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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Increasing the composition range of a novel τ 11 -Al 4 Fe 1.7 Si alloy with additions of Mn

Automotive applications need low-cost, lightweight, high-temperature alloys to increase vehicle efficiency. The Al–Fe–Si system provides an opportunity to develop such a material, as it consists of three low-cost elements that are all abundant in nature. Specifically, the τ 11 -Al 4 Fe 1.7 Si ternary intermetallic phase is a high-temperature, lightweight phase with high strength and good corrosion resistance. However, this phase exhibits a narrow compositional range of stability, resulting in undesirable microstructures forming during solidification and processing, limiting its use in potential applications. Density functional theory (DFT) calculations and a thermodynamically-driven experimental approach utilizing diffusion couples were employed to study the effect of Mn on the stability and composition range of τ 11 -Al 4 Fe 1.7 Si. The DFT calculations showed a decrease in the energy of the structure when alloying with Mn. Experimental results confirmed the predictions from the DFT calculations, indicating that alloying with Mn increases the compositional range, and thus the processability of this phase. New phase diagrams and equilibria are proposed by exploring and determining phase boundaries for the τ 11 -Al 4 Fe 1.7 Si phase with Mn.

36 MATERIALS SCIENCE↗

NASA NTRS1972

NASA technology utilization survey on composite materials

NASA and NASA-funded contractor contributions to the field of composite materials are surveyed. Existing and potential non-aerospace applications of the newer composite materials are emphasized. Economic factors for selection of a composite for a particular application are weight savings, performance (high strength, high elastic modulus, low coefficient of expansion, heat resistance, corrosion resistance,), longer service life, and reduced maintenance. Applications for composites in agriculture, chemical and petrochemical industries, construction, consumer goods, machinery, power generation and distribution, transportation, biomedicine, and safety are presented. With the continuing trend toward further cost reductions, composites warrant consideration in a wide range of non-aerospace applications. Composite materials discussed include filamentary reinforced materials, laminates, multiphase alloys, solid multiphase lubricants, and multiphase ceramics. New processes developed to aid in fabrication of composites are given.

Leeds, M. A.↗

DOE OSTI2020

Revisit the VEC rule in high entropy alloys (HEAs) with high-throughput CALPHAD approach and its applications for material design-A case study with Al–Co–Cr–Fe–Ni system

Valence electron concentration (VEC) was treated as a useful parameter to predict solid solution phases, and the VEC rule was proposed for high entropy alloys (HEAs). However, this empirical rule has its limitations, which restricts its applications for phase predictions in HEAs. In this paper, we revisited the empirical VEC rule with the HT-CALPHAD approach in the Al–Co–Cr–Fe–Ni system. Our investigation showed that more than 90% compositions are observed to have BCC structures when 5.7≤VEC≤7.2 and we got 100% FCC structures when VEC≥8.4. Meanwhile, we proposed a data screening procedure to classify and discover the new HEAs. The concepts of average density (ρHEA), highest BCC/FCC temperatures ($T$ $^{max}_{BCC/FCC}$), and temperature ranges (ΔT BCC/FCC ) were introduced as useful data screening criteria to down-screen the candidate alloy compositions for specific engineering applications. In the current work, we have identified three HEA categories (refractory BCC HEAs, light-weight BCC HEA and refractory FCC HEAs) in the Al–Co–Cr–Fe–Ni system and proposed the best candidate in each group. Here, our investigation showed the HEA non-equiatomic composition space provides ample opportunities for the discovery of the next-generation HEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Structural uniformity and compositional homogeneity of solid-phase alloyed rod

