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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

I.3.4.1.1 Overview of Advanced Characterization Within the Powertrain Materials Program (Task 4A1) (Oak Ridge National Laboratory); (Task 4A2) (Argonne National Laboratory); and (Task 4A3) (Pacific Northwest National Laboratory)

This report describes the activities performed during the third year of Thrust 4A, “Advanced Characterization,” within the DOE-EERE VTO PMCP. The goal of the PMCP, which was launched in October 2018, has been to accelerate design, development, demonstration, and deployment of new, cost-effective advanced alloy solutions via a modern ICME approach. The properties of these new materials are targeted to enable improvements in engine efficiency, lightweighting, and durability enhancement over the full range of on-road vehicle classes (e.g., Classes 1-8), including range extenders for future electric HD freight vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Beta-Stabilized Ti-5Al-5Mo-5V-3Cr Primary and Secondary Phase Characterization using Ultrasonic Attenuation

Ti-5Al-5Mo-5V-3Cr (Ti-5553) is a beta-stabilized titanium alloy being evaluated for its use in additive manufacturing. The development of effective nondestructive characterization tools will be critical for successful insertion of Ti-5553 into applications. The microstructure of Ti-5553 can be modified significantly, through heat treatments alone, to produce single β-phase microstructure or dual α-β microstructure with variations on the types and quantities of the α phase in a β matrix. In this work, a set of heat treatments was chosen to obtain a range of microstructures, followed by an investigation of the ultrasonic response to gauge the degree to which these variations could be detected. Ultrasonic attenuation was selected because of its ability to detect differences in grain size and, potentially, the existence and limited details of secondary phases . Initial results show a very distinctive difference in attenuation between the single phase β and the α+β microstructures, and smaller, but still significant, differences among the α+β microstructures indicating that this approach merits further development.

ultrasonic attenuation, Ti-5Al-5Mo-5V-3Cr, heat tr↗
DOE OSTI2021

Draft ASME Boiler and Pressure Vessel Code Cases and Technical Bases for Use of Alloy 617 for Constructions of Nuclear Component Under Section III, Division 5

The American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code currently only allows five materials for use in construction of nuclear components for high temperature service. These are: 2.25Cr-1Mo and V-modified 9Cr-1Mo steels, Types 304 and 316 stainless steels and the high nickel Alloy 800H. Since 2005, the US high temperature gas-cooled reactor program has been characterizing elevated temperature mechanical properties of Alloy 617 as the leading candidate construction material for the intermediate heat exchanger. After analysis of these experimental results, along with historical data and additional results available through the Generation IV International Forum, Very High Temperature Reactor, Materials Program Management Board Materials Handbook, a draft ASME Code Case to allow nuclear construction with Alloy 617 for temperatures up to 1750°F (954°C) has been developed. This report contains the Code Case for Low Temperature Service Construction of Section III, Division 5, Subsection HB, Subpart A, Class A and Subsection HC, Subpart A, Class B components, which has been approved in Section II, Materials, and Section III, Rules for Construction of Nuclear Facility Components. Supporting technical justification for the low temperature Code Case is also included. This Code Case allows use of Alloy 617 up to 800°F (425°C). This report also contains an updated draft of a Section III, Division 5, Subsection HB, Subpart B, Class A Code Case for Alloy 617 to qualify it for use in construction of nuclear components up to 1750°F (954°C) for service life up to 100,000 hours. The draft contained in Appendix 4, subject to editorial revision and approval by the ASME Special Task Group on Alloy 617 Code Qualification, will be submitted for approval by letter ballot by the appropriate ASME Committees. The technical justification supporting the Code Case is presented in Appendix 5 of this report. This background document is part of the information package that will be submitted with the Code Case for ballot.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Computational Exploration of High Entropy Alloys as Promising Materials for Future Beam Windows

