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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Decoupling the effects of substrate hardness and roughness upon particle adhesion in cold spray

There are two stages of particle adhesion relevant to cold spray: adhesion of the first layer to the substrate, followed by inter-particle adhesion during subsequent deposition. In this work we study the second of these, in which particles strike a previously-deposited layer that is roughened and hardened by prior particle impacts. Specifically, we decouple the effects of surface roughness and hardness on particle adhesion for copper-on-copper impacts. We measure changes to the critical velocity, V cr , in single particle impacts produced by the Laser Induced Particle Impact Test on several surfaces including a cold sprayed surface and a polished version of that surface. We find that increases in both substrate roughness and hardness suppress particle adhesion to higher velocities, indeed in rather equal proportion by ∼10–15% each. This suggests that there is a higher V cr associated with coating build-up (particle-particle bonding) that is overall ∼30% higher than V cr for particle-substrate adhesion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin of ultralow phonon transport and strong anharmonicity in lead-free halide perovskites

All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic, stable optoelectronic materials, properties that are missing in their prominent lead-containing counterparts. Their large thermopowers and high carrier mobilities also make them promising for thermoelectric applications. Here, in this work, we present a first-principles study of the lattice vibrations and thermal transport behaviors of Cs 2 SnI 6 and γ-CsSnI 3 , two prototypical compounds in this materials class. We show that conventional static zero temperature density functional theory (DFT) calculations severely underestimate the lattice thermal conductivities (κ l ) of these compounds, indicating the importance of dynamical effects. By calculating anharmonic renormalized phonon dispersions, we show that some optic phonons significantly harden with increasing temperature (T), which reduces the scattering of heat carrying phonons and enhances calculated κ l values when compared with standard zero temperature DFT. Furthermore, we demonstrate that coherence contributions to κ l , arising from wave like phonon tunneling, are important in both compounds. Overall, calculated κ l with temperature-dependent interatomic force constants, built from particle and coherence contributions, are in good agreement with available measured data, for both magnitude and temperature dependence. Large anharmonicity combined with low phonon group velocities yield ultralow values, with room temperature values of 0.26 W/m-K and 0.72 W/m-K predicted for Cs 2 SnI 6 and γ-CsSnI 3 , respectively. We further show that the lattice dynamics of these compounds are highly anharmonic, largely mediated by rotation of the SnI6 octahedra and localized modes originating from Cs rattling motion. These thermal characteristics combined with their previously computed excellent electronic properties make these perovskites promising candidates for optoelectronic and room temperature thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Distinguishing fissile uranium isotopes using an active well neutron coincidence counter

Proposed thorium-based nuclear fuel cycles are likely to require quantification and verification of 233 U within nuclear material. Because of their similar fission cross sections, active neutron nondestructive assay (NDA) systems may respond similarly to 233 U and 235 U. Traditional safeguards equipment has been optimized for 235 U and 238 U quantification associated with conventional uranium/plutonium fuel cycles and may not be directly applicable to 233 U quantification when mixed with other actinides. This work used models of the large volume active well coincidence counter (LV-AWCC) at Oak Ridge National Laboratory to evaluate the performance of this neutron NDA system to differentiate fissile uranium isotopes. The models were developed to simulate NDA system performance in response to a number of triangular radiation signature training device sources within the central cavity or well. This work predicted that the LV-AWCC can effectively differentiate 233 U from 235 U in certain modes of operation. In active mode, the LV-AWCC with the cadmium liner results in different doubles count rates between the fissile isotopes for a given fissile uranium mass. Without the cadmium liner, the uranium isotopes provide a statistically indistinguishable doubles count rate response for the fissile masses considered in this work (up to approximately 150 g). The cadmium liner serves to harden the neutron interrogation spectrum, which better exploits the notable difference in the 233 U and 235 U fission cross sections at approximately 1 eV. In passive mode, the two fissile isotopes exhibit different doubles and singles count rates regardless of liner presence because the passive source strength of 233 U is approximately 2 orders of magnitude stronger than that of 235 U due to the shorter half-life and correspondingly higher (α, n) yield. We conclude that using neutron interrogation in the LV-AWCC, two measurements are needed to quantify 233 U content in mixed uranium items. The first measurement is used to determine the total fissile uranium mass using a mode that cannot distinguish fissile isotopes (i.e., where a similar response is observed for both fissile uranium isotopes such as active doubles without cadmium or using a thermal neutron interrogation source). In conclusion, the second measurement is used to determine the 233 U content by using a differentiating technique (e.g., passive doubles, passive doubles to singles ratio, active doubles with cadmium).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