Solid-phase processes have emerged as an alternative to fusion-based alloying to avoid coarse microstructures, undesirable phase formation, and high energy consumption. However, achieving uniform distribution of alloying elements during friction-based processing remains challenging due to highly heterogeneous thermomechanical conditions. This work evaluates the structural uniformity and compositional homogeneity of Al–Cu–Zn alloyed rods produced by friction extrusion (FE) and establishes the role of the rotational speed to feed rate ratio (N/V) on alloying effectiveness. A systematic matrix of FE experiments was conducted at constant extrusion ratio with N/V values ranging from 3.7 to 300. Compositional uniformity was assessed along the rod length (ICP-OES), in three dimensions (X-ray computed tomography), and at the microscale (SEM–EDS), supported by a gray-level co-occurrence matrix (GLCM)–based homogeneity metric. Smoothed particle hydrodynamics (SPH) simulations were used to reveal material flow and thermomechanical fields. Results show that N/V = 100 produces a high-shear mixing zone that eliminates the unmixed core and enables near-full dissolution and dispersion of Cu and Zn. At lower N/V, a laminar flow region persists at the rod center, causing segregation and large composition gradients. The combined experimental–computational analysis provides mechanistic insight into the transition from fragmented particle dispersion to thermomechanically assisted metallurgical mixing. This study establishes processing–structure relationships for solid-phase alloying and provides guidance for achieving homogenized compositions comparable to wrought alloys via rapid, scalable FE processing.

Aluminum↗

DOE OSTI2023

Compositionally Complex Alloys: Some Insights from Photoemission Spectroscopy

Photoemission spectroscopy (PES) is an underrepresented part of current and past studies of compositionally complex alloys (CCA) such as high-entropy alloys (HEA) and their derivatives. PES studies are very important for understanding the electronic structure of materials, and are therefore essential in some cases for a correct description of the intrinsic properties of CCAs. Here, we present several examples showing the importance of PES. First, we show how the difference between the split-band structure and the common-band structure of the valence band (VB), observed by PES, can explain a range of properties of CCAs and alloys in general. A simple description of the band crossing in CCAs composed from the early and late transition metals showing a split band is discussed. We also demonstrate how a high-accuracy PES study can determine the variation in the density of states at the Fermi level as a function of Cu content in Ti-Zr-Nb-Ni-Cu metallic glasses. Finally, the first results of an attempt to single out the contributions of particular constituents in Cantor-type alloys to their VBs are presented. The basic principles of PES, the techniques employed in studies presented, and some issues associated with PES measurements are also described.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Rapid grain refinement and compositional homogenization in a cast binary Cu50Ni alloy achieved by friction stir processing

Friction stir processing (FSP) has been increasingly adopted for joining and processing materials in automotive, aerospace and industrial construction. During FSP a dynamic competition between high-speed shear deformation and deformation-induced heating brings about a complex competition between multiple dynamic microstructural evolution mechanisms making it difficult to predict the microstructural evolution pathway. Hence, improved understanding of microstructural evolution mechanisms during FSP can be beneficial for continued growth in the adoption of FSP for demanding applications of future. Towards this goal, this study uses a model binary Cu – 50 at.% Ni alloy to clarify the effect of single and double pass FSP on the microstructural evolution of a coarse grained and compositionally heterogeneous cast microstructure. High energy synchrotron X-ray diffraction, electron backscatter diffraction, and nanoindentation are used to clarify the microstructural evolution due to FSP. The process of compositional homogenization of as-cast segregations is studied by energy dispersive spectroscopy and atom probe tomography. Our results show that a single fast FSP pass at 30 mm.s -1 produces a 100 µm deep layer of submicrometric and hall-petch hardened CuNi grains. The initial cast compositional heterogeneities in a micrometric scale is rapidly transformed to nano-sized domains, mainly confined at grain boundaries. Double pass FSP increases the penetration depth of the processed layer and leads to a 2.9 times grain growth relative to single pass FSP. Grain fragmentation, discontinuous dynamic recrystallization, grain growth, and twinning mechanisms are discussed. In conclusion, these results highlight the value of FSP for ultrafast grain refinement and compositional homogenization of cast alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Design of an additively manufactured functionally graded material of 316 stainless steel and Ti-6Al-4V with Ni-20Cr, Cr, and V intermediate compositions