With the ever-increasing demand for high beam power, the currently used beam-intercepting devices (BIDs) such as targets, and beam windows may not be able to handle the high power required for future accelerator complexes or the lifetime may be reduced drastically. As beam power increases, the damage incurred by BIDs, including thermal shock, fatigue, and irradiation damage, also rises. Therefore, it is imperative to design materials that can withstand high beam power for longer lifetimes. High entropy alloys (HEAs) have emerged as potential alternative materials for designing next-generation BIDs. In this study, we primarily focus on materials for developing beam windows for next-generation accelerator complexes. We propose an integrated approach that combines various computational techniques to study and design new materials. Specifically, we use CALPHAD, density functional theory (DFT), and molecular dynamics (MD) to comprehensively investigate the defect properties of suitable HEAs, offering potential alternatives for future beam windows. We begin by scanning the extensive phase space provided by Cr-Mn-V-Ti-Al-Co HEAs, selecting 8 compositions after evaluating approximately 120,000 unique compositions using CALPHAD. We, then employ DFT-informed machine learning techniques to develop force-field parameters. Finally, MD simulations using these developed force-field parameters will be used to study the effects of radiation damage on the defect and mechanical properties of the selected alloys. This research explains the use of the CALPHAD approach and shows how critical modeling (DFT and MD) is in developing novel material such as HEAs. It also highlights the promising role of machine learning in this field. The results from this study will greatly improve the novel materials development to be used in next-generation accelerator components, leading to higher beam power and longer operational times of BIDs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Development of PWHT-Free, Reduced Activation Creep-Strength Enhanced Bainitic Ferritic Steel for Large-Scale Fusion Reactor Components

A compositional modification has been proposed to validate an alloy design which potentially eliminates the requirement of post-weld heat treatment (PWHT) while preserving the advantage of mechanical properties in a reduced activation bainitic ferritic steel based on Fe-3Cr-3W-0.2V- 0.1Ta-Mn-Si-C, in weight percent, developed at Oak Ridge National Laboratory in 2007. The alloy design includes reducing the hardness in the as-welded condition for improving toughness, while increasing the hardenability for preserving the high-temperature mechanical performance such as creep-rupture resistance in the original steel. To achieve such a design, a composition range with a reduced C content combining with an increased Mn content has been proposed and investigated. Newly proposed “modified” steel successfully achieved an improved impact toughness in the as- welded condition, while the creep-rupture performance across the weldments without PWHT demonstrated ~50% improvement of the creep strength compared to that of the original steel weldment after PWHT. The obtained results strongly support the validity of the proposed alloy design.

Yamamoto, Yukinori↗
DOE OSTI2025

Isothermal solidification for high-entropy alloy synthesis

Kinetically trapping the high-temperature states through rapid cooling solidification is widely used for the synthesis of high-entropy alloys (HEAs), especially those with intrinsically immiscible elemental combinations. However, strategies need to be developed to overcome the fundamental limitations of rapid cooling solidification in controlling the crystallinity, structure and morphology of HEAs. Here, in this study, we introduce an isothermal solidification strategy for the synthesis of HEAs by rapidly altering the metal alloy composition through liquid–liquid interface reactions at low temperatures, for example, from 25 °C to 80 °C. We use gallium (Ga)-based metal as the sacrificial reagent and mixing medium. By directing the reactions to the interfaces between the Ga-based liquid metal and an aqueous metal ion solution, the foreign metal ions can be reduced at the interfaces and incorporated into the liquid metal quickly. HEAs with various crystallinity (single crystal, mesocrystal, polycrystal and amorphous), morphology (zero, two and three dimensions) and compositions can be achieved through the isothermal solidification. Ga can be completely consumed, resulting in Ga-free HEAs. If desired, Ga can be one of the metal elements in the final products. In situ liquid phase transmission electron microscopy (TEM) studies and theoretical analysis show the isothermal solidification mechanisms. Our direct observations show the enhanced mixing of liquid metal elements and the solidification process with fluctuating nucleation dynamics. The isothermal solidification marks a powerful strategy for HEA synthesis through an unexplored pathway of kinetically trapping the high-entropy states.

