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DOE OSTI2025

System and Machine Learning-Guided Materials Design for High-Pressure Hydrogen Compression

Cost-effective and reliable hydrogen compression remains a challenging barrier in the widespread adoption of hydrogen as an energy carrier. The prevailing technology of mechanical compression suffers from several drawbacks, some of which can be addressed by nonmechanical compression strategies (e.g., electrochemical or metal hydride-based thermal compression). Thermally driven metal hydride compression strategies typically rely on multistage metal hydride-based compressors; however, discovering or optimizing low-stability metal hydrides that can pressurize hydrogen upward of 1000 bar is difficult, both with respect to computational predictions and experimental validation. Here, in this study, we (1) demonstrate that simple machine learning-derived design rules can inform the rational design of alloying strategies yielding low-stability hydrides, (2) validate their experimental pressure–composition–temperature (PCT) isotherms up to 875 bar, and (3) utilize a dynamic system-level model of a metal hydride compressor design to evaluate their performance under realistic operating conditions. Importantly, this analysis yields predicted operational efficiencies of both 2-stage (90–875 bar) and 3-stage (20–875 bar) metal hydride compressors to enable further evaluation of this technology and its techno-economic outlook.

alloy optimization↗

DOE OSTI2024

Strength stability at high temperatures for additively manufactured alumina forming austenitic alloy

Several fast-spectrum nuclear reactors designed to generate high power (~450 MWe) rely on forced convection of media such as supercritical CO 2 , sodium, or liquid lead to cool the nuclear core, operating at temperatures up to 600 °C. Cost-effective, high-strength Fe-based alumina forming austenitic (AFA) alloys are a promising candidate for the fabrication of critical nuclear components. This study investigated laser powder bed fusion (LPBF) processing of an AFA alloy composition optimized for improved creep resistance. Electron microscopy revealed an elongated grain structure along the build direction with a fine sub-grain cellular structure decorated with (Cr,Fe,Nb) 23 C 6 carbide precipitates at the intercellular boundaries. Finally, at temperatures of 20–900 °C, the LPBF alloy's superior tensile properties compared to its arc-melted counterpart and other advanced steels (e.g., SS316) were attributed to the distribution of nano-sized carbide precipitates, whereas the high ductility was attributed to the LPBF alloy's elongated grain structure.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Creep resistance

High-temperature structural applications usually require creep resistance because some average stress is maintained for prolonged periods. Alloy and microstructural design guidelines for creep resistance are presented through established knowledge on creep behavior and its functional dependences on alloy microstructure. Important considerations related to creep resistance of alloys as well as those that are harmful to high-temperature properties are examined. Although most of the creep models do not predict observed creep behavior quantitatively, they are sophisticated enough to provide alloy or microstructural design guidelines. It is shown that creep-resistant microstructures are usually in conflict with microstructures that improve such other properties as stress rupture ductility. Greater understanding of the effects of environments on creep and stress rupture behavior of materials is necessary before one can optimally design alloys for applications in different environments.

Tien, J. K.↗

NASA NTRS1975

Preliminary study of oxide-dispersion-strengthened B-1900 prepared by mechanical alloys

An experimental oxide dispersion strengthened (ODS) alloy based on the B-1900 composition was produced by the mechanical alloying process. Without optimization of the processing for the alloy or the alloy for the processing, recrystallization of the extruded product to large elongated grains was achieved. Materials having grain length-width ratios of 3 and 5.5 were tested in tension and stress-rupture. The ODS B-1900 exhibited tensile strength similar to that of cast B-1900. Its stress-rupture life was lower than that of cast B-1900 at 760 C. At 1095 C the ODS B-1900 with the higher grain length-width ratio (5.5) had stress-rupture life superior to that of cast B-1900. It was concluded that, with optimization, oxide dispersion strengthening of B-1900 and other complex cast nickel-base alloys has potential for improving high temperature properties over those of the cast alloy counterparts.