This study presents a method for designing a computationally informed gradient pathway to fabricate a functionally graded material (FGM) with terminal alloys of 316 stainless steel (SS316) and Ti-6Al-4V via directed energy deposition additive manufacturing with powder feedstock. In this work, the grading is accomplished through the introduction of intermediate elements and alloys (Ni-20Cr, Cr, and V) to avoid the brittle Fe-Ti intermetallic phases that form in the direct liquid phase joining of Ti-alloys and stainless steels. Using a combination of equilibrium calculations and Scheil-Gulliver simulations, a compositional pathway was designed to avoid deleterious phases. FGM samples were fabricated and experimentally characterized to determine the viability of the pathway. A change in phases from fcc to bcc was predicted to occur within the Ni-20Cr/Cr gradient region, and this was validated through experimental characterization. No detrimental phases (intermetallic, Laves, or σ phases) formed along the gradient path, demonstrating a successful computationally-informed design and fabrication of an FGM from SS316 to Ti-6Al-4V.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Low Cost Al-Si Casting Alloy As In-Situ Composite for High Temperature Applications

A new aluminum-silicon (Al-Si) alloy has been successfully developed at NASA- Marshall Space Flight Center (MSFC) that has significant improvement in tensile and fatigue strength at elevated temperatures (500 F-700 F). The alloy offers a number of benefits such as light weight, high hardness, low thermal expansion and high surface wear resistance. In hypereutectic form, this alloy is considered as an in-situ Al-Si composite with tensile strength of about 90% higher than the auto industry 390 alloy at 600 F. This composite is very economically produced by using either conventional permanent steel molds or die casting. The projected material cost is less than $0.90 per pound, and automotive components such as pistons can be cast for high production rate using conventional casting techniques with a low and fully accounted cost. Key Words: Metal matrix composites, In-situ composite, aluminum-silicon alloy, hypereutectic alloy, permanent mold casting, die casting.

Lee, Jonathan A.↗

NASA NTRS2004

Aluminum-Alloy-Matrix/Alumina-Reinforcement Composites

Isotropic composites of aluminum-alloy matrices reinforced with particulate alumina have been developed as lightweight, high-specific-strength, less-expensive alternatives to nickel-base and ferrous superalloys. These composites feature a specific gravity of about 3.45 grams per cubic centimeter and specific strengths of about 200 MPa/(grams per cubic centimeter). The room-temperature tensile strength is 100 ksi (689 MPa) and stiffness is 30 Msi (206 GPa). At 500 F (260 C), these composites have shown 80 percent retention in strength and 95 percent retention in stiffness. These materials also have excellent fatigue tolerance and tribological properties. They can be fabricated in net (or nearly net) sizes and shapes to make housings, pistons, valves, and ducts in turbomachinery, and to make structural components of such diverse systems as diesel engines, automotive brake systems, and power-generation, mining, and oil-drilling equipment. Separately, incorporation of these metal matrix composites within aluminum gravity castings for localized reinforcement has been demonstrated. A composite part of this type can be fabricated in a pressure infiltration casting process. The process begins with the placement of a mold with alumina particulate preform of net or nearly net size and shape in a crucible in a vacuum furnace. A charge of the alloy is placed in the crucible with the preform. The interior of the furnace is evacuated, then the furnace heaters are turned on to heat the alloy above its liquidus temperature. Next, the interior of the furnace is filled with argon gas at a pressure about 900 psi (approximately equal to 6.2 MPa) to force the molten alloy to infiltrate the preform. Once infiltrated, the entire contents of the crucible can be allowed to cool in place, and the composite part recovered from the mold.

