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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Joint Strength Optimization and Damping Assessment of NiTi-Polymer Matrix Hybrid Composites

Approaches to optimize the adhesive joint strength between shape memory alloy ribbons and carbon fiber-reinforced epoxy composites were investigated for potential use as either an actuating structure or a dampening composite for structural applications. The interfacial bond strength between nickel-titanium (NiTi) and a polymer matrix composite (PMC) was measured by double lap shear testing as a function of NiTi surface treatment and adhesive material. The effect of NiTi surface treatment on damping was investigated using dynamic mechanical analysis. Lap shear data show that treating the surfaces of NiTi ribbons by light sandblasting and primer application increased the interfacial bond strength by 20 percent over the baseline composite structure. Lap shear data also reveal that out of three different film adhesives investigated, samples bonded with AF 191U and Hysol® 9696U display the highest adhesive joint strengths. Optical microscopy reveals that most samples failed by either cohesive failure within the adhesive or by adhesive failure at either the adhesive/PMC or NiTi/adhesive interface. Adhering NiTi to the PMC did not appear to negatively impact damping performance; however, a more thorough examination into NiTi's role on vibration damping should be investigated.

lap shear↗
DOE OSTI2024

Bayesian blacksmithing: discovering thermomechanical properties and deformation mechanisms in high-entropy refractory alloys

Finding alloys with specific design properties is challenging due to the large number of possible compositions and the complex interactions between elements. This study introduces a multi-objective Bayesian optimization approach guiding molecular dynamics simulations for discovering high-performance refractory alloys with both targeted intrinsic static thermomechanical properties and also deformation mechanisms occurring during dynamic loading. The objective functions are aiming for excellent thermomechanical stability via a high bulk modulus, a low thermal expansion, a high heat capacity, and for a resilient deformation mechanism maximizing the retention of the BCC phase after shock loading. Contrasting two optimization procedures, we show that the Pareto-optimal solutions are confined to a small performance space when the property objectives display a cooperative relationship. Conversely, the Pareto front is much broader in the performance space when these properties have antagonistic relationships. Density functional theory simulations validate these findings and unveil underlying atomic-bond changes driving property improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization

Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.

bimetallic nanoparticles↗
NASA NTRSDate not supplied

Advanced Materials for the Lunar Surface: Multiscale Computational Design of Refractory Alloys and Carbides

Emerging operational environments, such as the lunar surface, present novel challenges for NASA and drive the need for advanced materials in applications like fission surface power systems. To address these demands, computational materials science is rapidly evolving to augment or replace costly and hazardous empirical testing. Although materials selection at NASA remains predominantly experimentally driven, advanced simulation methodologies are being steadily integrated into the engineering lifecycle. This work details the application of multiscale simulation techniques—including first-principles calculations, CALPHAD, dislocation dynamics, and molecular dynamics—at NASA's Ames Research Center to evaluate advanced materials for extreme environments. First, we present contributions to the Space Nuclear Propulsion Project. Be-cause propellant channel coatings in nuclear thermal rockets must withstand high-pressure, high-temperature hydro-gen, optimizing these materials is critical. First-principles calculations were employed to establish a rigorous quantitative and qualitative understanding of the behavior of the refractory carbides ZrC, NbC, and their mixtures in high-enthalpy hydrogen environments. This necessitated the generation of high-fidelity thermodynamic models for both stoichiometric and carbon-depleted carbides, both with and without the presence of hydrogen. Furthermore, we highlight efforts under the Refractory Alloy Additive Manufacturing Build Optimization (RAAMBO) project, where existing and novel alloy compositions were assessed for additive manufacturing printability and subsequent performance in applications such as heat pipes and rocket nozzle extensions. This was accomplished through a comprehensive multiscale simulation framework that bridged the gap from the nanometer to the millimeter scale. Across both initiatives, rigorous validation against empirical data was prioritized. By systematically employing a verified and validated computational frame-work, we demonstrate how simulation effectively supports multidisciplinary engineering efforts, builds project-wide confidence, and drives critical materials development.

