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NASA NTRS2003

Use of Computed Tomography for Characterizing Materials Grown Terrestrially and in Microgravity

Computed Tomography (CT) has advanced considerably since being responsible for such dramatic advances in diagnostics within the medical field. It has become a major tool in non destructive evaluation (NDE), and is used in many fields as diverse as coal-mining to metal solidification to examination of rock cores. A review of industrial applications has been written by Dennis. It is only recently that the technique has been seriously used to determine composition through precise measurement of density. While such applications are restricted to cases when there is no ambiguity in the relationship of composition to density. Thus alloy solid solutions lend themselves to compositional analysis provided there is a large change in density with composition. The technique is most useful when rapid non-destructive evaluation is needed. Such cases will occur with samples returning from the International Space Station (ISS) when knowledge of the results could affect future strategies for processing of on-board samples. Experiments from those Principal Investigators (PI) that are most likely to benefit from early CT scanning are discussed. With a dearth of samples, the major emphasis in the first part of this project has been on preparing suitable standards, optimizing the CT technique for these applications, and using the CT system to determine density variations with temperature. An interesting application of CT has been in the examination of meteorites, which can be classified as space-grown materials and will certainly have solidified in a low gravity environment.

Gillies, Donald C.↗

NASA NTRS2020

Bonding to Bulk Metallic Glass using Aerospace-Grade Structural Adhesive

Bulk metallic glasses (BMGs) are non-crystalline metals with growing applications in aerospace. Due to their amorphous nature, BMGs generally exhibit stronger mechanical properties than most crystalline alloys and are more corrosion resistant. The limited reactivity of a corrosion resistant surface may explain the difficulty in establishing robust bonds to certain adhesives, especially commonly used structural adhesives for aerospace applications. Here, an amine cured aerospace adhesive was used for bonding an iron-nickel based BMG satellite component. Various types of processes were explored to avoid adhesive failure and increase bond strength. It was found that the BMG required specific chemical derivatization of the metal surface in order to achieve cohesive failure. Surface analysis was used to determine the mechanisms of adhesion enhancement. The process was optimized to maximize bond strength. This work helps explain the difficulties in bonding BMG materials and provides strategies for design of future bonded BMG components.

Roberts, Rose↗

NASA NTRS1984

Characterization of macrosegregation in ESR IN-718

Aspects of macrosegregation theory, such as dendrite arm spacing, pool profile and mushy zone depth are beneficial to developing consumable melting process for Ion Nickel IN-718, Electro-Slag Refining, especially ESR. Aspects of microsegregation theory, such as correlation of dendrite arm spacing with heat transfer mechanisms and local solidification time, are used to minimize remnant dendritism in both ESR and Vacuum Arc Remelting VAR IN-718. Specifically, ESR IN-718 must be optimized by developing practices which maximize ingot cooling rate and minimize the steepness of the solidus and liquidus isotherms. The knowledge concerning macrosegregation in consumable melted IN-718 is in the form of correlations. Since the isotherm steepness is undoubtedly involved, investigations which include a microgravity environment might separate microsegregation effects from macrosegregation effects. Accounting for the effects of gravity and density differences between the metal pool and the interdendritic fluid, in combination with the pool and mushy zone profiles, can lead to improved melting solidification practices for IN-718, and allow prediction of macrosegregation tendency to be incorporated into high temperature alloy design.

Domingue, J. A.↗

DOE OSTI2025

Influence of AA6061 surface preparation on the resistance to surface degradation of thermally grown boehmite films

Understanding substrate–coating interactions is crucial for designing durable, corrosion-resistant systems. This study investigates the effects of surface treatments— polishing, acid etching, and alkaline etching—on AA6061 aluminum alloy and its thermally grown boehmite coatings. Surface treatments were found to significantly alter boehmite film properties by modifying the alloy’s surface composition. X-ray photoelectron spectroscopy revealed a 10% alumina drop after acid etching alongside chemisorbed species formation in wet treatments. Structural analysis, including grazing incidence X-ray diffraction and TEM, showed α-Al 2 O 3 formation on polished surfaces, improving wear resistance but inducing cathodic E corr shifts, pointing to higher corrosion susceptibility. In contrast, acid and alkaline etching produced anodic E corr shifts with stable, pit-free films observed via potentiodynamic scans. Electrochemical impedance spectroscopy highlighted reduced oxide resistance with extended boehmite growth. The findings emphasize the role of surface pre-treatments and boehmite optimization in balancing durability and corrosion resistance for AA6061 substrates.

