesize that the non-equilibrium microstructure formation is primarily governed by a nucleation-competition mechanism. This mechanism accounts for both stable/metastable phase selection and primary-phase formation within eutectic regions driven by asymmetric nucleation barriers. The model is validated against a hypereutectic Al-Fe alloy, where it successfully reproduces the observed microstructural constituents, revealing the key dependencies of solidification microstructure on nucleation kinetics. Applicability to multicomponent systems is demonstrated through a hypereutectic Al–Fe–Si ternary alloy, where the model successfully predicts divorced eutectic microstructures and the associated oscillatory solidification pathways along univariant lines. As a result, the proposed framework establishes a nucleation-dependent computational approach for interpreting and predicting solidification microstructures.

Alloy design↗
DOE OSTI2024

Machine Learning Accelerated First-Principles Study of the Hydrodeoxygenation of Propanoic Acid

The complex reaction network of catalytic biomass conversions often involves hundreds of surface intermediates and thousands of reaction steps, greatly hindering the rational design of metal catalysts for these conversions. Here, we present a framework of machine learning (ML)-accelerated first-principles studies for the hydrodeoxygenation (HDO) of propanoic acid over transition metal surfaces. The microkinetic model (MKM) is initially parametrized by ML-predicted energies and iteratively improved by identifying the rate-determining species and steps (RDS), computing their energies by density functional theory (DFT), and reparameterizing the MKM until all the RDS are computed by DFT. The Gaussian process (GP) model performs significantly better than the linear ridge regression model for predicting both the adsorption free energies and transition state free energies. Parameterized with energies from the GP model, only 5–20% of the full reaction network has to be computed by DFT for the MKM to possess DFT-level accuracy for the TOF and dominant reaction pathway. While the linear ridge regression model performs worse than the GP model, its performance is greatly improved when only transition states are predicted by the regression model and adsorption energies are computed by DFT. Overall, we find that a high accuracy in adsorption free energies is more important for a reliable MKM than a high accuracy in TS free energies. Lastly, based on the GP model with GOH and GCHCHCO as catalyst descriptors, we build two-dimensional volcano plots in activity and selectivity that can help design promising alloy catalysts for HDO reactions of organic acids.

adsorption↗
NASA NTRS1979

High-gradient continuous-casting furnace

High gradient allows rapid growth rates in directionally-solidified eutectic alloys. Furnace design permits cost reductions in directional solidification process through its increased solidification rates, which reduces melt/mold interaction. It produces structural engineering materials for any application requiring properties directionally-solidified eutectic materials.

Scheuermann, C. M.↗
NASA NTRS1996

Designing Ni- and Co-Base Superalloys To Resist Oxidation

Analysis of experimental cyclic-oxidation data yields quantitative design criterion. Equation characterizing abilities of superalloys to resist oxidation at high temperatures proves useful for designing new alloy compositions to resist oxidation. Rates tendency to become oxidized in terms of single attack parameter, K(a), as function of composition and temperature: decrease in K(a) signifies increase in resistance to oxidation.

Barrett, Charles A.↗
NASA NTRS1947

The Distribution of Loads on Rivets Connecting a Plate to a Beam under Transverse Loads

This report gives theoretical discussion of the distribution of leads on rivets connecting a plate to a beam under transverse leads. Two methods of solution are given which are applicable to loads up to the limit of proportionality; in the first the rivets are treated as discrete members, and in the second they are replaced by a continuous system of jointing. A method of solution is also given which is applicable to the case when nonlinear deformations occur in the rivets and the plate, but not in the beam. The methods are illustrated by numerical examples, and these show that the loads carried by the rivets and the plate are less than the values given by classical theory, which does not take into account the slip of the rivets, even below the limit of proportionality. The difference is considerably accentuated when nonlinear deformations occur in the restructure and the beam then carries the greater portion of the bending moment. If the material of the beam has a higher proportional limit and a higher ultimate strength than the material of the plate, there is thus a transfer of load from weaker to stronger material, and this is to the advantage of the structure. The methods given are of simple application and are recommended for use in the design of light-alloy structures when the design lead is likely to be above the proportional limit.

Vogt, F.↗
NASA NTRS2004

Conductivity of GRCop-42 Alloy Enhanced

GRCop-84, a material developed at the NASA Glenn Research Center, has shown considerable promise for staged combustion rocket engine cycles such as the Space Shuttle Main Engine. However, for an expander cycle rocket engine, the transfer of heat to the fuel is a paramount factor in determining the efficiency of the engine. Examples of current and potential future expander cycle rocket engines are the Pratt & Whitney RL-10, RL-60, and RLX engines. Development of a higher conductivity version of GRCop-84 was undertaken to meet these needs. All expander cycle engines need a main combustion chamber liner with the maximum possible thermal conductivity. In an effort at Glenn to trade some of the greatly increased mechanical properties of GRCop-84 for improved thermal conductivity, the amounts of chromium and niobium were halved. The new Cu-4 at.% Cr-2 at.% Nb alloy was designated GRCop-42.

Ellis, David L.↗
NASA NTRS1961

Effect of Load-Alleviating Structure on the Landing Behavior of a Reentry-Capsule Model

Model tests have been made to determine the landing-impact characteristics of a parachute-supported reentry capsule that had a compliable metal structure as a load-alleviating device. A 1/6-scale dynamic model having compliable aluminum-alloy legs designed to give a low onset rate of acceleration on impact was tested at flight-path angles of 90 degrees (vertical) and 35 degrees, at a vertical velocity of 30 ft/sec (full scale), and at contact attitudes of 0 degrees and +/-30 degrees. Landings were made on concrete, sand, and water.

[Division] Structures↗
NASA NTRS2025

Physics-Based Modeling and Simulation of Self-Reacting Friction Stir Welding Using Computational Fluid Dynamics

A physics-based model was developed to simulate the behavior of material in a self-reacting friction stir welding (SR-FSW) process for the joining of metals. This steady-state model builds upon fundamental computational fluid dynamic (CFD) principles within Ansys Fluent to solve the discretized equations. The effective viscosity is calculated using a viscoplastic model using a Sheppard-Wright formulation of flow stress. Numerous advancements have been made in the incorporated physics including (1) temperature-dependent material properties; (2) locally adaptable flow and thermal boundary conditions; and (3) adapting material properties in nugget in response to microstructural changes. Simulation strategies to accelerate computation and improve numerical stability include adapting the mesh refinement and solver relaxation factors during simulation. The result is a highly robust and computationally efficient model capable of providing the material flow and temperature history across the domain. As material history determines the local microstructure and ultimately weld strength, an accurate and detailed physics-based model has the potential to accelerate SR-FSW process development. The model is highly adaptable to changes in process parameters, tool design, or alloy.

Process Modeling↗