computational materials↗
DOE OSTI2026

Microstructure‐Informed Analysis Framework for Lattice Structures: Guiding Topology‐Material Synergy in Titanium Alloys

In this work we discuss a microstructure‐informed analysis framework for lattice structures that maps the material's microstructural response to guide topology selection and mechanical performance optimization. By coupling geometrical topology with intrinsic material behavior, we demonstrate how anisotropic microstructural response can inform the design of optimized lattice structures. To illustrate this concept, we focus on two distinct classes of titanium alloys: Ti5553 (Ti‐5Al‐5Mo‐5V‐3Cr wt%), which exhibits a predominantly ‐phase microstructure, and Ti64 (Ti‐6Al‐4V wt%), which features a dual‐phase structure. These alloys exhibit markedly different mechanical responses under multiaxial loading in “fully dense” solid form. The strut‐level stress analysis of these alloys reveals how specific microstructural characteristics can guide the selection of appropriate lattice topologies. Two representative lattice configurations, one stretching‐dominated and one bending‐dominated, are evaluated under identical loading conditions to explore how microstructure‐driven design can lead to topology choices that are better suited to accommodate shear or other critical local stress states, thereby enhancing mechanical performance. A strut‐level mechanics‐based analysis is performed to evaluate shear stress distribution and highlight the role of topology‐microstructure synergy and compatibility in determining overall lattice behavior. The findings emphasize the importance of designing structures that are both load‐aware and microstructure‐responsive, enabling more effective material utilization in advanced engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Formation of the {gamma}ʹʹʹ-Ni2(Cr, Mo, W) phase during a two-step aging heat treatment in HAYNES® 244® Alloy

Precipitation hardening is the dominant method of achieving high strength in most Ni-based superalloys. The formation of nanoscale precipitates during thermal exposure is often studied to determine the optimal methods of attaining high strength. The commercial Ni-based superalloy, HAYNES® 244® alloy, is strengthened through a novel -Ni2(Cr, Mo, W) intermetallic phase that forms during a two-step aging cycle. The precipitation kinetics of this intermetallic phase are sluggish for single-step aging in comparison to the γʹ phase in precipitation-strengthened Ni-based alloys, but a two-step aging treatment has shown to reliably harden the alloy and improve high-temperature properties compared to a single-step aging heat treatment. To investigate the formation and coarsening of this phase, heat-treated samples of the 244 alloy were analyzed with high-energy in situ and ex situ X-ray techniques such as small angle X-ray scattering and wide angle X-ray scattering as well as Vickers micro-hardness, electron microscopy, and atom probe tomography. The relationship between hardness, aging parameters, and microstructure evolution is discussed. The enthalpy of formation and precipitate solvus temperature were determined with high-temperature differential scanning calorimetry and dilatometry analysis.

Ni-based Superalloys↗
NASA NTRS2019

Optimization of Aluminum-Tin Ink Composition and Sintering in Atmospheric Conditions

This study will focus on the basics of generating an aluminum-tin ink that can sinter in air and exhibits properties near that of a solid aluminum-tin alloy. Sintering temperatures will also be assessed in this study. Once the optimal aluminum ink composition is determined, the optimal ink thickness for homogeneous sintering must be determined by additional experimentation. Additive manufacturing is a rapidly developing and growing manufacturing process and has proven successful in many different ways. Processes, such as extrusion three-dimensional (3D) printing and selective laser melting (SLM), have proven to work but have limitations, such as material capabilities or density issues. SLM is a revolutionary process for additive manufacturing of metals but cannot be used in outer space due to the need for metallic powder which would diffuse into the atmosphere in a zero-gravity environment. For this reason, metallic ink additive manufacturing is a potential solution. Work is being done on metallic ink additive manufacturing in a vacuum for electrical applications. This project has focused on developing an aluminum-tin metallic ink that can sinter without the need of a vacuum or inert gas-purged atmosphere in order to prevent oxidation of the aluminum by adding flux. Once a potential ink composition has been determined through sintering of small disks and thin layers of ink, the ink may be studied with a multimaterial 3D printer at NASA Marshall Space Flight Center (MSFC) in future experiments. If successful, this aluminum-tin ink will be capable for use on the International Space Station to make replacement parts quickly. Along with its zero-gravity advantages, this ink may also have applications on Earth because it may be extruded on a substrate with precise ceramic tips in a 3D printing process. This would allow the fabrication of precise, complex shapes and may generate a much faster and more efficient printing process as compared with traditional powder bed additive manufacturing processes. The process would not be limited by a small building volume because the system would not require an enclosed chamber.