Kashalikar, Uday↗

DOE OSTI2020

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the posterior variance of the MFGP, our framework naturally enables uncertainty quantification, providing estimates of confidence in the predictions. We used density functional theory as high-fidelity prediction, while a ML interatomic potential is used as low-fidelity prediction. Practical materials’ design efficiency is demonstrated by reproducing the ternary composition dependence of a quantity of interest (bulk modulus) across the full aluminum–niobium–titanium ternary random alloy composition space. The MFGP is then coupled to a Bayesian optimization procedure, and the computational efficiency of this approach is demonstrated by performing an on-the-fly search for the global optimum of bulk modulus in the ternary composition space. The framework presented in this manuscript is the first application of MFGP to atomistic materials simulations fusing predictions between density functional theory and classical interatomic potential calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Ductility enhancement from interface dislocation sources in a directionally solidified beta + gamma + gamma-prime Ni-Fe-Al composite alloy

A directionally solidified beta + gamma + gamma-prime Ni-Fe-Al in situ composite alloy of composition Ni50Fe30Al20 has been used to investigate the effect of a plastically soft second phase on the mechanical behavior of a B2 ordered intermetallic alloy. This material exhibits extensive plasticity during compressive deformation at room temperature and fails in shear with extensive gamma + gamma-prime lamellar or rod pullout. The material also exhibits about 10 percent tensile elongation to fracture at room temperature, with final fracture that includes substantial necking of the gamma + gamma-prime lamellae or rods. Observation of slip lines and dislocation substructures discloses that the normally brittle beta matrix undergoes extensive plasticity in order to deform compatibly with the more ductile gamma phase. The plasticity of the beta matrix is accomplished by the generation of glissile dislocations into the beta matrix from the beta/gamma interface region and is enhanced because of a favorable beta-gamma orientation relationship for slip transfer. Ductility enhancement from interface-generated mobile dislocations generated from beta-gamma interfaces is compared to that observed in film-coated beta-NiAl single crystals and FeAl polycrystals.

Larsen, M.↗

NASA NTRS2003

Fabricating Composite-Material Structures Containing SMA Ribbons

An improved method of designing and fabricating laminated composite-material (matrix/fiber) structures containing embedded shape-memory-alloy (SMA) actuators has been devised. Structures made by this method have repeatable, predictable properties, and fabrication processes can readily be automated. Such structures, denoted as shape-memory-alloy hybrid composite (SMAHC) structures, have been investigated for their potential to satisfy requirements to control the shapes or thermoelastic responses of themselves or of other structures into which they might be incorporated, or to control noise and vibrations. Much of the prior work on SMAHC structures has involved the use SMA wires embedded within matrices or within sleeves through parent structures. The disadvantages of using SMA wires as the embedded actuators include (1) complexity of fabrication procedures because of the relatively large numbers of actuators usually needed; (2) sensitivity to actuator/ matrix interface flaws because voids can be of significant size, relative to wires; (3) relatively high rates of breakage of actuators during curing of matrix materials because of sensitivity to stress concentrations at mechanical restraints; and (4) difficulty of achieving desirable overall volume fractions of SMA wires when trying to optimize the integration of the wires by placing them in selected layers only.

Turner, Travis L.↗

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↗

DOE OSTI2023

Review of Recent Progress in Plasma-Facing Material Joints and Composites in the FRONTIER U.S.-Japan Collaboration

The plasma-facing components (PFCs) of future fusion reactors will have intricate structures and require multiple materials because no one material can simultaneously satisfy all the requirements of the component. The dissimilar material joints in PFCs must withstand extreme thermal and stress gradients under neutron irradiation. The Fusion Research Oriented to Neutron Irradiation and Tritium Behavior at Material Interfaces (FRONTIER) U.S.-Japan collaboration seeks to explore and explain the behavior of internal solid interfaces in PFCs under neutron irradiation. The first step of the collaboration was to identify the leading PFCs that should be studied further and prepare them for the next step, which will include neutron irradiation. Different strategies for material development are being pursued worldwide to produce robust PFCs. Here, in this work, an overview is presented of some of the most promising materials in the areas of copper alloys, tungsten-copper composites, tungsten-steel composites, additively manufactured tungsten, particle-reinforced tungsten, and tungsten and SiC fiber composites. Each material’s fabrication and benefits are described, and some discussion of remaining questions is given.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1997

NASA-UVA Light Aerospace Alloy and Structure Technology Program Supplement: Aluminum-Based Materials for High Speed Aircraft

