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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The effects of Fe and Al on the phase transformations and mechanical behavior of β-Ti alloy Ti-11at.%Cr

Alloy composition is important for developing desired microstructures in beta-titanium (β-Ti) alloys during thermomechanical processing. In this work, the relatively low-cost alloying elements iron (Fe) and aluminum (Al) were added to a base Ti-11at%chromium (Cr) alloy and in-situ and ex-situ examination of the microstructural evolution and mechanical properties during tension, hardness, elevated temperature X-ray diffraction (XRD) and resonance ultrasound spectroscopy (RUS) were performed. The 400 °C XRD revealed that Ti-11at%Cr underwent β-to-ω and β-to-α transformations. Adding 0.85at% Fe reduced the volume fraction of the ω- and α-phases, and adding 5.3at% Al inhibited the β-to-ω transformation. The 400 °C RUS showed that the alloys containing the ω phase exhibited an increase in shear modulus (G) of ~140%, while the ω-free alloys exhibited an increase of only ~102%. The hardness and strength values of the ω-containing Ti-11Cr and Ti-11Cr-0.85Fe increased with increased ω-phase volume fraction when the ω/α ratio was greater than 0.25. The relationship between ω/α volume ratios and mechanical properties is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TaTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-titanium (Ta-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Nb. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nucleation and growth of α phase in a metastable β-Titanium Ti-5Al-5Mo-5V-3Cr alloy: Influence from the nano-scale, ordered-orthorhombic O" phase and α compositional evolution

We investigated the nucleation and growth of α precipitates in the presence of nano-scale, titanium-rich, ordered-orthorhombic O" precipitates formed during heating at 5 °C/min to 400 °C in a metastable β-Ti alloy, Ti-5Al-5Mo-5V-3Cr. The O" precipitates are found to assist α nucleation by serving as preferential nucleation sites. In the very initial stages of its precipitation, the α phase is found to have formed via a coupled diffusional-displacive mode as titanium-rich plates. At this stage, aluminum partitions equally between the β matrix and the growing α precipitates, but slowly diffuses up-hill into the α phase during isothermal aging at 400 °C for 15 h. The interplay between such pre-formed metastable phases and α can be exploited to tailor the microstructure, by refining the α distribution, and consequently improve the mechanical properties of β-Ti alloys. Finally, our work paves the way for exploiting this cascade of metastable phases for further microstructural engineering of β-Ti alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

LDRD 22A1059-068FP Tailoring the Properties of Multi-Phase Materials Through the Use of Correlative Microscopy and Machine Learning - Poster

High strength alloys with good ductility, hardness, and toughness are needed to meet stringent design requirements for extreme environments. One complication in this pursuit is the evidence that metals rarely exhibit both high strength and good fracture toughness as the underlying mechanisms work in opposition. An exception to this behavior is found in multiphase alloys that form complex microstructures of mixed phases with variable grain sizes and shapes that provide increased fracture toughness by the arrangement of their constituent elements. We propose to explore this phenomenon using state-of-the-art machine learning (ML) techniques in a new and novel manner to identify and correlate the critical microstructural features in a Titanium-10Vanadium-2Iron-3Aluminum (Ti-10V-2Fe-3Al) alloy that is reported to exhibit high strength and fracture toughness. Additionally, we will employ multiple, complementary characterization techniques such as optical microscopy, electron backscatter diffraction (EBSD), energy dispersive spectroscopy (EDS) and scanning electron microscopy to provide multi-layer, quantitative ground truth measures of the microstructures. This data will be used to train a Convolutional Neural Network (CNN) in a semi-supervised environment to identify key microstructural features such as ? platelet dimensions and locations and ?/? phase boundaries and correlate those features with the strength and toughness. Here the ? and ? nomenclature refers to hexagonal close pack (hcp) and body center cubic (bcc) crystal structures, respectively. Previous work has focused on popular alloys and typically used one characterization technique. This research is focused on a promising titanium alloy, uses multiple complimentary characterization tools to provide precise microstructural information and correlates to improved fracture toughness. The resulting ML tool can be trained for additional microstructural features, different alloy(s), and or target mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lattice Parameter Evolution during the β-to-α and β-to-ω Transformations of Iron- and Aluminum-Modified Ti-11Cr(at.%)

