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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Machine Learning Vacancy Formation Energy in Nickel-Based Superalloys

Thermal vacancies play a critical role in high-temperature Ni-based superalloys and influence various properties such as creep resistance, oxidation, etc. This study systematically investigates the impact of commonly used transition metals (Cr, Co, Fe), refractory metals (Nb, Ta, Mo, W) and other elements (Al, Cu, Ti, Mn) on the thermodynamic stability of 36 binary, 20 ternary, 11 quaternary, 9 quinary, and 3 senary FCC Ni-based alloys covering various elemental combinations. Density functional theory-based studies on Ni-X binary alloys show that higher concentrations of Cr, Nb, Ta, Al, and Ti introduce significant lattice distortions and broaden the distribution of vacancy formation energies (standard deviation up to 0.15 eV). These elements partially donate electrons, reducing their self-consistent chemical potentials relative to single-element reference values and lowering vacancy formation energies, while Co, Fe, Mo, and W show lower charge localization. These trends extend from 3-6 element alloys, where Cr, Nb, and Ta-rich compositions have low-energy states (~0.5 eV) that increase vacancy concentrations. Finally, graph neural network models are developed to screen over 5000 virtual alloys. Eleven leading compositions are identified with mean vacancy formation energy higher than 1.75 eV and vacancy concentration ~2 orders of magnitude lower than pure Ni at 1000 K. These results provide valuable guidelines to achieve controlled defect engineering in structural alloys.

DFT↗
DOE OSTI2026

The Influence of Shielding Gas on the Wire-Arc Additive Manufacturing (WAAM) of Ni-Based Superalloy Haynes 282

Wire-arc additive manufacturing (WAAM) enables building large near-net-shaped parts using fast deposition rates and is attractive due to the potential cost and schedule savings. Haynes® 282® is a Ni-based superalloy with wide application in advanced power generation systems for its superior high temperature mechanical properties. High-quality WAAM H282 parts are achieved through careful process optimization, hence, we have focused on systematically characterizing the processing-structure-properties relationships over a wide range of wire-feed and travel speeds using a standard Ar30He shielding gas. Here the influence of adding 0.25-3% of H2 and CO2 to Ar-30He standard on our findings is examined. Multi-bead tracks were used to screen 20+ gas combinations to examine impact on wettability, porosity, oxidation, and grain structures. Improved multi-tracks are observed for gases with up to 1% H2 and 0.25% CO2. WAAM H282 builds within this range are examined to reveal differences in microstructure as evaluated with CT, SEM-EDS, and EBSD.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microwave-Assisted Methane Dehydroaromatization: Impact of Process Parameters

Flaring of associated natural gas is a significant challenge for oil and gas producers that often results in high amounts of lost revenue for the industry. One way to improve economics of this process is to convert natural gas into value-added chemicals using chemical conversion. Methane, which is the principal component of natural gas, can typically be converted into valuable aromatics using non-oxidative conversion routes such as dehydroaromatization. For the current work, methane dehydroaromatization was investigated in a microwave-assisted reactor and the effect of various parameters such as reaction temperature (550-750 °C) and space velocity (3-8 L/gcat/hr) were studied. Both the parameters had a very strong effect on the overall performance of the reaction. The variation in temperature had significant impact on the overall methane conversion, whereas the variation in space velocity had significant impact on the selectivity and product distribution.

methane dehydroaromatization↗
DOE OSTI2026

Collaborative Approach to Identify Degradation Mechanisms and Validate Aging Protocols for a Diverse Set of DAC Materials (TCF Base Technology-Specific Final Report)

This work supports the mission of the U.S. Department of Energy to promote American energy leadership, technological innovation, and economic growth through the development of technologies for cost effective carbon capture. While capture technologies can provide carbon dioxide for enhanced oil recovery, many capture materials suffer from oxidative, hydrolytic and/or thermal degradation which leads to capacity loss and unwanted emissions such as ammonia. Short lifetimes increase operational costs and cost studies suffer from uncertainty because the true lifetimes of many capture materials are unknown. In this study, a suite of capture materials were studied to quantify their degradation, provide insight into the mechanisms that lead to their uptake loss and provide validated accelerated aging protocols for industry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rare Earth Element Detection and Quantification in Coal and Rock Mineral Matrices