This is the final report of the study "Aluminum-Based Materials for High Speed Aircraft" which had the objectives (1) to identify the most promising aluminum-based materials with respect to major structural use on the HSCT and to further develop those materials and (2) to assess the materials through detailed trade and evaluation studies with respect to their structural efficiency on the HSCT. The research team consisted of ALCOA, Allied-Signal, Boeing, McDonnell Douglas, Reynolds Metals and the University of Virginia. Four classes of aluminum alloys were investigated: (1) I/M 2XXX containing Li and I/M 2XXX without Li, (2) I/M 6XXX, (3) two P/M 2XXX alloys, and (4) two different aluminum-based metal matrix composites (MMC). The I/M alloys were targeted for a Mach 2.0 aircraft and the P/M and MMC alloys were targeted for a Mach 2.4 aircraft. Design studies were conducted using several different concepts including skin/stiffener (baseline), honeycomb sandwich, integrally stiffened and hybrid adaptations (conventionally stiffened thin-sandwich skins). Alloy development included fundamental studies of coarsening behavior, the effect of stress on nucleation and growth of precipitates, and fracture toughness as a function of temperature were an integral part of this program. The details of all phases of the research are described in this final report.

Starke, E. A., Jr.↗

DOE OSTI2024

Compositional effect on pressure-induced polymorphism in high-entropy alloys

Recently, pressure-induced polymorphic phase transitions were discovered in several fragmented high-entropy alloys (HEAs), offering a valuable opportunity to deepen our understanding of these materials. However, the chemical and physical factors that govern these transitions are still unclear. Here, in this work, we combined in situ high-pressure synchrotron X-ray diffraction, X-ray emission spectroscopy (XES), and high-resolution transmission electron microscopy (HRTEM) to systematically study the evolution of the atomic and electronic structures in the Cantor alloy and its face-centered-cubic ( fcc ) subset alloys (CoCrFeMnNi, CoCrFeNi, CoCrMnNi, CoFeMnNi, CoCrNi, CoFeNi, CoMnNi, CrFeNi, and FeMnNi). Surprisingly, diverse behavior was observed among these closely related alloys during compression and decompression, which includes irreversible, reversible fcc to hexagonal close-packed (hcp) phase transitions, or even no detectable phase transitions up to ∼40 GPa. HRTEM measurements confirmed that the fcc and hcp phases abided by the classic Shoji-Nishiyama orientation relationship during the transitions. XES data indicated that high-pressure suppresses the local magnetic moments in all the studied alloys, suggesting that magnetic states do not significantly influence the polymorphic transitions. By comparing the effects of the atomic size difference, entropy, valence electron concentration, and stacking fault energy across all the compositions studied, only the stacking fault energy shows a strong correlation with the phase transitions, indicating it plays a key role in inducing polymorphism in HEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electronic structure prediction of medium and high entropy alloys across composition space

We propose machine learning (ML) models to predict the electron density — the fundamental unknown of a material’s ground state — across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of descriptors and sampled compositions required for accurate prediction grows rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to the strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries while keeping descriptor-vector size nearly constant as alloy complexity increases. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.

materials science↗

DOE OSTI2024

Tailoring the nanotwin spacing of Ni-Mo-W alloys via composition and substrate temperature control

Alloy chemistry and deposition conditions can strongly influence the structure and properties of nanostructured materials. However, in Ni-Mo-W alloys, the limited influence of deposition rate on the twin spacing compels the exploration of other routes to tailor the structure and properties. This study was undertaken to investigate the effect of composition and substrate temperature on the nanotwin spacing of sputter-deposited Ni-Mo-W alloys. Increasing the Ni content from 84 at.% to 93 at.% doubled the average twin spacing from 1.8 nm to 3.8 nm, while raising the substrate temperature from room temperature to 200°C for a fixed Ni content of 91 at.% resulted in an increase from 2.9 nm to 5.0 nm. Concurrent weakening of the {111} texture occurred with both increased Ni and temperature. Furthermore, the combined effectiveness of composition and temperature demonstrated here provides a potential process window for tuning the twin spacing while maintaining the strongly textured columnar structure.

36 MATERIALS SCIENCE↗