β-titanium (β-Ti) alloys are useful in diverse industries because their mechanical properties can be tuned by transforming the metastable β phase into other metastable and stable phases. Relationships between lattice parameter and β-Ti alloy concentrations have been explored, but the lattice parameter evolution during β-phase transformations is not well understood. In this work, the β-Ti alloys, Ti-11Cr, Ti-11Cr-0.85Fe, Ti-11Cr-5.3Al, and Ti-11Cr-0.85Fe-5.3Al (all in at.%), underwent a 400 °C aging treatment for up to 12 h to induce the β-to-ω and β-to-α phase transformations. Phase identification and lattice parameters were measured in situ using high-temperature X-ray diffraction. Phase compositions were measured ex situ using atom probe tomography. During the phase transformations, Cr and Fe diffused from the ω and α phases into the β matrix, and the β-phase lattice parameter exhibited a corresponding decrease. The decrease in β-phase lattice parameter affected the α- and ω-phase lattice parameters. The α phase in the Fe-free alloys exhibited α-phase c/a ratios close to those of pure Ti. A larger β-phase composition change in Ti-11Cr resulted in larger ω-phase lattice parameter changes than that for Ti-11Cr-0.85Fe. This work illuminates the complex relationship between diffusion, composition, and structure for these diffusive/displacive transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neural network interatomic potential-driven analysis of phase stability in Ti–V alloys at the atomistic scale

The evolution of the ω phase in titanium–vanadium (Ti–V) alloys is critical for their mechanical properties, particularly in aerospace and biomedical applications. Here, this study employs a Rapid Artificial Neural Network (RANN) potential to model the ω phase evolution at the atomistic level, demonstrating a high degree of consistency with experimental observations, unlike the Modified Embedded Atom Method (MEAM), which fails to capture this phase transformation accurately. RANN simulations replicate key phenomena such as the nucleation of α precipitates at ω/β interfaces and accurate lattice orientations, enhancing our understanding of phase stability and transformation kinetics. The findings affirm that RANN potentials can significantly improve the prediction accuracy of complex material behaviors, offering a powerful tool for designing advanced materials with tailored properties such as solute effect in various stacking fault energies. This approach not only bridges the gap between theoretical predictions and empirical data but also sets a new direction for future research in materials science, emphasizing the integration of machine learning techniques in the development and optimization of new alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomic-Scale Computational and Experimental Investigation of Twinning Mechanisms in HCP Systems

One of the major goals of the Materials Science and Engineering community is to achieve a fundamental understanding of how alloying affects the mechanical properties of structural materials. Titanium (Ti) and its alloys are particularly in demand due to their relatively lightweight, high strength and corrosion resistance. The low-temperature ductility of hexagonal close-packed (hcp) Ti known as α- Ti is linked to twinning. The addition of alloying elements can affect the deformation mechanisms leading to the change in macro-scale mechanical properties. To understand these effects, our objective is to study and quantify the energetics and kinetics of substitutional and interstitial solutes on the deformation mechanisms of hcp alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Active interlocking metasurfaces enabled by shape memory alloys

Interlocking metasurfaces (ILMs) are a newly developed joining technology that relies on arrays of interlocking features that transmit force and constrain motion between adjoining bodies in one or more directions. This study explores harnessing the shape memory effect (SME) in Nickel-Titanium shape memory alloys (NiTi SMAs) in structures fabricated using additive manufacturing (AM) to advance the development of active ILMs by creating unit cells that open or close at specific temperatures. The study encompasses designing and fabricating two distinct interlocking array configurations using near-equiatomic NiTi powder and the laser powder bed fusion (L-PBF) AM technique, following a previously developed AM process optimization framework to manufacture defect-free parts. To guide the design process, finite element analysis (FEA) was employed to predict strain values during engage-disengage cycles. The martensitic transformation characteristics of the ILMs were characterized. Thermomechanical testing revealed that the ILMs demonstrate high locking force once engaged, coupled with complete shape recovery and good cyclic stability. Digital image correlation (DIC) was also employed to validate the FEA predictions during the engage-disengage cycles. The results indicate that NiTi SMA-based ILMs can be designed and fabricated into complex shapes using L-PBF. By leveraging the SME, the functionality of an ILM can be improved upon. The combination of computational modeling, additive manufacturing, and thermomechanical and physical property characterization provides a framework for designing future ILMs out of active materials.

