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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials↗
DOE OSTI2025

High-Entropy Alloys for Accelerator Beam Window Applications

Development of novel high-entropy alloys (HEAs) is currently underway for potential use as beam windows in future multi-megawatt target systems at Fermilab. HEAs encompass a new class of materials with a vast design space allowing for material properties to be tailored for particular applications and to potentially offer improved resistance to beam-induced radiation damage and thermal shock effects. The alloy systems being studied consist of several compositions of AlCoCrMnTiV with 4 6 component elements. These alloys are all predicted by CALPHAD simulation to have a single-phase BCC crystal structure and low density, with some compositions displaying ordered, nanoscale precipitates. This presentation will briefly discuss alloy design and synthesis before giving a detailed description of the characterization studies of these HEAs in both the pristine state and post-irradiation by low-energy heavy ions to high damage levels. Electron microscopy techniques to quantify elemental homogeneity and composition, determine grain size, shape, and orientation, and quantify lattice parameters, defect structures and precipitate phases are all being used to study alloy microstructures. Mechanical properties of the alloys at the microscale will be reported. The evolution of these properties as a function of radiation damage will also be described. Bulk thermal characteristics of these HEAs have been tested to measure specific heat capacity and coefficient of thermal expansion as a function of temperature. To determine bulk tensile properties a miniature tensile testing apparatus is under development; it s commissioning will be covered briefly. The talk will conclude with our plans for alloy down-selection.

Burleigh, A. [Fermilab]↗
NASA NTRSDate not supplied

Development of Computational Materials Workflows for Additively Manufactured Metallic Materials to Enable Accelerated Prediction of Fatigue Performance

The maturation of computational materials approaches for fatigue performance prediction in a qualification and certification process is stifled by the ability to validate complex, microstructure-based simulations. Such a validation strategy bears immediate challenges including generating accurate virtual microstructures, efficiently solving physics-based mechanical simulations over relevant spatial and temporal scales, and acquiring high-fidelity calibration and validation data at the appropriate length scale. This presentation will overview these common challenges and present a case study to demonstrate a computational materials workflow for additively manufactured metallic materials. In this study, process-specific defects are characterized using segmented X-Ray micro-computed tomography measurements and overlaid on virtual microstructures. Accelerated crystal plasticity-based fatigue simulations are performed to demonstrate cyclic evolution and localization of mechanical fields in the vicinity of defects in response to their precise spatial configuration. An example of how this computational materials workflow may support next-generation qualification is discussed.

computational materials↗
DOE OSTI2026

Modeling the contributions to acoustic nonlinearity from complex dislocation networks using 3D dislocation dynamics

Nonlinear ultrasonic parameters are highly sensitive to microstructural features that affect macroscale material behavior, providing a nondestructive means to characterize their evolution. Although dislocations are known to be a strong source of acoustic nonlinearity, establishing quantitative links between the acoustic nonlinearity parameter (β), measured via Second Harmonic Generation, and dislocation morphology—such as dislocation length and density—remains an open challenge. This work advances the numerical modeling of dislocation–β relationships using 3D dislocation dynamics (DD) simulations in two approaches: a “static” method computing strain and stress fields from dislocation configurations in the absence of external loading, and a “quasi-static” method to estimate β from the curvature of dislocation lines under applied load. First, the static method is combined with finite element analysis to investigate a recent assertion that heterogeneous initial strain fields can induce higher harmonic generation in a linear elastic medium; the present results do not corroborate this outcome. Then, the quasi-static method is applied to multiple-dislocation scenarios through parametric studies, revealing behaviors not predicted by analytical models, such as the competing interactions of edge and screw dislocations and the significant influence of applied stress on β. Finally, the simulations are used to model SHG experimental results and validate the hypothesis that β can decrease during plastic deformation, despite increasing dislocation density. As the DD code used here is open-source, it provides a practical platform for future investigation into microstructure–β relationships important to the interpretation of SHG results.

