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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Data-Driven Compositional Optimization in Misspecified Regimes

With a manifold growth in the scale and intricacy of systems, the challenges of parametric misspecification become pronounced. These concerns are further exacerbated in compositional settings, which emerge in problems complicated by modeling risk and robustness. In “Data-Driven Compositional Optimization in Misspecified Regimes,” the authors consider the resolution of compositional stochastic optimization problems, plagued by parametric misspecification. In considering settings where such misspecification may be resolved via a parallel learning process, the authors develop schemes that can contend with diverse forms of risk, dynamics, and nonconvexity. They provide asymptotic and rate guarantees for unaccelerated and accelerated schemes for convex, strongly convex, and nonconvex problems in a two-level regime with extensions to the multilevel setting. Surprisingly, the nonasymptotic rate guarantees show no degradation from the rate statements obtained in a correctly specified regime and the schemes achieve optimal (or near-optimal) sample complexities for general T-level strongly convex and nonconvex compositional problems.

Business & Economics↗
DOE OSTI2020

The compositional optimization and secondary phases evaluation regarding the creep resistance in Grade 91 steel through the CALPHAD approach

The critical secondary phases along with critical temperatures in regard to the creep resistance of Grade 91 steel alloy were evaluated in order to optimize the composition of the alloy to improve the creep resistance. The critical temperatures which are highlighted in this paper are Ac1 (the threshold temperature in which austinite begins to form), and Ac3 (the threshold temperature at which ferrite is fully transformed into austenite). Furthermore, optimization was presented through various Cr, V, Nb, and N concentrations in Gr.91 in relation to these critical temperatures and the mole fraction of M 23 C 6 , MX, and Z-Phase as critical secondary phases. Here, the results indicate that increasing V and Nb will increase MX stability, whereas decreasing Cr and N lead to a decrease in Z-Phase and M 23 C 6 stability, which may lead to an increased creep resistance of the material. Upon further analyzing the V, Nb, and N concentrations in Gr.91, results indicate that increasing Nb content in the steel can lead to an increased stability of Nb-rich MX2 carbide which can be used to replace Z-Phase in low N steels. Simulation results indicate that elimination of N with a dramatic increase in Nb concentrations result in the stability increase of only M 23 C 6 and MX2 phases at temperature regions between 600 °C and 1370 °C and a complete removal of Z-Phase precipitation. Overall, with the elimination of N, which destabilizes Z-Phase precipitation, and an increase in Nb for NbC carbide stability, a possible solution to increasing both long-term and short-term creep resistance for Gr.91 can be achieved, though further optimization and creep experiments need to be conducted for final conclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coupling Amorphization and Compositional Optimization of Ternary Metal Phosphides toward High-Performance Electrocatalytic Hydrogen Production

Amorphous materials, with abundant active sites and unique electronic configurations, have the potential to outperform their crystalline counterparts in high-performance catalysis for clean energy. However, their synthesis and compositional optimization remain underexplored due to the strict conditions required for their formation. Here, in this study, we report the synthesis of ternary platinum-nickel-phosphorus (PtNiP) amorphous nanoparticles (ANPs) within milliseconds by flash Joule heating, which features ultrafast cooling that enables the vitrification of metal precursors. Through compositional optimization, the Gibbs free energy of hydrogen adsorption for Pt 4 Ni 4 P 1 ANPs is optimized at 0.02 eV, an almost ideal value, even surpassing that of the benchmark metallic platinum catalyst. As a result, the PtNiP ANPs exhibited superior activity in electrocatalytic hydrogen evolution in acid electrolyte (η 10 ∼ 14 mV, Tafel slope ∼ 18 mV dec –1 , and mass activity 5× higher than state-of-the-art Pt/C). Life-cycle assessment and technoeconomic analysis suggest that, compared to existing processes, our approach enables notable reductions in greenhouse gas emission, energy consumption, and production cost for practical electrolyzer catalyst manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High-speed 3D shape measurement using the optimized composite fringe patterns and stereo-assisted structured light system