AA6061↗

DOE OSTI2025

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

CALPHAD-based ICME design of single-step aging to enhance mechanical strength of WAAM Haynes 282

To match the strength of wire-arc additive manufactured Haynes 282 to its wrought counterpart via a single-step aging heat treatment, the CALPHAD (Calculation of Phase Diagrams) method is integrated with physics-based process-structure-property models and experimental validation. The integrated computational materials engineering (ICME) framework simulates the effects of aging on γ′ and M 23 C 6 precipitation and the resulting yield strength. To improve simulation reliability, the interfacial energies between γ/γ′ and γ/M 23 C 6 carbides were estimated by comparison with precipitation kinetic modeling and measured precipitate sizes. γ′ and M23C6 were found to precipitate simultaneously between 640 and 860 °C, producing microstructures similar to those produced by two-step aging. The optimal γ′ size for peak yield stress was calculated to be 20–23 nm. WAAM Haynes 282 aged at 780 °C for 50 h exceeded the mechanical performance of its wrought counterpart subjected to two-step aging, though desired properties can also be achieved at 800 °C for 16 h or less. The error in yield strength is less than 20 MPa, demonstrating good agreement between the modeling framework and experiments. Creep studies showed that WAAM Haynes 282 exceeded the calculated rupture time, reaching 481 h. This proposed methodology can accelerate the design of aging heat treatments for any γ′-strengthened nickel-base alloy, minimizing the resources required for trial-and-error experiments.

CALPHAD↗

DOE OSTI2025

Building wet planets through high-pressure magma–hydrogen reactions

Close-in transiting sub-Neptunes are abundant in our Galaxy. Planetary interior models based on their observed radius–mass relationship suggest that sub-Neptunes contain a discernible amount of either hydrogen (dry planets) or water (wet planets) blanketing a core composed of rocks and metal. Water-rich sub-Neptunes have been believed to form farther from the star and then migrate inwards to their present orbits. Here we report experimental evidence of reactions between warm, dense hydrogen fluid and silicate melt that release silicon from the magma to form alloys and hydrides at high pressures. We found that oxygen liberated from the silicate melt reacts with hydrogen, producing an appreciable amount of water up to a few tens of weight per cent, which is much greater than previously predicted based on low-pressure ideal gas extrapolation. Consequently, these reactions can generate a spectrum of water contents in hydrogen-rich planets, with the potential to reach water-rich compositions for some sub-Neptunes, implying an evolutionary relationship between hydrogen-rich and water-rich planets. Therefore, detection of a large amount of water in exoplanet atmospheres may not be the optimal evidence for planet migration in the protoplanetary disk, calling into question the assumed link between composition and planet formation location.

Horn, H. W. [Arizona State University, Tempe, AZ (↗

DOE OSTI2025

Design and Implementation of Surface Eroding Thermocouples for Stage-One Modular Divertor Integration at the DIII-D Tokamak