As global demand for rare earth elements (REEs) increases, maintaining the production and supply chain is critical. Technologies capable of being used in the field and in situ in the subsurface for rapid REE detection and quantification facilitates the efficient mining of known resources and exploration of new and unconventional resources. Laser-induced breakdown spectroscopy (LIBS) is a promising technique for rapid elemental analysis both in the laboratory and in the field. Multiple articles have been published evaluating LIBS for detection and quantification of REEs; however, REEs in their natural deposits have not been adequately studied. In this work, detection and quantification of two REEs, La and Nd, have been studied in both synthetic and natural mineral matrices at concentrations relevant to REE extraction. Measurements were performed on REE-containing rock and coal samples (natural and synthetic) utilizing different LIBS instruments and techniques, specifically a commercial benchtop instrument, a custom benchtop instrument (single- and double-pulse modes), and a custom LIBS probe currently being developed for in situ, subsurface, borehole wall detection and quantification of REEs. Plasma expansion, emission intensity, detection limits, and double-pulse signal enhancement were studied. The limits of detection (LOD) were found to be 10/14 ppm for La and 15/25 ppm for Nd in simulated coal/rock matrices in single-pulse mode. Signal enhancement of 3.5 to 6-fold was obtained with double-pulse mode as compared to single-pulse operation.

La detection↗
DOE OSTI2024

Does How we Decarbonize Matter? An Examination of the Potential Energy Poverty Impacts of Fossil Asset Replacements

Replacing fossil assets with low-carbon alternatives will influence the costs associated with maintaining a competent, reliable grid (i.e., total systems costs). Noting over time any resulting system cost increases will likely be borne by consumers, this paper aims to provide insight into the potential energy poverty impacts that may result.

Harker Steele, Amanda [NETL] (ORCID:00000003233986↗
DOE OSTI2025

Fusion of Experiments and Simulations for Real-Time Identification of Pipeline Defects

In this study, we explored fusion of experiments and simulations for real time identification of pipeline defects across physical and non-physical domains. The challenges associated to data processing were addressed and a combined classification models was presented via CNN models. In addition, regression model based on XGBOOST is built to determine the defect location and defect dimension from data-driven features of guided wave signals captured by SMS fiber optic sensor.

deep learning↗
DOE OSTI2025

Overall Cooling Effectiveness of Internally Cooled Additively Manufactured Blades

Power generation gas turbine blades must utilize highly effective cooling schemes to withstand moderate heat loads for long operating times. Prior work indicates that gas turbines in the 5-10 MW range primarily utilize internal cooling to prevent further increase of aerodynamic losses that result from film cooling, but few studies focus solely on internal cooling. In this study, three additively manufactured internal cooling designs were tested in the 50 percent span section of the National Experimental Turbine (NExT) blade: a baseline cooling design with pin-fin arrays and rib turbulators, a double wall design with impingement jets and serpentine channels, and an incremental impingement design. The designs were tested in a high-speed linear cascade at exit Reynolds numbers ranging from 700,000 to 1,400,000 at an exit Mach of 0.8. In addition, freestream turbulence and build angle effects on cooling performance were studied.

gas turbine blades↗
DOE OSTI2025

Design and Flow Considerations of Additively Manufactured, Internal Cooling Geometries for Small Industrial Gas Turbines

Additive manufacturing is now a mainstream technology and can be utilized to rapidly develop and test turbine airfoil cooling networks. This paper reports on an ongoing effort to integrate advanced internal cooling architectures in a realistic blade profile for test in a high-speed cascade. Airfoil cooling schemes were developed using reduced order modeling and computer aided design. However, the additive manufacturing impacts on cooling channel flow performance were unknown. Test articles consisting of typical cooling features and networks were derived from the designs and flow proved to identify additive manufacturing impacts on performance and develop guidelines to mitigate these impacts.

additive manufacturing↗
DOE OSTI2025

Computational and Experimental Investigation of Discrete “W” Turbulators for sCO2 Turbine Internal Cooling

