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At least 667 records · Page 37

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DOE OSTI2021

Passivation-driven speciation, dealloying and purification

Thin passivating surface oxide layers on metal alloys form a dissipation horizon between dissimilar phases, hence harbour an inherent free energy and composition gradient. We exploit this gradient to drive order and selective surface separation (speciation), enabling redox-driven enrichment of the core by selective conversion of low standard reduction potential (E°) components into oxides. Additionally, coupling this oxide growth to volumetric changes during solidification allows us to create oxide crystallites trapped in a metal (‘ship-in-a-bottle’) or extrusion of metal fingerlings on the heavily oxidized particle. We confirm the underlying mechanism through high temperature X-ray diffraction and characterization of solidification-trapped particle states. We demonstrate that engineering the passivating surface oxide can lead to purification via selective dealloying with concomitant enrichment of the core, leading to disparate particle morphologies.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Low-Pressure Diffusion Bonding of Vanadium to Commercially Pure Titanium and Ti-6Al-4V

Modern technology increasingly requires components to be made from specific high-performance materials. To support complex multi-metal structures, a variety of techniques are required to join dissimilar metal parts with precise shapes. This study evaluates vacuum diffusion bonding as a method for joining titanium and vanadium, focusing on both pure titanium and the common alloy Ti-6Al-4V. We employ modest pressure provided by a weight and simple surface preparation to simulate the most commercially applicable process. Here, we show that Ti-6Al-4V alloy bonds readily to V, forming a continuous, clearly defined interdiffusion layer with predictable kinetics. Conversely, commercially pure Ti forms a crack-prone bond with V that fails to improve at higher bonding temperatures or longer times. We attribute this failure to the concentration of stress caused by the ß-to-α phase transformation in Ti. The contrasting bonding efficacy between pure Ti and the alloy provides insight into the crystallographic interactions that occur at the interface during bonding and cooling. These results provide surprising insight into a new method for bonding Ti alloys to V and possibly other metals that share the body-centered cubic crystal structure.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Hydrogen trapping energetics at BCC iron-helium interfaces

Density functional theory (DFT) calculations have been performed to assess the trapping and segregation strength of hydrogen (H) to helium (He) interfaces in BCC (Fe) as a function of He density and surface orientation. The He density ranges from 0 to 2 He/V which corresponds to equilibrium bubbles that are expected to form in the structural components in a fusion reactor environment. The DFT calculations consist of a slab of BCC metal and an initial lattice of FCC He. Here, the report on the binding energy of H to these interfaces as well as the migration barriers into and away from the surface, which together provide information on the de-trapping energy for H at He bubbles. It was found that the binding energy of H to He-Fe interfaces decreases with increasing He density. Migration barriers are also modified due to the He density, which are sensitive to the surface orientation as well as the diffusion pathway. These results provide valuable first-principles energetics that are necessary for higher-order, mesoscale models, and provide insight into the extent to which He bubbles may trap tritium in fusion structural materials.

42 ENGINEERING↗

DOE OSTI2025

Carboxyl-functionalized perovskite enables ALD growth of a compact and uniform ion migration barrier

Mixed-halide wide-band-gap perovskites are critical components of highly efficient tandem cells, but their operating stability is limited by halide migration. Metal oxides deposited via atomic layer deposition (ALD) have been shown to block halide migration; however, previously pursued methods result in inhomogeneous nucleation and growth. We hypothesized that functionalizing the perovskite surface with ALD-active carboxyl groups could promote nucleation and enable higher-temperature metal oxide growth. We find that 5-ammonium valeric acid iodide (5-AVAI) facilitates the formation of a compact and uniform aluminum oxide (Al 2 O 3 ) layer and allows growth at 100°C compared with the previous limit of 75°C. We demonstrate that halide migration into the C 60 electron transport layer is reduced by a factor of 10 compared with the reference case. Finally, Al 2 O 3 -capped perovskite solar cells with a band gap of 1.78 eV retain 90% of their initial power conversion efficiency after 1,000 h of continuous operation under 1-sun illumination at 55°C.