The DIII-D has upgraded its upper divertor to a modular system using copper alloy pedestals to alter the divertor geometry without changing the vessel structure. Six new graphite tiles were designed for the shape and volume rise (SVR) divertor. Here, these new SVR tiles facilitated the formation of a poloidal array of 27 surface eroding thermocouples (SETCs) in the upper divertor region. At one location, a specialized recessed SETC, paired with a standard flush SETC, was installed in one of the ceiling tiles to provide comprehensive heat flux measurements, distinguishing between charged and noncharged particle contributions. Upgrades were made to the SETC system in the small-angle slot (SAS) divertor to improve overall performance. These upgrades included optimizing the feedthrough system to double the thermocouple cable capacity and reallocating cables from the SAS area to the SVR divertor. A compact isolation amplifier system with a fixed gain of 41 was employed to improve the signal level and minimize interference. Additionally, two analog-to-analog fiber systems were implemented for transmitting thermocouple signals over a single fiber, significantly reducing both noise levels and costs. The newly installed SETCs in the SVR divertor successfully completed initial commissioning testing. The SETCs captured the in-out asymmetry in the power distribution between the inner and outer strike points and demonstrated the dependency of the heat flux profile on the outer strike point location. During divertor detachment, heat flux mitigation was noted at the outer strike point location, while significant heat flux contributions from neutral particles were measured in the SVR divertor.

Divertor↗

NASA NTRS2019

High Performance GaN/AlGaN Ultraviolet Avalanche Photodiode Detector Technologies

Detection of ultraviolet (UV) bands provides distinct advantages for NASA, defense, and commercial applications, including increased spatial resolution, small pixel sizes, and large format arrays. AlxGa1-xN semiconductor alloys have attracted great interest for detection in the UV spectral region because of their potential for high optical gain, high sensitivity, and low dark current performance in ultraviolet avalanche photodiodes (UV-APDs). We are developing GaN/AlGaN UV-APDs that demonstrate consistent and reliable UV-APD performance and operation. For these UV detectors we have measured gains of above 5×10(exp 6) and high quantum efficiencies at ~350 nm enabled by a strong avalanche multiplication process. These UV-APDs are fabricated through high quality metal organic chemical vapor deposition (MOCVD) growth on lattice-matched, low dislocation density GaN substrates with optimized GaN/AlGaN UV-APD material growth and doping parameters. The high performance, variable-area GaN/AlGaN UV-APD detectors and arrays can be customized to a wide variety of sizes including large-area formats to enable sensing and high-resolution detection over UV bands of interest.

Sood, Ashok K.↗

DOE OSTI2024

High-Fidelity and High-Performance Computational Simulations for Rapid Design Optimization of Sulfur Thermal Energy Storage