The effects of high energy deuteron ion beam irradiation on the tensile behavior of HT-9

Ion beam implantations are widely performed to understand the effects of irradiation-induced displacement damage on nuclear structural materials. However, the volume of material that can be investigated is often limited by the maximum energies of accelerator facilitates, leading to a limitation in the thickness of samples whose mechanical properties can be evaluated. The Lawrence Berkeley National Laboratory’s 88-Inch Cyclotron offers a wide range of ions and energies, allowing for material ion implantations at larger scales than typical. Four HT-9 SS-J-geometry tensile specimens were polished and then irradiated with deuterons at the 88-Inch Cyclotron to doses of approximately 0.2 dpa prior to small scale tensile testing. Here, the results from this study show irradiation hardening characterized by the tensile test results and black dot irradiation defects. Additionally, a comprehensive look at low temperature irradiations of high-Cr F/M steels is presented and our results show agreement with the available data.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated reactor physics analysis framework of High Flux Isotope Reactor low-enriched uranium silicide dispersion fuel designs

The High Flux Isotope Reactor (HFIR) is a versatile research reactor that provides one of the highest steady-state neutron fluxes of any reactor in the world. The HFIR reactor physics team investigated the conversion of the current 93 wt% highly enriched uranium U 3 O 8 -Al dispersion fuel to a 19.75% low-enriched uranium (LEU) U 3 Si 2 -Al dispersion fuel. The team continuously develops a Python module to streamline the analysis steps required for an LEU core design to ensure reproducible and agile design iteration. The Python module automates the data processing between analysis steps and automates the input perturbation for branch calculations and design changes. The automated framework has proven to significantly increase the efficiency and reproducibility of the reactor physics team to design High Flux Isotope Reactor (HFIR) LEU cores and thoroughly analyze performance metrics, safety metrics, and thermal safety margins. Consequently, the team can now respond rapidly to fuel fabrication engineer and thermal-hydraulic-structural analyst requests. Numerous combinations of LEU fuel designs are explored, of which two LEU fuel designs are presented here in this paper: a low density silicide design, and a high-density silicide design. Results show that both designs meet or exceed safety and performance metrics with exception for minor differences caused by the hardened spectrum from LEU.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Faster solutions to the interdiction defense problem using suboptimal solutions

The interdiction defense (ID) problem solves a defender-attacker-defender model where the defender and attacker share the same set of components to harden and target. Here, we build upon the best response intersection (BRI) algorithm by developing the BRI with suboptimal solutions (BRI-SS) algorithm to solve the ID problem. The BRI-SS algorithm utilizes off-the-shelf optimization solvers that return suboptimal solutions at no additional computation cost. We derive novel cuts from suboptimal solutions, reducing the number of iterations required for the algorithm to converge while maintaining optimality guarantees. We also present a heuristic that utilizes all obtained suboptimal solutions to select the next defense to evaluate at each iteration. We perform computational experiments applied to power grid interdiction on standard test cases. Our results demonstrate that the BRI-SS algorithm consistently outperforms the BRI algorithm across all test cases.