In this study, we propose a high-speed 3D shape measurement technique based on the optimized composite fringe patterns and stereo-assisted structured light system. Stereo phase unwrapping, as a new-fashioned method for absolute phase retrieval based on the multi-view geometric constraints, can eliminate the phase ambiguities and obtain a continuous phase map without projecting any additional patterns. However, in order to ensure the stability of phase unwrapping, the period of fringe is generally around 20, which limits the accuracy of 3D measurement. To solve this problem, we develop an optimized method for designing the composite pattern, in which the speckle pattern is embedded into the conventional 4-step phase-shifting fringe patterns without compromising the fringe modulation, and thus the phase measurement accuracy. We also present a simple and effective evaluation criterion for the correlation quality of the designed speckle pattern in order to improve the matching accuracy significantly. When the embedded speckle pattern is demodulated, the periodic ambiguities in the wrapped phase can be eliminated by combining the adaptive window image correlation with geometry constraint. Finally, some mismatched regions are further corrected based on the proposed regional diffusion compensation technique (RDC). These proposed techniques constitute a complete computational framework that allows to effectively recover an accurate, unambiguous, and distortion-free 3D point cloud with only 4 projected patterns. Experimental results verify that our method can achieve high-speed, high-accuracy, robust 3D shape measurement with dense (64-period) fringe patterns at 5000 frames per second.

42 ENGINEERING↗
DOE OSTI2023

Structure-aware methods for expensive derivative-free nonsmooth composite optimization

We present new methods for solving a broad class of bound-constrained nonsmooth composite minimization problems. These methods are specially designed for objectives that are some known mapping of outputs from a computationally expensive function. We provide accompanying implementations of these methods: in particular, a novel manifold sampling algorithm (MS-P) with subproblems that are in a sense primal versions of the dual problems solved by previous manifold sampling methods and a method (GOOMBAH) that employs more difficult optimization subproblems. For these two methods, we provide rigorous convergence analysis and guarantees. We demonstrate extensive testing of these methods. Open-source implementations of the methods developed in this manuscript can be found at https://github.com/POptUS/ IBCDFO/.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Composition optimization of self-lubricating chromium carbide-based composite coatings for use to 760 deg C

This paper describes new compositions of self-lubricating coatings that contain chromium carbide. A bonded chromium carbide was used as the base stock because of the known excellent wear resistance and the chemical stability of chromium carbide. Additives were silver and barium fluoride/calcium fluoride eutectic. The coating constituents were treated as a ternary system consisting of: (1) the bonded carbide base material, (2) silver, and (3) the eutectic. A study to determine the optimum amounts of each constituent was performed. The various compositions were prepared by powder blending. The blended powders were then plasma sprayed onto superalloy substrates and diamond ground to the desired coating thickness. Friction and wear studies were performed at temperatures from 25 to 760 C in helium and hydrogen. A variety of counterface materials were evaluated with the objective of discovering a satisfactory metal/coating sliding combination for potential applications such as piston ring/cylinder liner couples for Stirling engines.

Dellacorte, C.↗
NASA NTRS1987

Composition optimization of self-lubricating chromium-carbide-based composite coatings for use to 760 C

This paper describes new compositions of self-lubricating coatings that contain chromium carbide. A bonded chromium carbide was used as the base stock because of the known excellent wear resistance and the chemical stability of chromium carbide. Additives were silver and barium fluoride/calcium fluoride eutectic. The coating constituents were treated as a ternary system consisting of: (1) the bonded carbide base material, (2) silver, and (3) the eutectic. A study to determine the optimum amounts of each constituent was performed. The various compositions were prepared by powder blending. The blended powders were then plasma sprayed onto superalloy substrates and diamond ground to the desired coating thickness. Friction and wear studies were performed at temperatures from 25 to 760 C in helium and hydrogen. A variety of counterface materials were evaluated with the objective of discovering a satisfactory metal/coating sliding combination for potential applications such as piston ring/cylinder liner couples for Stirling engines.