Industrial process heating (IPH) accounts for approximately 70% of US manufacturing energy use and is primarily produced by fossil fuel combustion. Approximately 1500 TWht (approximately 60%) of IPH demand is in the temperature range of 100-300. Industrial applications in this temperature range include drying, hydrothermal processing, thermal enhanced oil recovery, food and beverage, bioethanol production, etc. Cost-effective thermal energy storage (TES) that increases the utilization of waste and renewable heat (solar, geothermal, etc.) could provide significant energy savings and reliable heat sources, decrease emissions, and increase US manufacturing competitiveness through reductions in fuel consumption. TES development has historically been dominated by technologies suitable for deployment with concentrating solar power (CSP). State-of-the-art thermal storage deployed commercially with power tower CSP plants uses a 60%/40% NaNO3/KNO3 molten salt and operates between temperatures of approximately 280 degrees Celsius and 570 degrees Celsius using a two-tank configuration. However, these nitrate salts are unsuitable for operation outside of this temperature range due to a high freezing point of approximately 220 degrees Celsius, and limits on high-temperature salt stability and corrosion resistance of containment alloys. Other materials being investigated for TES include those based on: (1) sensible energy storage (various molten salt compositions, inert solid particles, rocks or pebble beds, sulfur, water, concrete, graphite, etc.), (2) latent energy storage in materials that undergo solid-liquid phase change at relevant temperatures (organic materials for low-temperature applications, inorganic salts and/or metals for high-temperature applications), or (3) thermochemical energy storage (hydrides, hydroxides, carbonates, metal oxides, etc.). The application temperature and challenges pertaining to storage material and/or containment cost, energy density, long-term thermal and cyclic stability, and charge/discharge heat transfer effectiveness drive material selection for a given IPH or electricity generation application. Sulfur is a cheap commodity at $80/ton compared to $1100 - 1300/ton for conventional salts. When using a metric of storage cost per kWh, sulfur costs around 2-3 $/kWh. Previous sulfur TES development focused on high temperature (>600 degrees) concentrated solar power applications with sulfur encapsulated in pipes and flow of gaseous HTF (air) in the shell side. However, for lower-temperature IPH applications in the range of approximately 100-300 degrees Celsius Element 16 adopted a compact and scalable TES design with molten sulfur in the shell and HTF pipes submerged in the molten sulfur bath. The low-cost molten sulfur TES for dispatchable IPH has deployment potential for broad applications. The spatial and temporal evolution of the HTF and sulfur temperature is critical to the TES system performance, and thus detailed modeling can improve understanding of the performance and facilitate design improvements. Using high performance computing and computational fluid dynamics (CFD) a low-cost molten sulfur thermal energy storage (TES) system for industrial process heating (IPH) applications was developed. The unique challenges in CFD modeling of sulfur TES are the sharp property changes of sulfur relevant to the working temperatures. Above 159, liquid sulfur undergoes polymerization, and the viscosity of sulfur rapidly increases by several orders of magnitude between 159 degrees Celsius and 188 degrees Celsius, followed by a decrease in viscosity beyond 188 degrees Celsius due to thermal bound dissociation. In addition, various concentrations of H2S impurities can also modify sulfur viscosity. This numerical challenge is especially relevant to transient simulation of the sulfur TES charging and discharging processes as the extreme property variations limit the applicability of traditional heat transfer correlations. Transient CFD simulations including the temperature-dependent sulfur properties and geometric complexity of the TES design were used to predict the effect of natural convection during charging and discharging on the heat transfer process, sulfur temperature uniformity, charge/discharge rates, and performance of the storage devices. The CFD model was validated with experimental results for a full charge and discharge cycle. The work will show 3D and 2D simulation comparisons aimed to facilitate rapid design iterations and a machine learning based design optimization approach.

CFD↗

DOE OSTI2025

Evaluating the bond strength and fracture mechanisms of cold-sprayed zinc coating on AZ91 magnesium substrate via a combined experimental and computational approach

Magnesium (Mg) alloys are ideal candidates for automotive applications due to their high strength to weight ratio, castability, recyclability etc., however, they lack corrosion and oxidation resistance. Solid-state deposition techniques, such as cold spray, have been demonstrated to enhance their corrosion resistance as it relies on the severe plastic deformation of powder particles upon impact with the substrate to form a metallurgical bond with the substrate and within the coating. At cold sprayed interfaces, a heterogeneous microstructure is formed that includes some porosity, oxides and intermetallics which can significantly affect coating performance. Thus, establishing a direct correlation between the interface microstructure and its properties can aid in designing optimal cold spray parameters. In this study, we investigated the microstructure and mechanical properties of a zinc (Zn) coating deposited on a high pressure die cast (HPDC) AZ91 Mg substrate via high resolution scanning transmission electron microscopy, in situ micro-tensile testing, and finite element method (FEM) modeling. Micro-tensile pillars fabricated using the plasma focused ion beam (PFIB) successfully isolates the coating-substrate interface within the gauge length. The average bond strength of Zn-Mg interface was determined to be ∼140 MPa with failure occurring partially at the interface and mostly into the coatings. A detailed microstructural characterization revealed evidence of a strong metallurgical bonding at the Zn-Mg interface and formation of the C14 MgZn 2 laves phase interlayer resulting in a mixed mode of fracture during the micro-tensile experiments. FEM modeling reveals the stress distribution along the interfaces and suggests that a MgZn 2 layer thickness between 200–400 nm is optimum to increase the bond strength and minimize the triaxiality. Such a site-specific interfacial analysis with correlative computational modeling provides crucial insight into the overall performance of cold spray interfaces.