Materials science↗
DOE OSTI2024

Phase separation during the direct powder bed fusion of SiC

Powder bed fusion (PBF) is an attractive additive manufacturing option for fabrication of SiC object with complex geometries. However, the density and microstructure controls remain a challenge. This study is aimed at understanding laser–SiC interactions, with emphasis on microstructure-processing relationships, to identify potential solutions for the process improvement. SiC tubes were fabricated by PBF of pure SiC powders without sintering additives. Further, comprehensive analysis by X-ray diffraction, Raman spectroscopy, and electron microscopy indicated that binding of SiC particles was achieved by incongruent melting of SiC to a Si/C mixture containing SiC micro- and nanocrystallites. The phase evolution under laser irradiation of SiC was explained by phase diagrams. This study uncovered the PBF SiC microstructure at different length scales and the relationship between the microstructure and the processing parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Perspectives on Quenching and Tempering 4340 Steel

Steels are ubiquitous due to their affordability and the landscape of useful properties that can be generated for engineering applications. But to further expand the performance envelope, one must be able to understand and control microstructure development by alloying and processing. In this paper we use multiscale, advanced characterization to better understand the structural and chemical evolution of AISI 4340 steel after quenching and tempering (Q&T), including the role of quench rate and short-time, isothermal tempering below 573 K (300 °C), with an emphasis on carbide formation. We compare the microstructure and/or property changes produced by conventional tempering to those produced by higher temperature, short-time “rapid” tempering. We underscore that no single characterization technique can fully capture the subtle microstructure changes like carbon redistribution, transition carbide and/or cementite formation, and retained austenite decomposition that occur during Q&T. Only the use of multiple techniques begins to unravel these complexities. After controlled fast or slow quenching, η transition carbides clearly exist in the microstructure, likely associated with autotempering of this high martensite start temperature (Ms) steel. Isothermal tempering below 598 K (325 °C) results in the relief of carbon supersaturation in the martensite, primarily by the formation of η transition carbides that exhibit a range of carbon levels, seemingly without substitutional element partitioning between the carbide and matrix phases. Hägg transition carbide is present between 300 °C and 325 °C. After conventional tempering at or above 598 K (325 °C) for 2 h, cementite is predominant, but small amounts of cementite are also present in other conditions, even after quenching. Previous work has indicated that silicon (Si) and substitutional elements partition between the cementite, which initially forms under paraequilibrium conditions, and the matrix. Phosphorous (P) may also be preferentially located at cementite/matrix interfaces after high temperature tempering. Slower quench rates result in greater amounts of retained austenite compared to those after fast quenching, which we attribute to increased austenite stability resulting from “autopartitioning”. Rapid, high temperature tempering is also found to diminish tempered martensite embrittlement (TME) believed to be associated with the extent of austenite decomposition, resulting in mechanical properties not attainable by conventional tempering, which may have important implications with respect to industrial heat treatment processes like induction tempering. Controlling the amount and stability of retained austenite is not only relevant to the properties of Q&T steels, but also next-generation advanced high strength steels (AHSS) with austenite/martensite mixtures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In-situ ion irradiation of fission products in a spent UO 2 fuel

This study investigates the behavior of fission gas bubbles and five metal precipitates (5MPs) (Mo, Ru, Rh, Tc, Pd) in spent uranium dioxide (UO 2 ) fuel under various ion irradiation doses, temperatures, and flux conditions. Utilizing in-situ ion irradiation and advanced transmission electron microscopy, we analyzed the evolution of fission gas bubbles and 5MPs in UO 2 samples from the Belgium Reactor 3 (BR-3). Our findings reveal significant shrinkage of fission gas bubbles and 5MPs with increasing irradiation dose, accompanied by a decrease in pair density. We demonstrate that ion irradiation induces a homogeneous re-solution process where individual atoms are ejected from bubbles and precipitates, leading to their dissolution and subsequent re-precipitation in the matrix. In conclusion, this study provides critical insights into the dynamic behavior of fission products under irradiation, facilitating the development of predictive models and contributing to the optimization of nuclear fuel performance and safety.

Fission products↗
DOE OSTI2022

Electrochemical Control of the Morphology and Functional Properties of Hierarchically Structured, Dendritic Cu Surfaces

Electrodeposited dendritic copper foams have been extensively studied as an electrocatalyst for CO 2 reduction reaction (CO 2 RR). Many parameters, such as dendrite size, porosity, pore size, and crystal faceting, define the hierarchical properties of these structures and their subsequent bubble evolution and CO 2 RR capabilities. Herein, the effects the electrodeposition conditions (potential, pH) have on the resulting crystallinity, microstructure, and macroporosity of the copper foam are studied. These morphological differences and the corresponding effects on electrocatalytic activity are characterized. It is shown that the composition of the electrodeposition bath can have significant effects on the mechanics of bubble formation and detachment at the surface during hydrogen evolution reaction in acidic solutions. Similarly, the electrodeposition conditions for the synthesis of the foam affect the product selectivity during CO 2 RR electrocatalysis. As a result, foams deposited in alkaline electrodeposition solutions show high faradaic efficiency and specificity toward C 2 H 6 , an uncommon product of CO 2 RR, at modest applied potentials (−0.8 V versus reversible hydrogen electrode.