Courtright, Z. S.↗
NASA NTRS1993

Alloys for hydrogen storage in nickel/hydrogen and nickel/metal hydride batteries

Since 1990, there has been an ongoing collaboration among the authors in the three laboratories to (1) prepare alloys of the AB(sub 5) and AB(sub 2) types, using arc-melting/annealing and mechanical alloying/annealing techniques; (2) examine their physico-chemical characteristics (morphology, composition); (3) determine the hydrogen absorption/desorption behavior (pressure-composition isotherms as a function of temperature); and (4) evaluate their performance characteristics as hydride electrodes (charge/discharge, capacity retention, cycle life, high rate capability). The work carried out on representative AB(sub 5) and AB(sub 2) type modified alloys (by partial substitution or with small additives of other elements) is presented. The purpose of the modification was to optimize the thermodynamics and kinetics of the hydriding/dehydriding reactions and enhance the stabilities of the alloys for the desired battery applications. The results of our collaboration, to date, demonstrate that (1) alloys prepared by arc melting/annealing and mechanical alloying/annealing techniques exhibit similar morphology, composition and hydriding/dehydriding characteristics; (2) alloys with the appropriate small amounts of substituent or additive elements: (1) retain the single phase structure, (2) improve the hydriding/dehydriding reactions for the battery applications, and (3) enhance the stability in the battery environment; and (3) the AB(sub 2) type alloys exhibit higher energy densities than the AB(sub 5) type alloys but the state-of-the-art, commercialized batteries are predominantly manufactured using Ab(sub 5) type alloys.

Anani, Anaba↗
NASA NTRS1995

Optimizing Misch-Metal Compositions In Metal Hydride Anodes

Electrochemical cells based on metal hydride anodes investigated experimentally in effort to find anode compositions maximizing charge/discharge-cycle performances. Experimental anodes contained misch metal alloyed with various proportions of Ni, Co, Mn, and Al, and experiments directed toward optimization of composition of misch metal.

Bugga, Ratnakumar V.↗
DOE OSTI2025

Multi-physics melt pool modeling and process optimization for laser direct energy deposition of Nb-based refractory C103: Defect formation, geometric precision, and process mapping

Recent developments in additive manufacturing (AM) technology have reignited interest in the fabrication of the Nb-based refractory C103 alloy offering solutions to the challenges posed by traditional manufacturing methods. However, the limited numerical and experimental studies on laser direct energy deposition (DED) of C103 have hindered the understanding of the relationships between process parameters and build quality. This has made it challenging to consistently produce parts with the desired quality and microstructure suitable for critical applications. In this study, we focus on optimizing the laser DED process for C103 by employing a hybrid approach that combines experimental techniques and computational fluid dynamics (CFD). This approach facilitates the development of process maps for defect detection and geometric precision. To achieve this, multi-layer C103 samples were fabricated using laser DED under various process parameters, enabling the creation of a process map for defect detection. Additionally, a multi-physics, multiphase simulation framework was developed within a high-performance computing (HPC) environment to establish process maps for geometric precision. Using these process maps, printability windows were identified for achieving both the desired geometric accuracy and defect-free prints. It was observed that prints with a power-to-velocity (P/V) ratio close to unity resulted in defect-free outcomes. This study provides a foundation for reducing design lead time and rejected parts, ultimately optimizing the laser DED process for C103.