Computer science↗
DOE OSTI2024

From biowaste to BioPave: Biological pathways for sequestration of anthropogenic CO 2 and enhancing durability of roadway infrastructures

Biomass-derived bio-oils are emerging as sustainable, low-carbon alternatives for construction materials, particularly in innovative pavement applications, 'BioPave'. Here, this study evaluates bio-oils from various sources, including algae and wastewater biomass, revealing variations in carbon, nitrogen, and sulfur contents, along with viscosity. We focused on their application in outdoor construction, assessing their resistance to thermal and solar radiation, and moisture. The study also examines their interaction with siliceous surfaces and their influence on asphalt adhesion in BioPave systems under moisture conditions. Laboratory experiments and computational modeling demonstrated molecular composition significantly influenced bio-oils' responses to thermal and UV exposure. Bio-oils rich in polar groups showed hardening upon thermal treatment, while those with higher concentrations of saturated aliphatics remained more stable. Furthermore, our findings highlight the significance of dosage control in maximizing beneficial effects of bio-oils in intermolecular interactions at bitumen-aggregate interface in BioPave applications. These findings offer insights into the potential of bio-oils in sustainable construction and the need for dosage control to optimize pavement performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Additive manufacturing of three-dimensional (3D)-architected CoCrFeNiMn high- entropy alloy with great energy absorption

In this study, we developed an approach to additive manufacturing of three-dimensional (3D)-architected CoCrFeNiMn high-entropy alloys by direct ink writing combined with thermal sintering. The 3D-architected CoCrFeNiMn lattices exhibit the outstanding energy absorption capacity that expands the envelope of existing architected materials. Such a high-energy absorption ability originates from the bend-dominated deformation mode of the 3D-architecture as well as the fully-annealed homogeneous microstructure of equiaxed grains, which collectively lead to remarkable strain hardening upon deformation. Our study provides a new avenue for 3D-printing advanced architected materials with extreme mechanical energy absorption for a myriad of structural applications.

mechanical property↗
DOE OSTI2021

Enhanced mechanical properties of additive manufactured Grade 91 steel

High temperature stability of the mechanical properties, including creep behavior, are important factors to consider in certifying additive manufactured (AM) steels for reactor operation. AM-Grade 91 steel, tested at RT is shown to possess high yield strength, strain hardening and ductility even after high temperature aging for extended hours. Enhanced creep resistance at 650 ⁰C is also evident in the AM Grade 91 steel compared to wrought Grade 91 steel tested at the same conditions. In conclusion, the diverse and complex microstructure of this AM steel allows for both enhanced strength and ductility but increases the ductile-to-brittle transition temperature in these steels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dislocation-θ' (Al2Cu) interactions during creep deformation of an Al-Cu alloy

While precipitate-dislocation interactions are well-understood for Al-Cu alloys in tension, creep behavior has seen far less study. New, thermally-stabilized Al-Cu alloys have θ' (Al 2 Cu) as strengthening precipitates that remain stable up to 300 °C (~60% of the melting temperature) and higher, where creep becomes essential to the mechanical behavior. This investigation identifies the precipitate-dislocation interactions in such an Al-Cu alloy using in-situ neutron diffraction and scanning transmission electron microscopy. Significant load transfer to the θ' precipitates occurs, which can be attributed to dislocation loops on the interfaces of θ' and the Al matrix. Thus, Orowan looping is identified to be the primary activity for precipitate-dislocation interactions. As Orowan looping and load transfer are associated with significant strain hardening, these results explain the excellent creep resistance seen in this alloy, and provide insights into the design of precipitation strengthened alloys with superior creep performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin of strain softening in a nanograined Al alloy

Here, one-step and multi-step nanoindentation experiments were conducted to investigate the mechanical response of an Al-Mg-Li alloy. Opposite to the strain hardening effect observed in the coarse-grained (CG) alloy, the nanograined (NG) alloy exhibits strain softening. Compared with multi-step nanoindentation experiments, the ultralow dislocation density and the grain boundary (GB) segregation promote a higher stress level during one-step nanoindentation experiments. Residual perfect dislocations induced by a previous loading and unloading during multi-step nanoindentation experiments lower the stress required for further plastic deformation. In addition, the storage of partial dislocations also serves to render plastic flow to commence at lower stresses. This work provides new insights for the fabrication and property optimization of NG alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A surprising proliferation of detwinning in β -tin at extreme loading rates