14 SOLAR ENERGY↗
DOE OSTI2019

Recrystallization and Grain Growth Simulations for Multiple-Pass Rolling and Annealing of U-10Mo

A simulation model of recrystallization and grain growth has been developed to investigate grain structure evolution during deformation and heat treatment in polycrystalline U-10wt% Mo (U-10Mo) fuel. Experimentally obtained U-10Mo microstructures were used as input for closed loop simulations of multiple rolling, intermediate heating and final annealing process. FEM calculations of deformation and Potts Model simulations of recrystallization and grain growth were used to iteratively inform each subsequent stage of simulation. Furthermore, the model was then applied to predict the grain structure evolution during multiple-pass hot rolling of U-10Mo, and benchmarked against experimentally observed U-10Mo recrystallization behavior. The results showed that our model was able to capture the coupling between deformation and recrystallization as a function of microstructure, including particle stimulated nucleation and recrystallization nucleation on grain boundaries. Additionally, we have achieved reasonable quantitative agreement with U-10Mo recrystallization and grain growth behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin of Ferroelectric Phase Stabilization via the Clamping Effect in Ferroelectric Hafnium Zirconium Oxide Thin Films

The presence of the top electrode on hafnium oxide-based thin films during processing has been shown to drive an increase in the amount of metastable ferroelectric orthorhombic phase and polarization performance. This “Clamping Effect,” also referred to as the Capping or Confinement Effect, is attributed to the mechanical stress and confinement from the top electrode layer. However, other contributions to orthorhombic phase stabilization have been experimentally reported, which may also be affected by the presence of a top electrode. In this study, it is shown that the presence of the top electrode during thermal processing results in larger tensile biaxial stress magnitudes and concomitant increases in ferroelectric phase fraction and polarization response, whereas film chemistry, microstructure, and crystallization temperature are not affected. Through etching experiments and measurement of stress evolution for each processing step, it is shown that the top electrode locally inhibits out-of-plane expansion in the HZO during crystallization, which prevents equilibrium monoclinic phase formation and stabilizes the orthorhombic phase. This study provides a mechanistic understanding of the clamping effect and orthorhombic phase formation in ferroelectric hafnium oxide-based thin films, which informs the future design of these materials to maximize ferroelectric phase purity and corresponding polarization behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MENUS—Materials engineering by neutron scattering

Materials engineering by neutron scattering (MENUS) at the second target station will be a transformational high-flux, versatile, multiscale materials engineering diffraction beamline with unprecedented new capabilities for the study of complex materials and structures. It will support both fundamental and applied materials research in a broad range of fields. MENUS will combine unprecedented long-wavelength neutron flux and unique detector coverage to enable real-time studies of complex structural and functional materials under external stimuli. The incorporated small angle neutron scattering and transmission/imaging capabilities will extend its sensitivity to larger length scales and higher spatial resolution. Multimodal MENUS will provide crystallographic and microstructure data to the materials science and engineering community to understand lattice strain/phase transition/microstructure/texture evolution in three orthogonal directions in complex material systems under combined extreme applied conditions. Finally, the capabilities of MENUS will open new scientific opportunities and meet the research needs for science challenges to enable studies of a range of phenomena and answer the key questions in material design/exploration, advanced material processing, transformative manufacturing, and material operations of national impacts in our daily life.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Kinetics of Pyrolysis and Thermal Evolution of Negev Desert Lithologies

The Negev desert in Israel is home to large quantities of organic-rich, shallow marine sedimentary lithologies that could potentially accommodate the disposal of spent nuclear fuel. Previous thermal analyses of Negev carbonates have focused on industrially relevant considerations such as natural gas and oil extraction or pyrolysis for recovering hydrocarbon fuels. Here, this study addresses thermal evolution of the Negev organic-rich carbonate, siliceous, and phosphorite rocks and associated chemical, mineralogical, and microstructural changes that may occur under prolonged thermal loading in the vicinity of spent nuclear fuel disposal systems. Our employed methods include high-temperature X-ray diffraction, high-temperature infrared spectroscopy, and thermal analysis integrating thermogravimetry, differential scanning calorimetry, and mass spectrometry. Further, we apply iterative iso-conversional model-free methods to derive kinetic parameters for thermal decomposition of the Negev organic-rich carbonate rocks from 200 to 550 °C. Our results have provided mechanistic insights into the thermal evolution encompassing water desorption, decomposition of organic matter, and decarbonation of carbonate phases.