Direct-fired supercritical CO2 (sCO2 ) cycles are of particular interest for power generation due to the potential for higher thermal efficiencies with inherent CO2 capture. Direct fired sCO2 turbines must withstand high temperatures and the density of the working fluid is much higher than conventional Brayton cycles. Based on conventional Brayton cycle applications, internal serpentine cooling channels with ribbed turbulator strips are a common approach to achieve the required cooling, while minimizing coolant utilization. Most of the previous studies of coolant channel heat transfer enhancements have focused on serpentine channels using air as the cooling media at Reynold’s numbers typical of Brayton cycles. This paper investigates the Nusselt number augmentation of coolant channels with no features, ribbed turbulators, and discrete “W” turbulators with surface roughness effects included and CO2 as the coolant. The numerical results are compared to experimental results using CO2 as the cooling media at Reynold’s numbers ranging from 100,000 to 300,000. The results show the Nusselt number augmentation plateaus with increasing Reynolds number, in contrast to the decay observed in prior publications with air as the coolant media. Additionally, the CFD results indicate the discrete “W” geometry provides a 10% increase in Nusselt number augmentation relative to the angled ribbed turbulators.

computational fluid dynamics (CFD)↗
DOE OSTI2025

Techno-Economic Performance of Nuclear Reactors to Power Direct Air Capture Technologies

This research contributes to the expanding body of work by academia and industry on the synergy between nuclear energy and DAC systems. It provides an independent and transparent assessment of the cost associated with capturing CO2 from the atmosphere when powering DAC with various nuclear technologies, and by comparing these findings with non-nuclear alternatives. This study utilizes the latest models and cost estimates for both nuclear and DAC technologies.

direct air capture (DAC)↗
DOE OSTI2026

Design and optimization of processes for recovering rare earth elements from end‐of‐life permanent magnets

Recovery of rare earth elements (REEs) from end-of-life (EOL) products represents a strategic opportunity to strengthen the domestic supply chain for rare earth elements. This work presents a superstructure-based optimization framework for finding the most economical processing pathway for different EOL rare earth permanent magnets (REPMs). The framework evaluates state-of-the-art technologies across four processing stages—disassembly, demagnetization, leaching and extraction, and precipitation and calcination—using net present value (NPV) maximization and cost of recovery (COR) minimization objectives. A novel bottom-up costing framework for hydrogen decrepitation is also introduced. Two feedstocks were considered: REPMs from EOL hard disk drives (HDDs), and electric and hybrid electric vehicles (EVs and HEVs). While HDD recycling proved unprofitable due to limited feedstock availability, EVs/HEVs were profitable across a range of parameters and cost estimates. Therefore, our findings suggest that the proposed EOL EV/HEV recycling process may be economical and is worthy of further investigation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Temperature-Dependent Mechanical Properties of Ni-Based Concentrated Alloys: Insights from First-Principles Calculations

The present work focuses on predicting temperature-dependent mechanical properties of Ni-based concentrated alloys Ni 18 Cr 10 Co 10 Fe 6 M 4 (abbreviated by X 44 M 4 , with M = Al, V, Mn, Fe, Nb, Mo, and W) using density functional theory (DFT). These predictions are based on shear (plastic) and elastic deformations, utilizing the special quasirandom structure (SQS), the phonon-based quasiharmonic approach (QHA), and the quasistatic approach. The resulting properties include coefficient of thermal expansion via QHA, ideal shear strength (τ IS ), and stable and unstable stacking fault energies (γ SF and γ US ) through pure alias shear deformation, and elastic constants (c ij ), bulk modulus (B 0 ), and shear modules (G 0 ) via elastic deformation. Notably, predicting accurate γ SF is challenging due to uncertainties that can exceed the γ SF values. τ IS and γ US exhibit a strong linear relationship, enabling the accurate prediction of γ US based on the precisely determined τ IS . All mechanical properties of X 44 M 4 decrease with increasing temperature, except for some γ SF cases such as X 44 M 4 with M = V, Mn, Fe, Mo, and W. Among the X 44 M 4 alloys, X 44 Nb 4 exhibits the lowest τ IS , γ US , and G 0 values, and the highest B 0 /G 0 ratio, while X 44 Mn 4 has the lowest B 0 and B 0 /G 0 ratio. We found that volume is a crucial descriptor for understanding and modeling mechanical properties (except B0 and maybe also γ SF ) affected by alloying elements and temperature. Ni-based dilute alloys (e.g., Ni 11 M 1 and Ni 31 M 1 ) and concentrated alloys (e.g., X 44 M 4 ) show similar trends in mechanical properties influenced by alloying elements and temperature, simplifying the analysis and design of Ni-based alloys.