Dellacorte, Chris↗
DOE OSTI2012

Interatomic potential to predict the favored and optimized compositions for ternary Cu-Zr-Hf metallic glasses

Under the framework of smoothed and long range second-moment approximation of tight-binding, a realistic interatomic potential was first constructed for the Cu-Zr-Hf ternary metal system. Applying the constructed potential, Monte Carlo simulations were carried out to compare the relative stability of crystalline solid solution versus its disordered counterpart over the entire composition triangle of the system (as a function of alloy composition). Simulations not only reveal that the origin of metallic glass formation but also determine, in the composition triangle, a quadrilateral region, within which metallic glass formation is energetically favored. It is proposed to define the energy differences between the crystalline solid solutions and disordered states as the driving force for amorphization and the corresponding calculations pinpoint an optimized composition locating at an composition of Cu{sub 55}Zr{sub 10}Hf{sub 35}, around which the driving force for metallic glass formation reaches its maximum, suggesting that the ternary Cu-Zr-Hf metallic glasses designed to have the compositions around Cu{sub 55}Zr{sub 10}Hf{sub 35} could be more stable than other alloys in the system. Moreover, for the Cu{sub 55}Zr{sub 10}Hf{sub 35} metallic glass, the Voronoi tessellation calculations reveal some interesting features of its atomic configurations and coordination polyhedra distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Hemp-Fiber-Reinforced Unsaturated Polyester Composites: Optimization of Processing and Improvement of Interfacial Adhesion

The processing variables for making hemp-fiber-reinforced unsaturated polyester (UPE) composites were optimized through orthogonal experiments. It was found that the usage of initiator, methyl ethyl ketone peroxide, had the most significant effect on the tensile strength of the composites. The treatment of hemp fibers with a combination of 1, 6-diisocyanatohexane (DIH) and 2-hydroxylethyl acrylate (HEA) significantly increased tensile strength, flexural modulus of rupture and flexural modulus of elasticity, and water resistance of the resulting hemp-UPE composites. FTIR spectra revealed that DIH and HEA were covalently bonded to hemp fibers. Scanning electronic microscopy graphs of the fractured hemp-UPE composites demonstrated that treatment of hemp fibers with a combination of DIH and HEA greatly improved the interfacial adhesion between hemp fibers and UPE. The mechanism of improving the interfacial adhesion is proposed.

1,6-diisocyanatohexane↗
DOE OSTI2025

Autonomous alloy composition optimization using molecular dynamics guided by a large language model

Here, we present an autonomous materials discovery framework that couples a large language model (LLM) with molecular dynamics (MD) simulations to optimize Fe–Cr–Mn alloy compositions for tensile strength. Starting from six distinct compositions, the LLM operated as an intelligent agent, iteratively proposing changes based on prior simulation results and constraints. Over 50 iterations per case, the LLM adaptively explored the composition space, identifying high-strength regions, not easily accessible by conventional methods. The highest strength, 18.7 GPa, was achieved with Fe 71 Cr 25 Mn 4 composition, identified from a Fe 75 Cr 20 Mn 5 starting point. The LLM autonomously adjusted its strategy in real time, demonstrating closed-loop decision-making using commodity hardware. This approach showcases the potential of LLMs as scientific co-pilots, capable of accelerating materials discovery and generalizable to other domains like biology and drug design.

Autonomy↗
NASA NTRS1988

Tribological composition optimization of chromium-carbide-based solid lubricant coatings for foil gas bearings at temperatures to 650 C

The determination of the tribilogically optimum composition of chromium-carbide-based solid lubricant coatings using a foil gas bearing test apparatus is described. The coatings contain a wear resistant chromium carbide `base stock' with the lubricant additives silver and BaF2-CaF2 eutectic. The coating composition is optimized for air-lubricated foil gas bearings at temperatures ranging from 25 to 650 C. The various compositions were prepared by powder blending, then plasma sprayed onto Inconel 718 test journals and diamond ground to the desired coating thickness and surface finish. The journals were operated against preoxidized Ni-Cr alloy foils, and the test bearings were subjected to repeated start-stop cycles under a bearing unit of 14 kPa. Sliding contact between the coated journal and the smooth foil occurs during bearing start-up before lift-off or hydrodynamic lubrication by the air film and during bearing coast-down. The bearings were tested for 9000 start-stop cycles or until specimen reached a predetermined failure level.