Defect formation and geometric precision↗
NASA NTRS1973

Fused slurry silicide coatings for columbium alloys reentry heat shields. Volume 1: Evaluation analysis

The R-512E (Si-20Cr-20Fe) fused slurry silicide coating process was optimized to coat full size (20in x 20in) single face rib and corrugation stiffened panels fabricated from FS-85 columbium alloy for 100 mission space shuttle heat shield applications. Structural life under simulated space shuttle lift-off stresses and reentry conditions demonstrated reuse capability well beyond 100 flights for R-512E coated FS-85 columbium heat shield panels. Demonstrated coating damage tolerance showed no immediate structural failure on exposure. The FS-85 columbium alloy was selected from five candidate alloys (Cb-752, C-129Y, WC-3015, B-66 and FS-85) based on the evaluation tests which have designed to determine: (1) change in material properties due to coating and reuse; (2) alloy tolerance to coating damage; (3) coating emittance characteristics under reuse conditions; and (4) new coating chemistries for improved coating life.

Fitzgerald, B.↗
NASA NTRS1995

Determination of Stress-Corrosion Cracking in Aluminum-Lithium Alloy ML377

The use of aluminum-lithium alloys for aerospace applications is currently being studied at NASA Langley Research Center's Metallic Materials Branch. The alloys in question will operate under stress in a corrosive environment. These conditions are ideal for the phenomena of Stress-Corrosion Cracking (SCC) to occur. The test procedure for SCC calls for alternate immersion and breaking load tests. These tests were optimized for the lab equipment and materials available in the Light Alloy lab. Al-Li alloy ML377 specimens were then subjected to alternate immersion and breaking load tests to determine residual strength and resistance to SCC. Corrosion morphology and microstructure were examined under magnification. Data shows that ML377 is highly resistant to stress-corrosion cracking.

Valek, Bryan C.↗
NASA NTRS1972

Development study of compositions for advanced wrought nickel-base superalloys

Using NASA IIb as a base composition, the effects of five key elements (carbon, tungsten, tantalum, aluminum, and hafnium) on resultant properties were investigated in an effort to optimize the composition and derive new wrought high temperature alloys with improved strength characteristics. A total of nineteen compositions were melted, extruded, and rolled to bar stock using thermomechanical processing. Both full and partial solution heat treatments were developed for the compositions. Tensile properties from room temperature to 1800 deg F, stress and creep rupture properties to 1800 deg F, and thermal stability characteristics were evaluated. NASA IIb-7 exhibited the best response to the partial solution heat treatment for optimum properties up to 1200 deg F. The alloy contained 0.13C, 9.0 Cr, 9.0 Co, 2.0 Mo, 7.5 W, 10.0 Ta, 3.5 Al, 0.75 Ti, 0.02 B, 0.10 Zr, 0.50 V, 1.0 Hf, and balance nickel.

Kent, W. B.↗
NASA NTRS1977

Development of a high efficiency thin silicon solar cell

A key to the success of this program was the breakthrough development of a technology for producing ultra-thin silicon slices which are very flexible, resilient, and tolerant of moderate handling abuse. Experimental topics investigated were thinning technology, gaseous junction diffusion, aluminum back alloying, internal reflectance, tantalum oxide anti-reflective coating optimization, slice flexibility, handling techniques, production rate limiting steps, low temperature behavior, and radiation tolerance.

Lindmayer, J.↗
NASA NTRS1981

Design and fabrication of a stringer stiffened discrete-tube actively cooled panel for a hypersonic aircraft

A 0.61 x 1.22 m (2 x 4 ft) test panel was fabricated and delivered to the Langley Research Center for assessment of the thermal and structural features of the optimized panel design. The panel concept incorporated an aluminum alloy surface panel actively cooled by a network of discrete, parallel, redundant, counterflow passage interconnected with appropriate manifolding, and assembled by adhesive bonding. The cooled skin was stiffened with a mechanically fastened conventional substructure of stringers and frames. A 40 water/60 glycol solution was the coolant. Low pressure leak testing, radiography, holography and infrared scanning were applied at various stages of fabrication to assess integrity and uniformity. By nondestructively inspecting selected specimens which were subsequently tested to destruction, it was possible to refine inspection standards as applied to this cooled panel design.