Zhang, Qiubo [Lawrence Berkeley National Laborator↗
DOE OSTI2020

Extreme shear-deformation-induced modification of defect structures and hierarchical microstructure in an Al–Si alloy

Abstract Extreme shear deformation is used for several material processing methods and is unavoidable in many engineering applications in which two surfaces are in relative motion against each other while in physical contact. The mechanistic understanding of the microstructural evolution of multi-phase metallic alloys under extreme shear deformation is still in its infancy. Here, we highlight the influence of shear deformation on the microstructural hierarchy and mechanical properties of a binary as-cast Al-4 at.% Si alloy. Shear-deformation-induced grain refinement, multiscale fragmentation of the eutectic Si-lamellae, and metastable solute saturated phases with distinctive defect structures led to a two-fold increase in the flow stresses determined by micropillar compression testing. These results highlight that shear deformation can achieve non-equilibrium microstructures with enhanced mechanical properties in Al–Si alloys. The experimental and computational insights obtained here are especially crucial for developing predictive models for microstructural evolution of metals under extreme shear deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Uncovering electronic and geometric descriptors of chemical activity for metal alloys and oxides using unsupervised machine learning

Here, we show that unsupervised machine learning (ML) using principal component analysis (PCA) provides a straightforward pathway for developing accurate and interpretable electronic-structure descriptors of the chemical and catalytic properties of materials. We demonstrate the approach by finding chemisorption descriptors for metal alloys and surface oxygens on metals and metal oxides. In both cases, the principal component (PC) descriptors yield ML models that predict the material’s chemical properties with competitive accuracy compared to ML models built using established descriptors. Importantly, interpreting the electronic-structure patterns captured by each PC descriptor via signal reconstruction suggests potential design motifs for future electronic-structure descriptor design and allows us to identify links between a material’s geometric and catalytic properties. Ultimately, we show that the unsupervised ML approach provides a route to find electronic-structure descriptors of the catalytic properties of materials that readily connect to geometric structure and composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Designing for cooperative grain boundary segregation in multicomponent alloys

Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that only competition is possible between solute species. In this paper, we show that solute elements can cooperate in the way they segregate to grain boundaries: In properly targeted alloys, the different chemical species cooperate to each fill complementary grain boundary sites disfavored by the other. By developing a theoretical “spectral” approach to this problem based on quantum-accurate grain boundary site distributions, we show how grain boundaries can be cooperatively alloyed, whether by depletion or enrichment. We provide machine-learned cosegregation information for over 700 ternary aluminum-based alloys and experimentally validate the concept in one ternary alloy where cosegregation is not expected by prior models but is expected based on the cooperative model.

grain boundaries↗
DOE OSTI2023

Irradiation creep measurement and microstructural analysis of chromium nitride–coated zirconium alloy using pressurized tubes

Environmental barrier coatings for Zr-based materials are currently under development to reduce oxidation and embrittlement in light-water reactors. Chromium nitride is one such candidate for this application, particularly as accident-tolerant fuel cladding. However, quantifying the impact of coatings on the irradiation-induced creep of zircaloy (Zry) is critical as this mechanism often exceeds thermal creep rates under light-water reactor operating conditions and can be a limiting design characteristic. Additionally, examining irradiation effects in the microstructure at the coating interface is key to understanding the compatibility of the material system. Here, to accelerate the experimental measurement of irradiation creep and microstructure evolution in CrN-Zry, compact, pressurized creep tubes were fabricated and irradiated in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Miniature, thin-walled rodlets fabricated from annealed Zr-Sn barstock were coated with CrN using physical vapor deposition (PVD) to nominal thicknesses of 4 and 8 μm. Coated and uncoated rodlet specimens were internally pressurized and welded, generating nominal circumferential hoop stresses of 0, 90, or 180 MPa under 300°C irradiation conditions. Twelve specimens were measured diametrically prior to irradiation using a low-cost, automated, contactless laser profilometer developed for this work. Specimens were irradiated in sealed capsules for one 25-day HFIR cycle, accumulating approximately 1.8 $\times$ 10 21 n/cm 2 fast fluence (E n > 10 MeV). The irradiated samples were retrieved and remeasured using the same profilometry system in a shielded hot cell facility. Irradiation creep between specimens was compared using standard statistical tests and showed that both thicknesses of CrN coating had a negligible effect on the irradiation creep strain of the Zry material. Microstructure characterization of pre- and post-irradiated CrN-Zry specimens showed minimal changes due to irradiation but did show a substantial O-rich region at the Zry-CrN interface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Status report on HFIR irradiation of optimized alumina forming alloys