Additive manufacturing↗
DOE OSTI2024

Additive Friction Stir Deposition of a Tantalum–Tungsten Refractory Alloy

Additive friction stir deposition (AFSD) is a solid-state metal additive manufacturing technique, which utilizes frictional heating and plastic deformation to create large deposits and parts. Much like its cousin processes, friction stir welding and friction stir processing, AFSD has seen the most compatibility and use with lower-temperature metals, such as aluminum; however, there is growing interest in higher-temperature materials, such as titanium and steel alloys. In this work, we explore the deposition of an ultrahigh-temperature refractory material, specifically, a tantalum–tungsten (TaW) alloy. The solid-state nature of AFSD means refractory process temperatures are significantly lower than those for melt-based additive manufacturing techniques; however, they still pose difficult challenges, especially in regards to AFSD tooling. In this study, we perform initial deposition trials of TaW using twin-rod-style AFSD with a high-temperature tungsten–rhenium-based tool. Many challenges arise because of the high temperatures of the process and high mechanical demand on AFSD machine hardware to process the strong refractory alloy. Despite these challenges, successful deposits of the material were produced and characterized. Mechanical testing of the deposited material shows improved yield strength over that of the annealed reference material, and this strengthening is mostly attributed to the refined recrystallized microstructure typical of AFSD. These findings highlight the opportunities and challenges associated with ultrahigh-temperature AFSD, as well as provide some of the first published insights into twin-rod-style AFSD process behaviors.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2022

Reconstructing parent microstructures in martensitic and pearlitic Ti-Cu

Evaluating the microstructural evolution of parent phases has long been a challenge in metals with a partial or complete solid state transformation. Most parent microstructure evolution has to be inferred from the product microstructure, with some information permanently lost. Parent microstructure reconstructions relying on orientation relationships and EBSD data are a useful tool to overcome this challenge, though much background knowledge is required to do so. Here, this work introduces a reconstruction process for a eutectoid composition Ti-Cu binary alloy to evaluate the high temperature β-Ti phase from martensitic and pearlitic product microstructures. Martensitic microstructures were accurately reconstructed, enabling elucidation of β-Ti grain size and texture, and the employed script included for scientific reference. Pearlitic microstructures did not reconstruct effectively with the current process. However, new insight into the interfacial crystallographic orientations of pearlitic Ti-Cu microstructures was gleaned via this analysis, and future investigations of interest are discussed accordingly. Ultimately, these findings demonstrate tools widely implemented on conventional titanium and ferrous alloys can also be applied to understand parent microstructures in Ti-Cu and other alloys of emerging interest. This is especially of use as new manufacturing processes for such materials require understanding how parent phase microstructures respond to new, novel material processing such as AM.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Metal Scrap Upcycling with Shear Assisted Processing and Extrusion (ShAPE)

The overarching objective of this project is to convert metal scraps, such as aluminum, titanium, and other alloys provided by the industry, into extruded tubing, wires, and rods. Upcycling of scrap will be accomplished using Shear Assisted Processing and Extrusion (ShAPE). This approach is a new solution for recycling. The specific aims of this project are as follows: 1. Receive metal scrap under a Material Transfer Agreement (MTA), in the form of billets, from select industry partners that meet the following requirements: outer diameter of 1.245 inches (+/-0.003 inches), inner diameter drilled with a 0.404-inch drill bit, and a length of 4.0 inches (+/-0.01 inches). The billet must be cast or compacted to greater than 98% density. If the industry partner does not have the capabilities to prepare the billets, PNNL can make introductions to third-party entities as needed. Industry partners will also provide a composition analysis as weight percent. 2. Extrude metal scrap via the ShAPE process at PNNL. 3. Evaluate and benchmark the extrudate material properties per the ASTM B557-15 – Testing Tubulars Standard or similar wire and rod standards. 4. Characterize the extrudate microstructure for any of the following: grain size, second phase composition, and texture. Additional testing may include corrosion per the ASTM B117 standard and electro-potential. 5. Deliver specimens to industry partners under an MTA for additional third-party evaluations. Industry partners will, in return, provide a non-proprietary report on any testing, including testing per the ASTM B557-15, ASTM B117, and other industry standards. 6. PNNL will develop data and insights to support intellectual property capture, a published non-proprietary technical report, research collaborations, and commercialization opportunities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Design of additively manufactured methanol conversion reactor for high throughput production