Al2O3↗

DOE OSTI2020

Selective CO 2 electrocatalysis at the pseudocapacitive nanoparticle/ordered-ligand interlayer

Enzymes feature the concerted operation of multiple components around an active site, leading to exquisite catalytic specificity. Realizing such configurations on synthetic catalyst surfaces remains elusive. In this article, we report a nanoparticle/ordered-ligand interlayer that contains a multi-component catalytic pocket for high-specificity CO 2 electrocatalysis. The nanoparticle/ordered-ligand interlayer comprises a metal nanoparticle surface and a detached layer of ligands in its vicinity. This interlayer possesses unique pseudocapacitive characteristics where desolvated cations are intercalated, creating an active-site configuration that enhances catalytic turnover by two orders and one order of magnitude against a pristine metal surface and nanoparticle with tethered ligands, respectively. The nanoparticle/ordered-ligand interlayer is demonstrated across several metals with up to 99% CO selectivity at marginal overpotentials and onset overpotentials of as low as 27 mV, in aqueous conditions. Furthermore, in a gas-diffusion environment with neutral media, the nanoparticle/ordered-ligand interlayer achieves nearly unit CO selectivity at high current densities (98.1% at 400 mA cm -2 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Electromagnetic Modeling of Lattice Structures in Additively Manufactured Electric Machines

Recent advancements in metal additive manufacturing (AM) show great potential to revolutionize the design and manufacturing of electromagnetic components used in the field of electrical engineering. Lattice structures directly printed by AM processes typically offer better structural performance with reduced weight, such as high stiffness, surface area, elongation, energy absorption, and porosity, than the solid counterpart. This paper aims to study the electromagnetic modeling of lattice structures used in additively manufactured magnetic cores or windings for electric machines. Three dimensional (3D) electromagnetic finite element (FE) analysis with high performance computing (HPC) shows the highest fidelity in predicting the electromagnetic performance of designs with lattice structures by preserving complex geometry details. FE-based homogenization methods have also been explored to potentially speed up concept design. A case study based on an additively manufactured axial-flux permanent magnet machine with a Hilbert pattern stator validates the discussed electromagnetic modeling approaches.

Chung, Shi-Uk [ANSYS, Inc.]↗

DOE OSTI2022

Simulation of Liquid Lithium Divertor Geometry Using SOLPS-ITER

Here, plasma-facing component (PFC) geometries are evaluated for a Fusion Nuclear Science Facility (FNSF) design to find solutions that are compatible with flowing liquid lithium components while satisfying requirements from the perspective of plasma and neutral particle transport. Flowing liquid metal (LM) divertor systems offer important advantages due to continual regeneration of the surface material, but may require modifications from standard optimized tokamak divertor designs. Scrape Off Layer Plasma Simulator for the International Thermonuclear Experimental Reactor (SOLPS-ITER) simulations are used to compare standard vertical target, open, and balanced baffled geometries. It is found that the open geometry offers little control of neutral particles and has narrow operating windows where the divertor fluxes can be lowered to acceptable levels, while maintaining the required upstream density. The addition of neutral baffles allows greater control over the divertor conditions with less impact on the upstream density. The divertor neutral pressure in the baffled geometry is slightly higher than the open divertor, but not as large with a vertical target. A first-pass coupling of the SOLPS solution with sheath and implantation/erosion models to compute the lithium emission shows that the lithium is largely confined to the near-surface region due to the small ionization mean free path and large main ion flow toward the surface. The lithium source was varied by three orders of magnitude. At the highest rate, when the sourced lithium approaches the level of the main ion recycling flux, a high core lithium concentration (~10%) is observed with only moderate power dissipation to affect the divertor plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Historical Context and Perspective on Allowable Stresses and Design Parameters in ASME Section III, Division 5, Subsection HB, Subpart B

In the 1970s, the U.S. Nuclear Regulatory Commission (NRC) issued Regulatory Guide (RG) 1.87 (Rev 1, June 1975) to provide interim licensing guidelines to aid applicants in implementing the 10 CFR Part 50 requirements with respect to American Society of Mechanical Engineers (ASME) Boiler Pressure and Vessel Code (BPVC) Class 1 components operating at elevated temperatures for high-temperature gas-cooled reactors, liquid-metal fast-breeder reactors, and gas-cooled fast-breeder reactors. RG 1.87 referenced ASME Code Case 1592 for materials and design and Code Cases 1593, 1594, 1595, and 1596 for fabrication and installation, examination, testing, and overpressure protection, respectively.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Experimental Procedure and Results for Contact Thermal Conductance Measurements performed during FY 2021