Properties of FeCrAl alloys under neutron irradiation are of interest because of these materials’ potential application as accident-tolerant fuel cladding in nuclear systems. In parallel, alumina-forming austenitic (AFA) alloys are of interest for use as structural materials in advanced nuclear systems for their potential higher resistance to embrittlement and high-temperature steam oxidation resistance. An irradiation campaign for fiscal year 2024 has been developed under the Advanced Fuels Campaign to perform irradiation testing of various FeCrAl and AFA alloys in Oak Ridge National Laboratory’s High Flux Isotope Reactor (HFIR). The goals of this irradiation campaign are to (1) study the impact of minor alloying elements on the neutron-irradiated mechanical properties of FeCrAl alloys and (2) collect neutron-irradiated mechanical properties on AFA alloys for comparison with those of FeCrAl alloys. This campaign will include both tensile and fracture toughness specimens tested following HFIR irradiation at temperatures representative of normal operating conditions in light-water reactors. The pre-irradiation characterization to date, the irradiation plan for the FeCrAl and AFA specimens, and the subsequent post-irradiation experimental test plan are presented in this report, along with the status of HFIR builds and scheduled insertion dates.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ultra-strong tungsten refractory high-entropy alloy via stepwise controllable coherent nanoprecipitations

High-performance refractory alloys with ultrahigh strength and ductility are in demand for a wide range of critical applications, such as plasma-facing components. However, it remains challenging to increase the strength of these alloys without seriously compromising their tensile ductility. Here, we put forward a strategy to “defeat” this trade-off in tungsten refractory high-entropy alloys by stepwise controllable coherent nanoprecipitations (SCCPs). The coherent interfaces of SCCPs facilitate the dislocation transmission and relieve the stress concentrations that can lead to premature crack initiation. As a consequence, our alloy displays an ultrahigh strength of 2.15 GPa with a tensile ductility of 15% at ambient temperature, with a high yield strength of 1.05 GPa at 800 °C. The SCCPs design concept may afford a means to develop a wide range of ultrahigh-strength metallic materials by providing a pathway for alloy design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-performance ionomerless cathode anion-exchange membrane fuel cells with ultra-low-loading Ag–Pd alloy electrocatalysts

Rapid translation of catalysts from fundamental studies to high-performance devices could facilitate the process of developing and commercializing anion-exchange membrane fuel cells (AEMFCs). Traditionally, translation from material screening in three-electrode rotating disk electrode (RDE) cells to AEMFCs is complicated by differences in microenvironments, e.g. solid ionomer/membrane vs liquid electrolyte. Herein, we introduce a platform for translation to devices that utilizes ionomerless ultra-low-loading Ag-Pd alloy electrocatalyst cathodes synthesized by co-physical vapor deposition (PVD). Our ionomerless cathodes allow for systematic H 2 -O 2 AEMFC experiments while demonstrating comparable activity trends to those in three-electrode cells. Furthermore, here we show that our Ag 10 Pd 90 -based AEMFC reaches a peak power density of ~1 W cm$_{geo}^{-2}$ and ~10 W mg$_{PGM Cathode}^{-1}$ satisfying the U.S. Department of Energy’s platinum-group-metal (PGM) loading and cost targets. Our approach shows promise in facilitating the rapid translation between three-electrode studies and AEMFCs, offering a simple and effective design for decreasing PGM loadings.