Additively manufactured methanol conversion reactor was designed and fabricated for high throughput fuel production while capturing carbon dioxide. Here, the reactor designed is part of large effort in integrating electrolyzer and catalytic reactor system. Processing in fabricating the steel, titanium, and nickel alloy reactors were optimized to improve the catalyst deposition process and reaction efficiency. Microstructure of the additively manufactured reactors were characterized. General design is utilized to improve the performance of the reactor while exploring the benefit of freeform in additive manufacturing.

08 HYDROGEN↗
DOE OSTI2025

Accurate and efficient predictions of keyhole dynamics in laser materials processing using machine learning-aided simulations

The keyhole phenomenon has been widely observed in laser materials processing, including laser welding, remelting, cladding, drilling, and additive manufacturing. Keyhole-induced defects, primarily pores, dramatically affect the performance of final products, impeding the broad use of these laser-based technologies. The formation of these pores is typically associated with the dynamic behavior of the keyhole. So far, the accurate characterization and prediction of keyhole features, particularly keyhole depth, as a function of time, has been a challenging task. In situ characterization of keyhole dynamic behavior using the synchrotron X-ray technique is informative but complicated and expensive. Current simulations are generally hindered by their poor accuracy and generalization abilities in predicting keyhole depths due to the lack of accurate laser absorptance data. In this study, we develop a machine learning-aided simulation method that accurately predicts keyhole dynamics, especially in keyhole depth fluctuations, over a wide range of processing parameters. In two case studies involving titanium and aluminum alloys, we achieve keyhole depth prediction with a mean absolute percentage error of 10 %, surpassing those simulated using the ray-tracing method with an error margin of 30 %, while also reducing computational time. This exceptional fidelity and efficiency empower our model to serve as a cost-effective alternative to synchrotron experiments. Our machine learning-aided simulation method is affordable and readily deployable for a large variety of materials, opening new doors to eliminate or reduce defects for a wide range of laser materials processing techniques.

Computational fluid dynamics↗
DOE OSTI2023

H 2 generation by the 10 B(n,α) 7 Li reaction in high temperature water

H 2 produced in water from the 10 B(n,α) 7 Li fission reaction has been measured up to 300 °C. Thermal energy neutrons from the Rhode Island Nuclear Science Center's 2 MW reactor interact with boric acid-containing water in temperature-controlled high-pressure cells made from tubing of either titanium or zirconium alloy. After exposure for a minimum of 1 h, the solution sample is extracted and sparged with argon. The H 2 entrained by the sparging gas is sampled with a small mass spectrometer. A small amount of sodium is included in the boric acid solution so that after sparging, samples can be collected for 24 Na activation measurements in a gamma spectrometer to determine the neutron exposure and thus the total energy deposited in solution. The G-value (μmol/J) for H 2 production is obtained for water at a pressure of 25 MPa, over a temperature range from 20 °C to 300 °C. The weak temperature dependence of this yield between 150 °C and 200 °C demonstrates that the bimolecular reaction of pairs of e$^{–}_{aq}$ is a very minor source of H 2 in high LET tracks.