Dellacorte, Christopher↗
DOE OSTI2017

Methodology for optimizing composite towers for use on floating wind turbines

In this work, a methodology for the design and optimization of a composite wind turbine tower for use on a floating offshore platform is presented. A composite turbine tower on a floating offshore platform not only has the potential to reduce maintenance and upkeep costs associated with the use of steel offshore but also has potential to reduce the tower mass and subsequently the support platform mass. The optimization problem is formulated to obtain a turbine tower that meets all strength and serviceability criteria and minimizes the tower mass. The optimization and design process link a number of dynamic analyses and finite element routines using a genetic algorithm. This work documents the optimization and design software and illustrates its use in various case studies for a 6 MW floating wind turbine system. Case studies include the optimization of a steel tower as a comparison to a composite material tower and the use of a cored, sandwich panel composite tower versus a solid composite tower. The results demonstrate that significant reductions in the tower mass are likely when comparing a steel tower with a composite tower. Also demonstrated for the platform and turbine configuration considered in this work is that the minimum mass tower design is driven towards a solid shell composite configuration, rather than a sandwich panel tower shell, in the face of reasonable design constraints.

17 WIND ENERGY↗
DOE OSTI2014

Composition-optimized TiO{sub 2}/CdS{sub x}Se{sub 1-x} core/shell nanowire arrays for photoelectrochemical hydrogen generation

Core/shell heterostructured TiO{sub 2}/CdS{sub x}Se{sub 1-x} nanowire arrays (NWAs) were prepared via physical vapor deposition of CdS{sub x}Se{sub 1-x} layer onto the hydrothermal pre-grown TiO{sub 2} NWAs with FTO as conductive substrate. By change the sulfur content (x) in the TiO{sub 2}/CdS{sub x}Se{sub 1-x} nano-composites, it was observed that the light absorption edge can be gradually tuned within a broad wavelength from 540 to 710 nm. When used as photoanodes for hydrogen generation, the as-prepared TiO{sub 2}/CdS{sub x}Se{sub 1-x} NWAs show much higher photoelectroncatalytic activity than the pristine TiO{sub 2} NWAs. Moreover, the TiO{sub 2}/CdS{sub x}Se{sub 1-x} photoelectrode with x = 0.52 exhibited the highest photocurrent level and outstanding stability, which is more suitable for long-time hydrogen generation. This study may be useful in the design of alloy hetrostructure photoelectrodes with optimal chemical composition toward the more efficient solar conversion devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Machine learning guided optimal composition selection of niobium alloys for high temperature applications

Nickel- and cobalt-based superalloys are commonly used as turbine materials for high-temperature applications. However, their maximum operating temperature is limited to about 1100 °C. Therefore, to improve turbine efficiency, current research is focused on designing materials that can withstand higher temperatures. Niobium-based alloys can be considered as promising candidates because of their exceptional properties at elevated temperatures. The conventional approach to alloy design relies on phase diagrams and structure–property data of limited alloys and extrapolates this information into unexplored compositional space. In this work, we harness machine learning and provide an efficient design strategy for finding promising niobium-based alloy compositions with high yield and ultimate tensile strength. Unlike standard composition-based features, we use domain knowledge-based custom features and achieve higher prediction accuracy. We apply Bayesian optimization to screen out novel Nb-based quaternary and quinary alloy compositions and find these compositions have superior predicted strength over a range of temperatures. We develop a detailed design flow and include Python programming code, which could be helpful for accelerating alloy design in a limited alloy data regime.

Mohanty, Trupti (ORCID:0000000342701430)↗
NASA NTRS1987

Composition optimization of chromium carbide based solid lubricant coatings for foil gas bearings at temperatures to 650 C

A test program to determine the optimum composition of chromium carbide based solid lubricant coatings for compliant gas bearings is described. The friction and wear properties of the coatings are evaluated using a foil gas bearing test apparatus. The various coatings were prepared by powder blending, then plasma sprayed onto Inconel 718 test journals and diamond ground to the desired coating thickness and surface finish. The journals were operated against preoxidized nickel-chromium alloy foils. The test bearings were subjected to repeated start/stop cycles under a 14 kPa (2 psi) bearing unit load. The bearings were tested for 9000 start/stop cycles or until the specimen wear reached a predetermined failure level. In general, the addition of silver and eutectic to the chromium carbide base stock significantly reduced foil wear and increased journal coating wear. The optimum coating composition, PS212 (70 wt% metal bonded Cr3C2, 15 wt% Ag, 15% BaF2/CaF2 eutectic), reduced foil wear by a factor of two and displayed coating wear well within acceptable limits. The load capacity of the bearing using the plasma-sprayed coating prior to and after a run-in period was ascertained and compared to polished Inconel 718 specimens.

Dellacorte, Christopher↗