Glasgow, T. K.↗

NASA NTRS2023

CALPHAD Models to Guide Refractory Alloys Additive Manufacturing: In-Situ Compounds Formation, Nanoparticles, and Impurities Considerations

This technical memorandum (TM) seeks to model and discuss aspects of nanoparticle and micrometer-scale particle or ‘microparticle’ inclusions in refractory metal alloy manufacturing, via a currently used additive manufacturing (AM) method that results in equivalent wt.% addition of dissolved elements in the melt pool composition and subsequent formation of nanometer-scale MC and MO inclusions. Additionally, the authors begin to consider the effects of oxygen (O), a ubiquitous impurity, in AM; and seek to understand a combined optimization of alloying, nano- and micro strengthening and refinement, elemental additions, and even in-situ compounds and alloys species formation. To gain insights, this TM focuses on a pair of refractory alloys currently of interest to NASA: tungsten-rhenium-tantalum carbide (with O impurities) (W-Re-TaC(-O)) and tungsten-rhenium-tantalum-carbon (with O impurities) (W-Re-Ta-C(-O)), which are processed via powder bed fusion (PBF)-SLM.

ICME integrated computational materials engineerin↗

DOE OSTI2025

Development and Evaluation of Embrittlement Resistant Alloys for Advanced LWR Cladding

The primary challenge preventing the deployment of reactor designs that leverage wrought FeCrAl as an advanced light-water reactor (LWR) cladding is irradiation hardening and embrittlement. Wrought FeCrAl alloys experience a loss of post-irradiation ductility and fracture toughness under low-temperature neutron irradiation (< 350°C)resulting from the combined effects of dislocation loop formation and the irradiation-enhanced precipitation of Cr-rich alpha-prime precipitates throughout the microstructure. Over the past decade, significant improvements in our understanding regarding the effect of Cr and Al content have been enabled through neutron irradiations, but even optimized wrought alloys such as C26M remain vulnerable to brittle failure during storage, transportation, and handling following irradiation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2002

Thermal Exposure Effects on Properties of Al-Li Alloy Plate Products

Aluminum-Lithium (AL-Li) alloys offer significant performance benefits for aerospace structural applications due to their higher specific properties compared with conventional aluminum alloys. For example, the application of an Al-Li alloy to the space shuttle external cryogenic fuel tank contributed to the weight savings that enabled successful deployment of International Space Station components. The composition and heat treatment of this alloy were optimized specifically for strength-toughness considerations for an expendable cryogenic tank. Time dependent properties related to reliability, such as thermal stability, fatigue, and corrosion, will be of significant interest when materials are evaluated for a reusable cryotank structure. As most aerospace structural hardware is weight sensitive, a reusable cryotank will be designed to the limits of the materials mechanical properties. Therefore, this effort was designed to establish the effects of thermal exposure on the mechanical properties and microstructure of one relatively production mature alloy and two developmental alloys C458 and L277. Tensile and fracture toughness behavior was evaluated after exposure to temperatures as high as 3oooF for up to IO00 hrs. Microstructural changes were also evaluated to correlate with the observed data trends. The ambient temperature parent metal data showed an increase in strength and reduction in elongation after exposure at lower temperatures. Strength reached a peak with intermediate temperature exposure followed by a decrease at highest exposure temperature. Characterizing the effect of thermal exposure on the properties of Al-Li alloys is important to defining a service limiting temperature, exposure time, and end-of-life properties.

Shah, Sandeep↗

DOE OSTI2025

Efficiently predicting pressure-composition-temperature diagrams to discover low-stability metal hydrides

Quantitatively accurate computational predictions of metal hydride thermodynamics are challenging but critical for alloy performance optimization across a multitude of technological domains, including hydrogen storage, compression, purification, and getters. Recent machine learning approaches have demonstrated great success in this area, but can potentially suffer from several shortcomings since they rely on imbalanced experimental training data and can have poor out-of-distribution (ood) test performance. Here, in this study, we circumvent such pitfalls by developing a computationally efficient, first principles-based workflow for direct prediction of metal hydride phase equilibrium, i.e., the pressure-composition-temperature (PCT) diagram. We then demonstrate its utility on predicting low stability hydrides derived from compositionally complex C14 Laves phase AB2 alloys. Specifically, we computationally predict and then experimentally validate an AB 2 alloy series (z < 0.6 for Ti 2−z Zr z CrMnFeNi) with ideal hydriding thermodynamics for a two-stage metal hydride-based compressor for pressurizing boil off from liquefied hydrogen. Importantly, this study lays the groundwork for accurate and efficient discovery/optimization of ood, low-stability hydrides for which purely data-driven approaches lack sufficient accuracy.