25 ENERGY STORAGE↗
DOE OSTI2023

PdCu Alloy Catalyst for Inhibition‐free, Low‐temperature CO Oxidation

Designing robust catalysts for low‐temperature oxidation is pertinent to the development of advanced combustion engines to meet increasingly stringent emissions limitations. Oxidation of CO, hydrocarbon, and NO pollutants over platinum‐group catalysts suffer from strong inhibition due to their competitive adsorption, while coinage metals are generally slow at activating O 2 . Through computational screening, we discovered a PdCu alloy catalyst that completely oxidizes CO below 150 °C without inhibition by NO, propylene or water. This is attributed primarily to geometric effects and the presence of CO bound to Pd sites within the Cu‐rich surface of the PdCu alloy. Here, we demonstrate that the novel PdCu catalyst can be used in tandem with a PtPd catalyst to achieve sequential, inhibition‐free, complete oxidation of CO in a two‐bed system, while also achieving 50 % NO conversion below 120 °C. Moreover, neither water nor propylene adversely affect the low temperature CO oxidation activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hydrogen and Silicon Effects on Hexagonal Close Packed Fe Alloys at High Pressures: Implications for the Composition of Earth's Inner Core

Hexagonal close-packed (hcp) structured Fe-Ni alloy is believed to be the dominant phase in the Earth's inner core. This phase is expected to contain 4%–5% light elements, such as Si and H. While the effects of individual light element candidates on the equation of state (EoS) of the hcp Fe metal have been studied, their combined effects remain largely unexplored. Here, in this study, we report the equations of state for two hcp-structured Fe-Si-H alloys, namely Fe 0.83 Si 0.17 H 0.07 and Fe 0.83 Si 0.17 H 0.46 , using synchrotron X-ray diffraction measurements up to 125 GPa at 300 K. These alloys were synthesized by cold compression of Fe-9wt%Si in either pure H 2 or Ar-H 2 mixture medium in diamond-anvil cells. The volume increase caused by a H atom in hcp Fe-Si-H alloys is approximately eight times greater than that by a Si atom. We used the improved data set to develop a composition-dependent EoS that covers a wide range of compositions. Our calculated density and bulk sound velocity of hcp Fe-Si-H alloys suggest a large trade-off between Si and H contents in fitting the seismic properties of the inner core. Combining our new EoS with geophysical and geochemical constraints, we propose 1.6–3 wt% Si and 0.15–0.6 wt% H in the Earth's inner core.

58 GEOSCIENCES↗
DOE OSTI2021

Machine-Learning Microstructure for Inverse Material Design

Metallurgy and material design have thousands of years’ history and have played a critical role in the civilization process of humankind. The traditional trial-and-error method has been unprecedentedly challenged in the modern era when the number of components and phases in novel alloys keeps increasing, with high-entropy alloys as the representative. New opportunities emerge for alloy design in the artificial intelligence era. Here a successful machine-learning (ML) method is developed to identify the microstructure images with eye-challenging morphology for a number of martensitic and ferritic steels. Assisted by it, a new neural-network method is proposed for the inverse design of alloys with 20 components, which can accelerate the design process based on microstructure. The method is also readily applied to other material systems given sufficient microstructure images. This work lays the foundation for inverse alloy design based on microstructure images with extremely similar features.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantifying Dynamic Signal Spread in Real-Time High-Energy X-ray Diffraction

Abstract Measured intensity in high-energy monochromatic X-ray diffraction (HEXD) experiments provides information regarding the microstructure of the crystalline material under study. The location of intensity on an areal detector is determined by the lattice spacing and orientation of crystals so that changes in the heterogeneity of these quantities are reflected in the spreading of diffraction peaks over time. High temporal resolution of such dynamics can now be experimentally observed using technologies such as the mixed-mode pixel array detector (MM-PAD) which facilitates in situ dynamic HEXD experiments to study plasticity and its underlying mechanisms. In this paper, we define and demonstrate a feature computed directly from such diffraction time series data quantifying signal spread in a manner that is correlated with plastic deformation of the sample. A distinguishing characteristic of the analysis is the capability to describe the evolution from the distinct diffraction peaks of an undeformed alloy sample through to the non-uniform Debye–Scherrer rings developed upon significant plastic deformation. We build on our previous work modeling data using an overcomplete dictionary by treating temporal measurements jointly to improve signal spread recovery. We demonstrate our approach in simulations and on experimental HEXD measurements captured using the MM-PAD. Our method for characterizing the temporal evolution of signal spread is shown to provide an informative means of data analysis that adds to the capabilities of existing methods. Our work draws on ideas from convolutional sparse coding and requires solving a coupled convex optimization problem based on the alternating direction method of multipliers.

Engineering↗