Weapons Test Engineering groups at LANL are responsible for testing and simulating weapon assemblies and subassemblies in support of qualification and certification of nuclear weapon systems. The complex nature of the assemblies themselves coupled with the loading environments, gives rise to low confidence and high uncertainties in the interpretation of both experimental and simulated results. In an effort to reduce these uncertainties, a project was started at LANL to perform focused and systematic experiments combined with simulations to increase confidence in both arenas. A key goal of the work performed under the Delivery Environments (DE) Testbeds to Reduce Uncertainties in Simulations and Tests TRUST program, focuses on identifying and minimizing sources of uncertainty associated with experimental and computational techniques. Specifically, with the above as motivation, a measurement procedure was developed by MST-8 to perform thermal conductivity measurements on cylinders of both similar and dissimilar metallic systems as a function of loading conditions and varying material interface morphologies between these components.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

36 MATERIALS SCIENCE↗

DOE OSTI2022

MSW Variability Mapping and Conversion to Biofuel

MSW (Municipal Solid Waste) is a form of biomass which consists of categorized components of waste/trash. The general categories are paper, yard trash, construction & debris, appliances, tires, glass, metals, aluminum & steel cans, plastics, organics, inorganics, and HHW (Household Hazardous Waste). This project focuses on the factors within a region or population that contribute to variability in the composition of MSW and in turn MSW’s convertibility to biofuel. A list of contributors was determined (Social Vulnerability Index, Access to Public Transportation, Racial Distribution, GDP, Personal Income) and then JMP was used to perform a Multivariate analysis to determine correlations and a Partial Least-Squares regression to determine Variable Importance Plots for each MSW category. In addition to data analysis, the convertibility of MSW to biofuel was studied via microwave pyrolysis system in order to separate and characterize the various gaseous and bio-oil products.

09 BIOMASS FUELS↗

DOE OSTI2022

Surveillance Test Articles Development

Material degradation in Advance Test Reactors (ATR) is governed by irradiation, corrosion, elevated temperature exposure and cyclic mechanical creep-fatigue loads. This degradation information during reactor operation condition is limited. Hence, material damage monitoring is a key aspect of the design, analysis and licensing of ATR components. The idea is to monitor material component operation conditions of component by using a surveillance test article. This test article is fabricated with bi-metal configuration with two different thermal expansion coefficients, and design is motivated by Simplified Model Test (SMT) specimen which can capture structure-like mechanical response. Upon raising temperature of the bi-metal test article configuration, expansion mismatch results tensile load on specimen. Thus, temperature dependent passively actuated loading is achieved. The idea is to place this surveillance test article in reactor at location ‘x’ to surveil the mechanical response at critical location ‘y’. By calibrating the test article design, material degradation at critical location can be surveilled through assessing the degradation in surveillance test article. This study presents test article development with different material combinations and follow-up experimental testing work through passively loading test article with temperature history. The test article geometry and observed test results are presented in presentation slides.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Calcined Polyethyleneimine-Coated Optical Fibers for Distributed pH Monitoring at High Pressures and Temperatures

In the oil and gas, CO2 sequestration, H2 subsurface storage, and geothermal energy sectors, subsurface pH measurements are critical for monitoring the geochemical conditions and estimating potential corrosion rates of wellbore systems. Real-time pH measurements in these conditions are vital for detecting and predicting corrosion deterioration of wellbore components that may jeopardize the safety and continued operation of wellbore systems. Previous tests using metal oxide-based coatings (TiO2) provided strong responses at elevated temperatures and moderate pressure stability but provided poor differentiation between acidic and alkaline solutions. Building off the pH responsiveness of the TiO2 surface and known pH sensitivity of amine-based polymers, a coating based on the secondary amine polymer polyethyleneimine (PEI) was developed. As the polymer itself is highly water soluble and easily removed by aqueous solutions, the sensor coating was treated with a high temperature (500 °C) calcination procedure in air to convert it into a more stable oxidized coating capable of withstanding hot aqueous solutions without dissolving while retaining linear pH sensitivity from pH values between 2 and 11. The sensor performance was measured using optical transmission measurements in solutions of various pHs and using optical backscatter reflectometry for distributed pH sensing demonstration in wellbore-relevant pressures (up to 1,000 psi) and temperatures (80 °C).