Integrating data from dynamic compression experiments of condensed matter across three national laboratories has led to insight and quantitative calibration of materials strength over decades of loading rate. For many materials, a single strength model (such as PTW) is sufficient to capture the flow-stress strain rate relationship which is monotonic. Here, we show here that β -tin, a tetragonal metal, exhibits dramatic deviations from this behavior. Naive fitting to a single PTW model is insufficient to capture the behavior; indeed, such resulting inferred flow stress versus strain exhibits a non-monotonic behavior. We suggest a resolution to this by proposing that in β -tin there are important Bauschinger effects arising from favorable conditions for twinning and detwinning. A simple yield surface model when paired with PTW hardening captures the experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The role of excess vacancies in stabilizing solute clusters in low-alloy steels

The formation of solute clusters in irradiated low-alloy steels, such as reactor pressure vessel steels, is a critical cause of radiation hardening and embrittlement. However, the chemical interactions among solute elements and excess vacancies remain to be fully understood. This study employs density functional theory, cluster expansion, and lattice-based Monte Carlo simulations to examine the stability and morphology of nano-size coherent solute clusters with excess vacancies. The findings reveal that excess vacancies are crucial in stabilizing and promoting the growth of Mn-Ni-Si-vacancy clusters. A minimum of seven vacancies is required for stable nucleation and growth of these clusters. These Mn-Ni-Si clusters act as defect sinks, effectively trapping and absorbing mobile vacancies generated under irradiation. Furthermore, phosphorus (P) preferentially dissolves in Mn-Ni-Si clusters due to chemical coupling with vacancies. In conclusion, this study offers new insights into solute-vacancy interactions, enhancing our understanding of solute-defect cluster formation and embrittlement in low-alloy steels.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

PVDF-based backsheet cracking: Mapping in situ phase evolution by X-ray scattering

One of the most common polymers used in commercial photovoltaic backsheets is polyvinylidene fluoride (PVDF). However, recent reports have shown the potential for PVDF-based backsheets to crack and fail prematurely. Previous work has suggested that polymer phase changes play a role in the failure mechanism. Here, in situ wide-angle X-ray scattering maps are used to show that α- to β-phase transformations occur at crack tips in aged PVDF-based backsheets under stretching. Substantial β-phase formation is shown to be associated with strain hardening. In addition, our work demonstrates that β-phase formation is not required for crack growth and only occurs at crack tips when plastic deformation of the PVDF polymer has occurred. In conclusion, the anisotropy in the strength of aged PVDF-based backsheets is linked to the lack of β-phase formation when strain is applied to aged backsheets in the transverse direction.

14 SOLAR ENERGY↗
DOE OSTI2025

Crack mitigation and wear performance of high-strength steel coatings deposited by high-speed laser cladding

This article investigates the fabrication of defect-free Rockit® 606, a high‑carbon, vanadium- and chromium-enriched precipitation-hardening martensitic steel coating, using high-speed laser cladding (HSLC). Compared to conventional laser cladding, HSLC offers higher deposition efficiency, improved coating quality, minimal thermal distortion, and a reduced heat-affected zone. Various HSLC parameters—including laser power, travel speed, powder feed rate, and overlap distance—were optimized to achieve superior coating properties. Microstructural analysis revealed solidification cracks in coatings deposited on carburized steel, regardless of processing parameters. However, preheating the substrate to 250 °C effectively eliminated cracking by reducing thermal gradients. The coatings exhibited a columnar dendritic microstructure, with coarser dendrites near the substrate and finer dendrites towards the surface. Hardness measurements confirmed that all coatings significantly exceeded the industry-specified threshold of 60 HRC, with preheating having minimal effect on overall hardness distribution. Reciprocating sliding wear tests demonstrated a substantial improvement in wear resistance for the defect-free HSLC coatings compared to baseline carburized steel. These findings underscore the potential of HSLC for producing high-performance, wear-resistant coatings suitable for industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Utilizing a Dynamic Segmentation Convolutional Neural Network for Microstructure Analysis of Additively Manufactured Superalloy 718