Bond strength↗

DOE OSTI2024

First-Principles Insights into the Thermodynamics of Variable-Temperature Ammonia Synthesis on Transition-Metal-Doped Cu (100) and (111)

Ammonia (NH 3 ) is one of the most produced chemicals worldwide. NH 3 synthesis predominantly utilizes the Haber–Bosch (HB) process, requiring high temperatures and pressures. Despite significant process advances, ample opportunity remains for improving the rate, selectivity, catalyst stability, and energy efficiency. Inspired by a recently developed programmable heating and quenching (PHQ) technique, we present in this paper a first-principles screening of candidate single-atom alloy catalysts generated from doping (111) and (100) surfaces of copper (Cu), an ineffective HB catalyst in its pure form. We predict the thermodynamics of two rate-limiting reactions, N 2 dissociative adsorption and the final hydrogenation step leading up to NH 3 release, at 400 and 900 K. Thermodynamically, the former reaction is favored at low temperatures, while the latter is favored at high temperatures. Vanadium-, chromium-, and molybdenum-doped Cu surfaces, due to intermediate M–N covalent bonding character, emerge as appealing candidate catalysts for PHQ NH 3 synthesis, as they balance the thermodynamics of the above-mentioned reaction steps at their respective optimal temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Formation of Y(x)Nd(1-x) Ba2Cu3O(7-delta) (0 = or < x < or = 0.7) Superconductors from an Undercooled Melt Via Aero-Acoustic Levitation

Melt processing of RE123 superconductors has gained importance in recent years. While the first high temperature superconductors (HTSCs) were made using traditional ceramic press and sinter technology, recent fabrication efforts have employed alternate processing techniques including laser ablation and ion beam assisted deposition for thin film fabrication of tapes and wires and melt growth for bulk materials. To optimize these techniques and identify other potential processing strategies, phase relation studies on HTSCs have been conducted on a wide variety of superconducting compounds using numerous processing strategies. This data has enhanced the understanding of these complex systems and allowed more accurate modeling of phase interactions. All of this research has proved useful in identifying processing capabilities for HTSCs but has failed to achieve a breakthrough for wide spread application of these materials. This study examines the role of full to partial substitution of Nd in the Y123 structure under rapid solidification conditions. Aero-acoustic levitation (AAL) was used to levitate and undercool RE123 in pure oxygen binary alloys with RE = Nd an Y along a range of compositions corresponding to Y(x)Nd(1-x) Ba2Cu3O(7-delta) (0 = or < x < or = 0.7) which were melted by a CO2 laser. Higher Y content spheres could not be melted in the AAL and were excluded from this report. Solidification structures were examined using scanning electron microscopy, electron dispersive spectroscopy, and powder x-ray diffraction to characterize microstructures and identify phases.

Gustafson, D. E.↗

DOE OSTI2024

Aging heat treatment design for Haynes 282 made by wire-feed additive manufacturing using high-throughput experiments and interpretable machine learning

Wire-feed additive manufacturing (WFAM) produces superalloys with complex thermal cycles and unique microstructures, often requiring optimized heat treatments. To address this challenge, we present a hybrid approach that combines high-throughput experiments, precipitation simulation, and machine learning to design effective aging conditions for the WFAM Haynes 282 superalloy. Our results demonstrate that the γ’ radius is the critical microstructural feature for strengthening Haynes 282 during post-heat treatment compared with the matrix composition and γ’ volume fraction. New aging conditions at 770°C for 50 hours and 730°C for 200 hours were discovered based on the machine learning model and were applied to enhance yield strength, bringing it on par with the wrought counterpart. This approach has significant implications for future AM alloy production, enabling more efficient and effective heat treatment design to achieve desired properties.