Elastic properties↗
DOE OSTI2025

A statistical and simulation-informed model for estimating permeability from pore size distribution in saturated geomaterials

Accurate permeability estimation is essential across subsurface engineering applications but remains challenging due to the complex pore structures of natural geomaterials. Traditional empirical methods and simplified theoretical models often inadequately capture the role of pore size distribution and connectivity. Here, this study develops a statistical and simulation-informed permeability model that collapses pore-scale complexity into a compact scaling of the form k = αϕμ d 2 , where ϕ is porosity, μ d is mean pore size, and α is a weakly varying coefficient. By combining pore network simulations with statistical analysis of unimodal and bimodal pore size distributions, we identify three key findings: (i) permeability is much more sensitive to mean pore size than to porosity; (ii) across extensive datasets, the ratio σ d /μ d (standard deviation to mean) clusters around a characteristic value ∼0.4, allowing the effects of the full pore size distribution to be represented by μ d and a narrowly varying α ≈ 0.05; and (iii) for bimodal systems, there exists a critical fraction of small pores ∼0.78 above which flow becomes small-pore dominated, enabling the definition of an effective flow-controlling pore population and facilitating simplified permeability estimation for such systems. The resulting model, which requires only porosity and a representative mean pore size as inputs, is validated against comprehensive experimental datasets (>1700 samples) spanning diverse soils and rocks and achieves good predictive accuracy. Overall, this work provides a physically grounded yet practically simple permeability estimator suitable for subsurface engineering, environmental protection, and resource management applications.

Permeability↗
DOE OSTI2026

Preface: Special Issue: Catalysis for C1 Chemistry

This document is the preface for a Special Issue published in Catalysis Today that commemorates the career of Professor Jerry Spivey from LSU. It highlights the research contained in the special issue which represent areas in C1 catalytic chemistry where Professor Spivey made significant contributions. These areas include natural gas conversion, Fischer-Tropsch synthesis, superacid catalysis and more.

Fischer-Tropsch↗
DOE OSTI2025

Cooperative and bifunctional Ga-Ca-Cr 2 O 3 @CaO structured monoliths as versatile platform for reactive capture of CO 2 and its subsequent conversion to ethylene

Cooperative and bifunctional materials (BFMs) that integrate adsorbents and catalysts offer a promising strategy for the reactive capture of CO 2 to produce valuable fuels and chemicals. In this study, we developed structured BFMs via 3D printing that combine CaO as an adsorbent with Ga–Ca–Cr 2 O 3 metal oxides as the catalyst for the reactive capture of CO 2 and its subsequent conversion to C 2 H 4 via the oxidative dehydrogenation of C 2 H 6 (CO 2 -ODHE). Three different Ga–Ca compositions were used to modify the catalyst surface characteristics and enhance C 2 H 4 selectivity. In these formulations, Ga ions stabilize the oxygen lattice of the BFM, while Ca ions interact strongly with Cr to form CaCrO 4 , thereby altering the oxygen species and enhancing the material’s basic properties. Under adsorption–reaction conditions at 600–650 °C, the optimal BFM achieved an excellent C 2 H 4 selectivity of 96.4 %, attributed to a balanced redox process and improved basicity that facilitate efficient C 2 H 6 conversion and rapid desorption of C 2 H 4 without excessive oxidation. Overall, this work provides new insights into the formulation of BFMs monoliths and highlights the critical role of catalytic surface modification in enhancing C 2 H 4 selectivity in the CO 2 -ODHE reactive capture process.

C2H4 production↗