58 GEOSCIENCES↗
DOE OSTI2025

In-Situ Synchrotron X-Ray Diffraction of Ultrasonic Microstructural Refinement During Solidification in a Commercial Al–Si–Mg Alloy

This study reports the first use of in-situ synchrotron X-ray diffraction (SXRD) to study the effects of ultrasonic melt processing (USMP) on phase and grain size evolution during solidification in a commercial Al–Si–Mg casting alloy. USMP is a technique that, when applied to aluminum as it solidifies, can be used to refine the local microstructure of large-scale castings. Analysis of the in-situ SXRD data to estimate the average grain size of primary α-Al grains during USMP demonstrates that USMP slows the growth rate of α-Al grains and reduces grain size by 36 pct. Furthermore, there is also evidence that USMP causes the primary α-Al grains to move relative to the X-ray beam; such motion increases the probability of primary α-Al grains colliding and fragmenting. This movement becomes constrained at the onset of the Al–Si binary eutectic, suggesting that USMP ceases to effectively refine the microstructure once the Al–Si binary eutectic begins to form. Complementary laboratory-scale X-ray diffraction (XRD) data were used to correlate the lattice parameters of the α-Al and Si (D-A4) phases with temperature to estimate cooling rate during solidification. Thus, this study can guide the design of novel castings with spatially distributed fine-grained regions produced using local ultrasonic processing.

Aluminum Alloys↗
DOE OSTI2020

Effects of heat treatment and build orientation on the evolution of $ϵ$ and $α'$ martensite and strength during compressive loading of additively manufactured 304L stainless steel

In this paper, the effect of heat-treatment and build orientation on martensitic phase transformation in additively manufactured (AM) 304L stainless steel is studied and compared with conventionally produced wrought material. The relationships between observed martensitic transformations and material microstructures and their effects on mechanical strength are established through experimental observations. In situ high-energy X-ray powder diffraction measurements were performed to monitor the evolution of $ϵ$ and $α'$ martensite during compressive loading of stainless steel. Electron backscatter diffraction (EBSD) was used to provide insight on initial grain morphology, crystallographic misorientation within grains, and crystallographic texture. Heat treatment alters the microstructure of AM samples creating different initial conditions. This difference in starting microstructure resulted in variability in martensitic transformation during compressive deformation. The rate of martensitic transformation decreased for AM samples treated with temperatures up to 1100°C, after which the AM microstructures recrystallized, resulting in increased rate of martensitic transformation for those samples treated at higher temperatures. It was also observed that aligning the axis of compression with the AM build direction resulted in a lower rate of strain-induced martensite formation as opposed to aligning the compression axis perpendicular to it. More favorable distribution of crystal orientations in the latter loading orientation promoted martensitic transformation. These and additional experimental observations from EBSD in terms of kernel average misorientation, mean grain orientation spread, and mean crystallite size reveal strong microstructural effects on strength of additively manufactured metallic materials.

304L stainless steel↗
DOE OSTI2022

Origin, parameters, and underlying deformation mechanisms of propagating deformation bands in irradiated 316L stainless steel

Lüders-type propagating deformation bands were observed in specimens of irradiated 316L stainless steel samples removed from Spallation Neutron Source target vessels after service. Mechanical testing with digital image correlation (DIC) and in-situ tensile testing with scanning electron microscopy electron backscatter diffraction showed that the observed Lüders-type behavior was not related to the known transformation-induced plasticity or twinning-induced plasticity behavior. Instead, the phenomenon occurs at small local strain values before a significant amount of martensite or deformation twins appear in the microstructure. Microstructural analysis and in-situ mechanical test results suggest Lüders-type band formation and propagation were related to the appearance and evolution of defect-free channels—analogous to slip bands. A modified Swift equation with a Ludwigson-like component was offered to rationalize the phenomenon and model the strain-softening processes at small strain values. Finally, the results indicate complex microstructural processes and deformation mechanisms were active at small strain values and underline the benefits of advanced mechanical test approaches such as DIC.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact

Atomistic molecular dynamics (MD) and a microstructural dislocation density-based crystalline plasticity (DCP) framework were used together across time scales varying from picoseconds to nanoseconds and length scales spanning from angstroms to micrometers to model a buried copper–nickel interface subjected to high strain rates. The nucleation and evolution of defects, such as dislocations and stacking faults, as well as large inelastic strain accumulations and wave-induced stress reflections were physically represented in both approaches. Both methods showed similar qualitative behavior, such as defects originating along the impactor edges, a dominance of Shockley partial dislocations, and non-continuous dislocation distributions across the buried interface. The favorable comparison between methods justifies assumptions used in both, to model phenomena, such as the nucleation and interactions of single defects and partials with reflected tensile waves, based on MD predictions, which are consistent with the evolution of perfect and partial dislocation densities as predicted by DCP. This substantiates how the nanoscale as modeled by MD is representative of microstructural behavior as modeled by DCP.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Time‐Dependent Weakening of Granite at Hydrothermal Conditions

Abstract The evolution of a fault's frictional strength during the interseismic period is a critical component of the earthquake cycle, yet there have been relatively few studies that examine the time‐dependent evolution of strength at conditions representative of seismogenic depths. Using a simulated fault in Westerly granite, we examined how frictional strength evolves under hydrothermal conditions up to 250°C during slide‐hold‐slide experiments. At temperatures ≤100°C, frictional strength generally increases with hold duration but, at 200 and 250°C, an initial increase in strength transitions to rapid time‐dependent weakening for holds longer than 14 hr. Forward modeling of long hold periods at 250°C using the rate and state friction constitutive equations requires a second, strongly negative, state variable with a long evolution distance. This implies that significant hydrothermal alteration is occurring at 250°C, consistent with microstructural observations of dissolution and secondary mineral precipitation.

Geology↗
DOE OSTI2022

Development of an Open-source Alloy Selection and Lifetime Assessment Tool for Structural Components in CSP

Lack of sufficient data on high temperature mechanical and corrosion behavior of structural materials is a huge barrier in the technological maturity of current and future Concentrating Solar Power (CSP) technologies. Rapid development and selection of materials cannot be achieved by expensive and time-consuming acquisition of experimental data. The goal of the proposed work is development of an open-source alloy selection and lifetime prediction tool that will integrate validated physics-based models to describe influence of temperature, alloy composition, environment and component geometry (thickness) on mechanical and corrosion behavior of Ni and Fe-based alloys employed in molten salts/sCO 2 heat exchangers. This one-year project leveraged the extensive dataset on the creep\corrosion behavior of candidate materials generated at ORNL through past projects and input from current collaborations with industrial partners. Based on previous experience and the feedback provided by industry (Brayton Energy and Echogen), three candidate materials of interest, Ni-based alloys 740H, 282 and 625 and application-specific operating conditions (max. temperature of 730 °C and stress of 150 MPa) were identified for the heat exchanger. An extensive corrosion and creep dataset was assimilated for the relevant operating conditions and was supported by detailed characterization of about 100 metallographic cross-sections. The corrosion dataset consisted of scanning electron microscopy images (secondary electron and backscatter electron), measured concentration profiles of alloying elements using energy dispersive X-ray spectroscopy (EDS), widths of denuded zones (dissolution of strengthening phases) and depths of attack in molten KCl-MgCl 2 mixtures using image analyses. The creep dataset comprised of creep rupture data and creep strain curves (for 740H and 282). Coupled thermodynamic-kinetic microstructure-based models were employed to predict the stress-corrosion induced compositional and phase evolutions in the alloy during operation under the identified operating conditions. Reduced order models were developed from advanced physics-based models and were integrated in a user-friendly alloy selection tool. The corrosion model was able to predict the time to a critical Cr concentration at the oxide/alloy interface (chemical lifetime) within ±10% (1 standard deviation) of typical statistical variation in corrosion tests and EDS measurement errors (±0.5 wt%). The initial scope of the project was limited to predict creep rupture times (Larson-Miller parameter). Based on the input provided by industry, the mechanical lifetime of the heat exchanger is governed by accumulated creep strains (2%) rather than creep rupture. To be able to predict the times to specific creep strains, a more extensive creep model development was undertaken largely beyond the initial scope of the project. The continuum damage mechanics creep model was able to predict times to 2% creep strain, t 2% with an accuracy of ±500h. Ultimately, a screening protocol for SiC was generated to demonstrate the pathway for integration of one of the currently immature materials from a commercial adoption standpoint in the current material evaluation tool. The modeling tool developed here is accessible to the science community and stakeholders and lays the foundation for methods that will enable a rapid evaluation of optimum materials for CSP applications and reliable prediction of material degradation thereby considerably reducing operational costs, improving reliability and increasing overhaul intervals. However, the complete potential of such a tool to include a wider range of materials and test conditions can only be realized with a more concentrated combined experimental-characterization-computation effort.

14 SOLAR ENERGY↗