CALPHAD↗

NASA NTRS1995

Damage-mitigating control of a reusable rocket engine for high performance and extended life

The goal of damage mitigating control in reusable rocket engines is to achieve high performance with increased durability of mechanical structures such that functional lives of the critical components are increased. The major benefit is an increase in structural durability with no significant loss of performance. This report investigates the feasibility of damage mitigating control of reusable rocket engines. Phenomenological models of creep and thermo-mechanical fatigue damage have been formulated in the state-variable setting such that these models can be combined with the plant model of a reusable rocket engine, such as the Space Shuttle Main Engine (SSME), for synthesizing an optimal control policy. Specifically, a creep damage model of the main thrust chamber wall is analytically derived based on the theories of sandwich beam and viscoplasticity. This model characterizes progressive bulging-out and incremental thinning of the coolant channel ligament leading to its eventual failure by tensile rupture. The objective is to generate a closed form solution of the wall thin-out phenomenon in real time where the ligament geometry is continuously updated to account for the resulting deformation. The results are in agreement with those obtained from the finite element analyses and experimental observation for both Oxygen Free High Conductivity (OFHC) copper and a copper-zerconium-silver alloy called NARloy-Z. Due to its computational efficiency, this damage model is suitable for on-line applications of life prediction and damage mitigating control, and also permits parametric studies for off-line synthesis of damage mitigating control systems. The results are presented to demonstrate the potential of life extension of reusable rocket engines via damage mitigating control. The control system has also been simulated on a testbed to observe how the damage at different critical points can be traded off without any significant loss of engine performance. The research work reported here is built upon concepts derived from the disciplines of Controls, Thermo-fluids, Structures, and Materials. The concept of damage mitigation, as presented in this report, is not restricted to control of rocket engines. It can be applied to any system where structural durability is an important issue.

Ray, Asok↗

NASA NTRS2002

Minimizing Segregation During the Controlled Directional Solidification of Dendritic Alloys Publication: Metallurgical and Materials Transactions

Gravity-driven thermosolutal convection that arises during controlled directional solidification (DS) of dendritic alloys promotes detrimental macro-segregation (e.g. freckles and steepling) in products such as turbine blades. Considerable time and effort has been spent to experimentally and theoretically investigate this phenomena; although our knowledge has advanced to the point where convection can be modeled and accurately compared to experimental results, little has been done to minimize its onset and deleterious effects. The experimental work demonstrates that segregation can be. minimized and microstructural uniformity promoted when a slow axial rotation is applied to the sample crucible during controlled directional solidification processing. Numerical modeling utilizing continuation and bifurcation methods have been employed to develop accurate physical and mathematical models with the intent of identifying and optimizing processing parameters.

Grugel, R. N.↗

NASA NTRS2014

Development of Aluminum-Lithium 2195 Gores by the Stretch Forming Process

Aluminum-Lithium alloy 2195 exhibits higher mechanical properties and lower density than aluminum alloy 2219, which is the current baseline material for Space Launch System (SLS) cryogenic tank components. Replacement of Al 2219 with Al-Li 2195 would result in substantial weight savings, as was the case when this replacement was made on the shuttle external tank. A key component of cryogenic tanks are the gores, which are welded together to make the rounded ends of the tanks. The required thicknesses of these gores depend on the specific SLS configuration and may exceed the current experience base in the manufacture of such gores by the stretch forming process. Here we describe the steps taken to enhance the formability of Al-Li 2195 by optimizing the heat treatment and stretch forming processes for gore thicknesses up to 0.75", which envelopes the maximum expected gore thicknesses for SLS tanks. An annealing treatment, developed at Marshall Space Flight Center, increased the forming range and strain hardening exponent of Al-Li 2195 plates. Using this annealing treatment, one 0.525" thick and two 0.75" thick gores were manufactured by the stretch forming process. The annealing treatment enabled the stretch forming of the largest ever cross sectional area (thickness x width) of an Al-Li 2195 plate achieved by the manufacturer. Mechanical testing of the gores showed greater than expected ultimate tensile strength, yield strength, modulus, and elongation values. The gores also exhibited acceptable fracture toughness at room and LN2 temperatures. All of the measured data indicate that the stretch formed gores have sufficient material properties to be used in flight domes.

Volz, M. P.↗

NASA NTRS2014

Development of Aluminum-Lithium 2195 Gores by the Stretch Forming Process

Volz, M. P.↗