08 HYDROGEN↗

DOE OSTI2026

Accelerated creep profiling: a high-throughput thermal- and stress-gradient approach applied to additive and wrought stainless steel

Here, this study investigates logarithmic creep behavior at temperatures near room temperature in wrought and additively manufactured (AM) 316 L austenitic stainless steel. A novel high-throughput (HiTp) methodology employed thermal gradients to obtain stress- and temperature-dependence of creep behavior. The findings, based on 104 two-week creep tests, reveal significant differences in creep response between wrought and AM materials. Compared to the wrought material, the AM material exhibited a higher activation energy and a lower activation volume. These differences were attributed to the materials’ distinct microstructural features, e.g., dislocation cell structures and precipitate distributions, which alter the susceptibility to dislocation glide creep, particularly at stresses below the yield stress. The HiTp methodology provides both an accelerated determination of low-temperature creep mechanisms, offering critical data for the design and optimization of alloys in near-ambient, high stress applications.

316 L Stainless steel↗

DOE OSTI2025

Development of Multimaterial Graded Structure from Superalloys to Refractory Alloys

This research focused on developing hybrid microstructures for extreme environments where zone-specific performance is essential. Traditional structural applications rely on single alloy compositions, often requiring compromises in cost, corrosion resistance, or high-temperature stability, while dissimilar welding leads to abrupt material transitions and potential mechanical weaknesses. By employing a combinatorial approach, this study enabled a gradual transition of chemistries across components, allowing site-specific tailoring of microstructures. Leveraging additive manufacturing’s flexibility, this concept facilitated multi-material alloying and optimized fabrication strategies, unlocking new capabilities in high-performance applications while reducing manufacturing costs.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Development of Multimaterial Graded Structure from Superalloys to Refractory Alloys

36 MATERIALS SCIENCE↗

DOE OSTI2025

Manufacturability and performance response of developed Ni-based alloys for reactor environments

Under the Advanced Materials and Manufacturing Technologies program, two Ni-based alloys fabricated by laser powder bed fusion (LPBF) at Oak Ridge National Laboratory and by laser powder directed energy deposition (LP-DED) at Idaho National Laboratory have been evaluated: γ′-strengthened Haynes 282 and solution-strengthened Inconel 625. Printing defects were observed in the LPBF 282 alloy fabricated using a Renishaw AM250 machine, likely due to particle spattering during printing. For both the LPBF and LP-DED 282 alloys, annealing at 1,180°C for 1 h resulted in partial recrystallization and a bimodal grain distribution, and subsequent aging for 4 h at 800°C led to the formation of a high density of nano-size γ′-strengthening precipitates. Creep testing performed at 750°C revealed lower creep life and ductility for the LPBF and LP-DED 282 compared with wrought 282. X-ray computed tomography combined with optical and scanning electron microscopy microstructural characterization revealed crack formation in the LPBF 282 alloy during creep testing, initiated either from printing defects or from creep cavitation at grain boundaries. Creep cavitation and cracking at grain boundaries were also observed for the LP-DED 282 alloy, and optimization of the printing strategies and postheat treatments will be needed to fabricate high-performance 282 components for high-temperature nuclear applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Manufacturability and performance response of developed Ni-based alloys for reactor environments

Under the Advanced Materials and Manufacturing Technologies program, two Ni-based alloys fabricated by laser powder bed fusion (LPBF) at ORNL and laser powder directed energy deposition (LP-DED) at INL have been evaluated: γ′-strengthened Haynes 282 and solution-strengthened Inconel 625. Printing defects were observed in the LPBF 282 alloy fabricated using a Renishaw AM250 machine, likely due to particle spattering during printing. For both the LPBF and LP-DED 282 alloys, annealing at 1,180°C for 1 h resulted in partial recrystallization and a bimodal grain distribution, while subsequent aging for 4 h at 800°C led to the formation of a high density of nano size γ′-strengthening precipitates. Creep testing performed at 750°C revealed lower creep life and ductility for the LPBF and LP-DED 282 compared with wrought 282. X-ray computed tomography combined with optical and scanning electron microscopy microstructural characterization revealed crack formation in the LPBF 282 alloy during creep testing, initiated either from printing defects or from creep cavitation at grain boundaries. Creep cavitation and cracking at grain boundaries were also observed for the LP-DED 282 alloy, and optimization of the printing strategies and post heat treatments will be needed to fabricate high performance 282 components for high temperature nuclear applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1975