10B↗
DOE OSTI2023

Grain refinement in titanium prevents low temperature oxygen embrittlement

Interstitial oxygen embrittles titanium, particularly at cryogenic temperatures, which necessitates a stringent control of oxygen content in fabricating titanium and its alloys. Here, we propose a structural strategy, via grain refinement, to alleviate this problem. Compared to a coarse-grained counterpart that is extremely brittle at 77 K, the uniform elongation of an ultrafine-grained (UFG) microstructure (grain size ~ 2.0 µm) in Ti-0.3wt.%O is successfully increased by an order of magnitude, maintaining an ultrahigh yield strength inherent to the UFG microstructure. This unique strength-ductility synergy in UFG Ti-0.3wt.%O is achieved via the combined effects of diluted grain boundary segregation of oxygen that helps to improve the grain boundary cohesive energy and enhanced dislocation activities that contribute to the excellent strain hardening ability. The present strategy will not only boost the potential applications of high strength Ti-O alloys at low temperatures, but can also be applied to other alloy systems, where interstitial solution hardening results into an undesirable loss of ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Imaging and speciation of intracellular metallic implant debris using synchrotron-based X-ray fluorescence micro-spectroscopy: a study of two cases

Debris generated from total hip arthroplasty (THA) components made from metal alloys can cause, in some cases, inflammatory cell (e.g., macrophages) responses that lead to adverse local tissue reactions (ALTR) and implant failure. The lack of information on intracellular chemical alterations of metal debris has hindered the understanding of the pathogenesis of ALTR. The goal of this study was to characterize intracellular debris within macrophages using Synchrotron imaging and spectroscopy. We studied periprosthetic tissues of two retrieved THAs with (1) a metal-on-metal (MoM) articulation and (2) a metal-on-polyethylene (MoP) articulation exhibiting corrosion of the metal femoral head. The MoM-THA exhibited different valence states of chromium- and cobalt-containing debris, suggesting three different moieties: Cr 2 O 3 , CrPO 4 , and an alloy-oxide mixture. The findings further suggest that Cr 2 O 3 formed in the tribological interfaces of the implant, while CrPO 4 is a by-product of the phagocytosis process of cobalt alloy-containing debris. Titanium debris appeared to occur in a mixed crystalline/amorphous oxide state. It remains unclear if this chemical state results from the tribochemical processes at the implant surface or intracellular alterations. The MoP-THA specimen exhibited no intracellular particulate debris associated with macrohpages, indicating that the ALTR may be entirely triggered by metal ionic species in this case. A better understanding of in vivo chemical alteration of implant debris will aid in assessing the risk for ALTR during implant design and material choice. However, various techniques are needed to accurately determine the interaction between metal particles and the inta- and extra-cellular environment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Design and Development of Low Weight, Titanium Aluminide Airfoils for High Performance Industrial Gas Turbines meeting 65% Combined Cycle Efficiency (Final Report)

This project funded under DOE-FOA-0001816 was performed with the intent of evaluating the potential of utilizing a low density, high specific strength Titanium Aluminide (TiAl) alloy in a large annulus last stage gas turbine blade with the intent of improving combined cycle gas turbine efficiency toward a goal of reaching 65% efficiency. The project consisted of identifying a potentially suitable TiAl material for manufacture of such a large blade by investment casting. This included estimation of design properties for the selected alloy, trade studies using a baseline design created for a nickel based alloy cast in the TiAl alloy to evaluate potential design changes required for the use of this material and optimization of a prototype design for the same baseline application using the selected TiAl alloy. Several rounds of optimization were completed with the intent of meeting the baseline design targets with a resulting design that showed at least equivalent performance in terms of creep, LCF/TMF, HCF and aerodynamic damping potential. While it was found that significant reductions in blade loading on the disk were possible, the design resulting from the optimization met most lifing targets at the baseline size, but showed a reduction in margins in some areas in comparison to the Ni-based baseline design. Additionally, it was found that the low strain tolerance of the TiAl alloy for temperatures at and below the operational temperature of the attachment resulted in marginal, although still acceptable, creep rupture performance of the design. Due to results indicating the reduced potential for increasing turbine annulus compared to expectations a Phase II award was not proposed and it is not recommended to pursue additional design optimization efforts until further material advances with TiAl materials are achieved.

03 NATURAL GAS↗