Anthony, F. M.↗
DOE OSTI2026

Deep Gaussian process-based cost-aware batch Bayesian optimization for complex materials design campaigns

The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast design spaces with complex response surfaces while judiciously allocating limited evaluation resources. We present a cost-aware, batch Bayesian optimization scheme powered by deep Gaussian process (DGP) surrogates and a heterotopic querying strategy. Our DGP surrogate, formed by stacking GP layers, models complex hierarchical relationships among high-dimensional compositional features and captures correlations across multiple target properties, propagating uncertainty through successive layers. We integrate evaluation cost into an upper-confidence-bound acquisition extension, which, together with heterotopic querying, proposes small batches of candidates in parallel, balancing exploration of under-characterized regions with exploitation of high-mean, low-variance predictions across correlated properties. Applied to refractory high-entropy alloys for high-temperature applications, our framework converges to optimal formulations in fewer iterations with cost-aware queries than conventional GP-based BO, highlighting the value of deep, uncertainty-aware, cost-sensitive strategies in materials campaigns.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Fatigue Behavior of Coated Titanium Alloys

Advanced multi-component TiAlCrTaSiN-based multilayered coatings were developed and processed onto Ti-6Al-4V (Ti-6-4) and GammaMet PX (GMPX or TiAl) alloys by a magnetron-enhanced physical vapor deposition technique. The coatings have recently been in development with the goal of improving advanced titanium alloy, turbine engine component durability and oxidation-erosion resistance. In this work, the performance of the multi-component coating system (including the outer layer nitride based coating and inner TiAlCrSi oxidation barrier bond coat) was studied, and the coating's influence on the fatigue behavior of the titanium-based alloys were compared. Although the multi-component coating was initially optimized to improve the coating's high temperature oxidation and erosion resistance, the lower ductility nitride-based coating needs further work on microstructure or composition to improve its mechanical stress resistance and strain tolerance for use in cyclically loaded, turbine blade operating conditions. This is particularly true for GMPX and other γ-TiAl alloys because these intermetallic titanium alloys have limited ductility and are very sensitive to defects such as coating cracks. However, the inner layer TiAlCrSi-coating had better adhesion and ductility, and may be a suitable choice to improve the oxidation resistance of titanium alloys.

Oxidation Barrier Coatings↗
DOE OSTI2025

Diffusion of alloying and fission atoms in α-U investigated by first-principles calculation

Stability and diffusion of small defect clusters containing alloying or fission atoms (“F” is used to represent both atoms) in an α-uranium (U) crystal are investigated using first-principles calculations. Here, results indicate that different stable defect structures are observed for an interstitial defect and a cluster (F n V m ) containing different alloying or fission atoms and vacancies. An interstitial defect is found to be most stable either at the center of a pyramid pentahedron or in a 〈010〉 mixed dumbbell configuration and the latter one is reported for the first time. Formation energy of a small F n V m cluster depends on the distribution of vacancies. Based on these stable defects, new migration energies and paths have been explored in this work. Anisotropic migration of an interstitial defect by jumping between nearest centers of two pyramid pentahedrons or jumping between two mixed U-Zr dumbbells has been suggested. Furthermore, a new migration-rotation mechanism has been explored for the first time for a FV 2 cluster, resulting in a 3D diffusion. Finally, the effect of substitutional Pu atoms on the migration of a FV 2 cluster suggests that optimizing the Pu concentration may prohibit the diffusion of some alloying or fission atoms, increasing the safe performance of metallic fuels.

3D diffusion↗