Segregation effects during solidification in weightless melts

Computer programs are developed and used in the study of the combined effects of evaporation and solidification in space processing. The temperature and solute concentration profiles during directional solidification of binary alloys with surface evaporation were mathematically formulated. Computer results are included along with an econotechnical model of crystal growth. This model allows: prediction of crystal size, quality, and cost; systematic selection of the best growth equipment or alloy system; optimization of growth or material parameters; and a maximization of zero-gravity effects. Segregation in GaAs crystals was examined along with vibration effects on GaAs crystal growth. It was found that a unique segregation pattern and strong convention currents exist in GaAs crystal growth. Some beneficial effects from vibration during GaAs growth were discovered. The implications of the results in space processing are indicated.

Li, C.↗

NASA NTRS2001

Microstructure, Mechanical Properties, Hot-Die Forming, and Joining of 47XD Gamma TiAl Rolled Sheets

The microstructure and mechanical properties, along with the hot-die forming and joining of Ti-47Al-2Nb-2Mn-0.8 vol% TiB, sheets (known as 47XD), produced by a low-cost rolling process, were evaluated. A near-gamma microstructure was obtained in the as-rolled condition. The microstructures of heat-treated sheets ranged from a recrystallized equiaxed near-gamma microstructure at 1,200 to 1,310 C, to a duplex microstructure at 1,350 C, to a fully lamellar microstructure at 1,376 C. Tensile behavior was determined for unidirectionally rolled and cross-rolled sheets for room temperature (RT) to 816 C. Yield stress decreased gradually with increasing deformation temperature up to 704 C; above 704 C, it declined rapidly. Ultimate tensile strength exhibited a gradual decrease up to 537 C before peaking at 704 C, followed by a rapid decline at 816 C. The modulus showed a gradual decrease with temperature, reaching approximately 72% of the RT value at 816 C. Strain to failure increased slowly from RT to 537 C; between 537 C and 704 C it exhibited a phenomenal increase, suggesting that the ductile-brittle transition temperature was below 704 C. Fracture mode changed from transgranular fracture at low temperature, to a mixture of transgranular and intergranular fracture at intermediate temperature, to ductile fracture at 816 C, coupled with dynamic recrystallization at large strains. Creep rupture response was evaluated between 649 and 816 C over the stress range of 69 to 276 MPa. Deformation parameters for steady-state creep rate and time-to-rupture were similar: activation energies of approximately 350 kJ/mol and stress exponents of approximately 4.5. Hot-die forming of sheets into corrugations was done at elevated temperatures in vacuum. The process parameters to join sheets by diffusion bonding and brazing with TiCuNi 70 filler alloy were optimized for test coupons and successfully used to fabricate large truss-core and honeycomb structures. Nondestructive evaluation methods, e.g., ultrasonic C-scans and thermography along with metallography, were used to characterize bond quality. Microstructural evaluation during heat treatment, identification of phases at the braze/matrix interface, determination of shear strengths of brazed joints, and deformation mechanisms during tensile and creep processes will be discussed.

Das, G.↗

NASA NTRS2003

Aging Optimization of Aluminum-Lithium Alloy C458 for Application to Cryotank Structures