Additive manufacturing (AM) is revolutionizing almost all industries through the production of intricate geometries previously prohibited by cost or machinability. Ni-based superalloys form a primary alloy class for high temperature applications in the petrochemical, aerospace, and nuclear industries because of their intrinsic resistance to creep and the ability to heat treat the superalloy for high strength. Despite these attractive properties, the extreme work hardening of Ni-based superalloys makes traditional manufacturing of complex shapes difficult and thus, these alloys are an attractive target for AM. Superalloy 718 was chosen as an example superalloy because of the wide variety of precipitates that can form within its composition space from the repetitive heating and cooling cycles of the AM process. The precipitates and other microstructure features, such as grain boundaries and dislocations, will dictate the mechanical properties and thus, there is an extensive challenge to characterize the size, number density, composition, and volume fraction of each microstructural feature from AM fabrication using analytical electron microscopy. This work focused on the application of a pixel-wise classification machine learning (ML) model called a dynamic segmentation convolutional neural network (DSCNN) to identify the microstructural features of an as-fabricated additively manufactured superalloy 718.

Taller, Stephen↗
DOE OSTI2021

The Moderately (D)efficient Enzyme: Catalysis-Related Damage In Vivo and Its Repair

Enzymes have in vivo life spans. Analysis of life spans, i.e., lifetime totals of catalytic turnovers, suggests that nonsurvivable collateral chemical damage from the very reactions that enzymes catalyze is a common but underdiagnosed cause of enzyme death. Analysis also implies that many enzymes are moderately deficient in that their active-site regions are not naturally as hardened against such collateral damage as they could be, leaving room for improvement by rational design or directed evolution. Enzyme life span might also be improved by engineering systems that repair otherwise fatal active-site damage, of which a handful are known and more are inferred to exist. Unfortunately, the data needed to design and execute such improvements are lacking: there are too few measurements of in vivo life span, and existing information about the extent, nature, and mechanisms of active-site damage and repair during normal enzyme operation is too scarce, anecdotal, and speculative to act on. Fortunately, advances in proteomics, metabolomics, cheminformatics, comparative genomics, and structural biochemistry now empower a systematic, data-driven approach for identifying, predicting, and validating instances of active-site damage and its repair. These capabilities would be practically useful in enzyme redesign and improvement of in-use stability and could change our thinking about which enzymes die young in vivo, and why.

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

Regioisomer-Specific Crystallization of Diglycidyl Ether of Bisphenol F Epoxy Resin

Diglycidyl ether of bisphenol F (DGEBF) is a common industrial epoxy resin, desired for its possible replacement of the bisphenol A (BPA) analogue DGEBA due to potential health hazards of BPA. During curing, crystallization of the DGEBF resin can cause inaccurate resin-to-hardener ratios, resulting in incomplete crosslinking; therefore, understanding the crystallization of DGEBF is important for proper industrial control of the material. Here, in this work, we utilized a combination of single-crystal x-ray diffraction, Raman spectroscopy, and 1 H-NMR to investigate the crystallization of DGEBF. We observed crystallization of two DGEBF regioisomers: ortho-ortho’-DGEBF and ortho-para’-DGEBF, and report their crystal structures. Notably, para-para’-DGEBF crystallization is not observed, indicating crystallization of this regioisomer does not occur under ambient conditions. Density functional theory calculations were performed to describe the phonon modes of the ortho-ortho’- and ortho-para’-DGEBF structures, corroborating Raman signatures for the respective isomers. Using a phonon mode analysis, we identify the presence of three specific optical vibrational modes at 631.3, 344.1, and 345.6 cm -1 that are unique to the para monomer. This work offers insights into the crystallization behavior of DGEBF resins under ambient conditions and may inform potential industrial application of this material.

Neu, Jennifer [Oak Ridge National Laboratory (ORNL↗