Shumski, Alexander↗

DOE OSTI2023

Epitaxial growth of highly symmetrical branched noble metal-semiconductor heterostructures with efficient plasmon-induced hot-electron transfer

Epitaxial growth is one of the most commonly used strategies to precisely tailor heterostructures with well-defined compositions, morphologies, crystal phases, and interfaces for various applications. However, as epitaxial growth requires a small interfacial lattice mismatch between the components, it remains a challenge for the epitaxial synthesis of heterostructures constructed by materials with large lattice mismatch and/or different chemical bonding, especially the noble metal-semiconductor heterostructures. Here, we develop a noble metal-seeded epitaxial growth strategy to prepare highly symmetrical noble metal-semiconductor branched heterostructures with desired spatial configurations, i.e., twenty CdS (or CdSe) nanorods epitaxially grown on twenty exposed (111) facets of Ag icosahedral nanocrystal, albeit a large lattice mismatch (more than 40%). Importantly, a high quantum yield (QY) of plasmon-induced hot-electron transferred from Ag to CdS was observed in epitaxial Ag-CdS icosapods (18.1%). This work demonstrates that epitaxial growth can be achieved in heterostructures composed of materials with large lattice mismatches. The constructed epitaxial noble metal-semiconductor interfaces could be an ideal platform for investigating the role of interfaces in various physicochemical processes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Work Hardening Model of Structure in Hall-Petch Strengthening

The microstructural length scale of metals changes by orders of magnitude under extreme processing conditions producing a concurrent wide range of mechanical strength and plasticity behaviors. A unified stress-strain σε σ(ε) model is formulated that’s based on superposing the components of asymptotic-curvilinear work hardening Θσ Θ(σ) to qualify and quantify these mechanical behaviors. This approach accounts for the rapid strengthening of metals beyond the initial yield point, through extended steady-state deformation, to the structural instability. The relationship between the softening coefficients cbi c bi of the work hardening formulation Θσ Θ(σ) and strength are found to reveal the microstructural scale in the material. Specifically, the rapid decrease in the slope of the Θσ Θ(σ) curve provides a measure for microstructural size consistent with a functional Hall-Petch relationship of strength. A successful application is shown for the tensile behavior of pure aluminum microstructures that result from extreme plastic deformation by equal-channel angle pressing.

Hall-Petch strengthening↗

DOE OSTI2025

New molecular components of high and low affinity iron import systems in Drosophila

The high abundance and molecular versatility of iron have led to its universal presence in biological systems, yet its absorption is exceptionally challenging. Animals and yeasts use divalent metal transporters to import iron, but yeasts also employ the multicopper oxidase Fet3p for high-affinity iron uptake when iron-starved. Using long-term iron depletion in Drosophila, we identified four components involved in iron absorption: Multicopper oxidase-4 (Mco4), a Fet3p ortholog, is essential for surviving iron starvation, whereas the cytochrome b561 enzymes Fire (Ferric Iron Reductase) and Fire-like, as well as cytochrome b5 protein Firewood, are required for iron absorption under normal conditions. This study reports the presence of a high-affinity iron uptake system in an animal, a cytochrome b5 electron donor for ferric iron reduction, and intestinal ferric reductases, and provides a valuable resource for further exploration of genes involved in iron homeostasis, transport, and absorption.

Iron↗

DOE OSTI2023

Scalable in situ non-destructive evaluation of additively manufactured components using process monitoring, sensor fusion, and machine learning

Laser Powder Bed Fusion (L-PBF) Additive Manufacturing (AM) is among the metal 3D printing technologies most broadly adopted by the manufacturing industry. However, the current industry qualification paradigm for critical-application L-PBF parts relies heavily on expensive non-destructive inspection techniques, which significantly limits the use-cases of L-PBF. In situ monitoring of the process promises a less expensive alternative to ex situ testing, but existing sensor technologies and data analysis techniques struggle to detect sub-surface flaws (e.g., porosity and cracking) on production-scale L-PBF printers. In this work, an in situ NDE (INDE) system was engineered to detect subsurface flaws detected in X-Ray Computed Tomography (XCT) directly from process monitoring data. A multilayer, multimodal data input allowed the INDE system to detect numerous subsurface flaws in the size range of 200–1000µm using a novel human-in-the-loop annotation procedure. Furthermore, a framework was established for generating probability-of-detection (POD) and probability-of-false-alarm (PFA) curves compliant with NDE standards by systematically comparing instances of detected subsurface flaws to post-build XCT data. Here, we also introduce for the first time in the AM in situ sensing literature the a 90/95 – the flaw size corresponding to a 90% detection rate on the lower 95% confidence interval of the POD curve. The INDE system successfully demonstrated POD capabilities commensurate with traditional NDE methods. Traditional ML performance metrics were also shown to be inadequate for assessing the ability of the INDE system’s flaw detection performance. It is the hope of the authors that future studies will adopt the POD and PFA approach outlined here to provide better insight into the utility of process monitoring for AM.

36 MATERIALS SCIENCE↗