Compared with aluminum alloys such as 2219, which is widely used in space vehicle for cryogenic tanks and unpressurized structures, aluminum-lithium alloys possess attractive combinations of lower density and higher modulus along with comparable mechanical properties. These characteristics have resulted in the successful use of the aluminum-lithium alloy 2195 (Al-1.0 Li-4.0 Cu-0.4 Mg-0.4 Ag-0.12 Zr) for the Space Shuttle External Tank, and the consideration of newer U.S. aluminum-lithium alloys such as L277 and C458 for future space vehicles. These newer alloys generally have lithium content less than 2 wt. % and their composition and processing have been carefully tailored to increase the toughness and reduce the mechanical property anisotropy of the earlier generation alloys such 2090 and 8090. Alloy processing, particularly the aging treatment, has a significant influence on the strength-toughness combinations and their dependence on service environments for aluminum-lithium alloys. Work at NASA Marshall Space Flight Center on alloy 2195 has shown that the cryogenic toughness can be improved by employing a two-step aging process. This is accomplished by aging at a lower temperature in the first step to suppress nucleation of the strengthening precipitate at sub-grain boundaries while promoting nucleation in the interior of the grains. Second step aging at the normal aging temperature results in precipitate growth to the optimum size. A design of experiments aging study was conducted for plate. To achieve the T8 temper, Alloy C458 (Al-1.8 Li-2.7 Cu-0.3 Mg-0.08 Zr-0.3 Mn-0.6 Zn) is typically aged at 300F for 24hours. In this study, a two-step aging treatment was developed through a comprehensive 2(exp 4) full factorial design of experiments study and the typical one-step aging used as a reference. Based on the higher lithium content of C458 compared with 2195, the first step aging temperature was varied between 175F and 250F. The second step aging temperatures was varied between 275F and 325F, which is in the range of the single-step aging temperature. The results of the design of experiments used for the T8 temper as well as a smaller set of experiments for the T6 temper will be presented. The process of selecting the optimum aging treatment, based on the measured mechanical properties at room and cryogenic temperature as well as the observed deformation mechanisms, will be presented in detail. The implications for the use of alloy C458 in cryotanks will be discussed.

Sova, B. J.↗

NASA NTRS2003

Aging Optimization of Aluminum-Lithium Alloy C458 for Application to Cryotank Structures

Compared with aluminum alloys such as 2219, which is widely used in space vehicle for cryogenic tanks and unpressurized structures, aluminum-lithium alloys possess attractive combinations of lower density and higher modulus along with comparable mechanical properties. These characteristics have resulted in the successful use of the aluminum-lithium alloy 2195 (Al-1.0 Li-4.0 Cu-0.4 Mg-0.4 Ag-0.12 Zr) for the Space Shuttle External Tank, and the consideration of newer U.S. aluminum-lithium alloys such as L277 and C458 for future space vehicles. These newer alloys generally have lithium content less than 2 wt. % and their composition and processing have been carefully tailored to increase the toughness and reduce the mechanical property anisotropy of the earlier generation alloys such 2090 and 8090. Alloy processing, particularly the aging treatment, has a significant influence on the strength-toughness combinations and their dependence on service environments for aluminum-lithium alloys. Work at NASA Marshall Space Flight Center on alloy 2195 has shown that the cryogenic toughness can be improved by employing a two-step aging process. This is accomplished by aging at a lower temperature in the first step to suppress nucleation of the strengthening precipitate at sub-grain boundaries while promoting nucleation in the interior of the grains. Second step aging at the normal aging temperature results in precipitate growth to the optimum size. A design of experiments aging study was conducted for plate. To achieve the T8 temper, Alloy C458 (Al-1.8 Li-2.7 Cu-0.3 Mg- 0.08 Zr-0.3 Mn-0.6 Zn) is typically aged at 300 F for 24 hours. In this study, a two-step aging treatment was developed through a comprehensive 24 full factorial design of experiments study and the typical one-step aging used as a reference. Based on the higher lithium content of C458 compared with 2195, the first step aging temperature was varied between 175 F and 250 F. The second step aging temperatures was varied between 275 F and 325 F, which is in the range of the single-step aging temperature. The results of the design of experiments used for the T8 temper as well as a smaller set of experiments for the T6 temper will be presented. The process of selecting the optimum aging treatment, based on the measured mechanical properties at room and cryogenic temperature as well as the observed deformation mechanisms, will be presented in detail. The implications for the use of alloy C458 in cryotanks will be discussed.

Sova, B. J.↗

NASA NTRS2003

Aging Optimization of Aluminum-Lithium Alloy L277 for Application to Cryotank Structures

Sova, B. J.↗