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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In-situ ion irradiation induced nanograin growth in a spent UO 2 fuel

This study investigates the irradiation-driven evolution of nanograins in the early-stage restructured rim region of medium burnup spent uranium dioxide (UO 2 ) fuel. Transmission electron microscopy (TEM) lamellas prepared from Belgium Reactor 3 (BR-3) fuel were subjected to in-situ 300 keV Xe ion irradiations under varying doses, fluxes, and temperatures to evaluate their effect on the evolution of the nanograins. Our results reveal that the nanograins grow during ion irradiation. Additionally, the growth is most pronounced at elevated temperatures (300 °C), moderate at room temperature, and negligible at cryogenic temperature (−223 °C). This behavior indicates that thermal activation, alongside irradiation effects, is essential to overcome grain boundary pinning by fission gas bubbles, metallic precipitates, and porosity. Furthermore, while nanograins (<200 nm) consistently coarsened under irradiation, larger grains did not undergo further restructuring, which can be attributed to the strong defect annihilation at TEM lamella surfaces combined with the limited electronic stopping power of low energy Xe ions used in this work. These findings highlight the roles of thermal spike effects, defect mobility, and impurity pinning in governing grain evolution in the rim region of spent UO 2 fuel during ion irradiation, providing key insights for predictive models of restructuring and performance of the high burnup nuclear fuel.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Defect‐Induced, Ferroelectric‐Like Switching and Adjustable Dielectric Tunability in Antiferroelectrics

Abstract Antiferroelectrics, which undergo a field‐induced phase transition to ferroelectric order that manifests as double‐hysteresis polarization switching, exhibit great potential for dielectric, electromechanical, and electrothermal applications. Compared to their ferroelectric cousins, however, considerably fewer efforts have been made to understand and control antiferroelectrics. Here, it is demonstrated that the polarization switching behavior of an antiferroelectric can be strongly influenced and effectively regulated by point defects. In films of the canonical antiferroelectric PbZrO 3 , decreasing oxygen pressure during deposition (and thus increasing adatom kinetic energy) causes unexpected “ferroelectric‐like” polarization switching although the films remain in the expected antiferroelectric orthorhombic phase. This “ferroelectric‐like” switching is correlated with the creation of bombardment‐induced point‐defect complexes which pin the antiferroelectric–ferroelectric phase boundaries, and thus effectively delay the phase transition under changing field. The effective pinning energy is extracted via temperature‐dependent switching‐kinetics studies. In turn, by controlling the concentration of defect complexes, the dielectric tunability of the PbZrO 3 can be adjusted, including being able to convert between “positive” and “negative” tunability near zero field. This work reveals the important role and strong capability of defects to engineer antiferroelectrics for new performance and functionalities.

Pan, Hao↗
DOE OSTI2023

Effect of local chemical order on the irradiation-induced defect evolution in CrCoNi medium-entropy alloy

High- (and medium-) entropy alloys have emerged as potentially suitable structural materials for nuclear applications, particularly as they appear to show promising irradiation resistance. Recent studies have provided evidence of the presence of local chemical order (LCO) as a salient feature of these complex concentrated solid-solution alloys. However, the influence of such LCO on their irradiation response has remained uncertain thus far. Here, in this work, we combine ion irradiation experiments with large-scale atomistic simulations to reveal that the presence of chemical short-range order, developed as an early stage of LCO, slows down the formation and evolution of point defects in the equiatomic medium-entropy alloy CrCoNi during irradiation. In particular, the irradiation-induced vacancies and interstitials exhibit a smaller difference in their mobility, arising from a stronger effect of LCO in localizing interstitial diffusion. This effect promotes their recombination as the LCO serves to tune the migration energy barriers of these point defects, thereby delaying the initiation of damage. These findings imply that local chemical ordering may provide a variable in the design space to enhance the resistance of multi-principal element alloys to irradiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization and repair of core gap manufacturing defects for wind turbine blades

Various wind turbine blade components, such as shear webs and skins, commonly use fiber-reinforced composite sandwich structures with a core material like balsa or foam. During manufacturing, core gap defects may result from the misalignment of adjacent foam or balsa core sheets in the blade mold. It is important to understand the influence that core gaps have on the structural integrity of wind turbine blades and how to mitigate their influence. This research characterized the effects of core gap defects at the manufacturing and mechanical levels for both epoxy and next-generation thermoplastic composites. Common repair methods were assessed and compared. Multiple defect sizes were compared using temperature data gathered with thermocouples embedded during manufacturing to core gap defect characteristics obtained using image-mapping techniques, optical microscopy, and mechanical characterization by long beam flexure. Results showed that peak exothermic temperatures during curing were closely related to core gap size. The long beam flexure tests determined that transverse core gaps under pure bending loads can have a substantial effect on the ultimate facesheet strength of both epoxy and thermoplastic composite sandwich structures (up to 25% strength reduction), although the size of the defect itself had less of an influence on the magnitude of the strength reduction. The supporting image-mapping techniques indicated that the distortion of the composite facesheets by the core gaps contributed to the premature failures. The repair methods used in this study did very little to improve the ultimate strength of the sandwich panels that previously had core gap defects. The repair of the thermoplastic panel resulted in a further loss in ultimate facesheet strength. This research demonstrated that there is a vital need for the development of a compatible thermoplastic polymer repair resin system and appropriate resin specific repair procedures for the next generation of recyclable thermoplastic wind blades.

17 WIND ENERGY↗
DOE OSTI2021

Deformation and fracture behavior of a laser powder bed fusion processed stainless steel: In situ synchrotron x-ray computed microtomography study

Tensile plastic deformation and fracture behavior of a laser powder bed fusion processed 316L stainless steel alloy was investigated in situ using high-resolution synchrotron x-ray computed microtomography (sXCT). Three different cases were studied: (1) specimen A1, near full-density with initial porosity of 0.04%, (2) specimen B1, initial lack-of-fusion (LOF) porosity of about 3% with the major axis of defects aligned nearly perpendicular to the tensile loading direction (LD), and (3) specimen B, similar to B1 but with the major axis of LOF defects aligned nearly parallel to LD. The effects of type, density, and orientation of defects in as-printed samples on plastic deformation and failure modes were studied by analyzing sXCT image sequences and quantitative defect properties. Specifically, the evolutions of porosity, size, aspect ratio, and angle of gas pores and LOF defects were characterized as a function of applied strain. Moreover, interactions between as-printed defects and deformation-induced crack propagation were investigated. The tensile behavior of specimen A1 was comparable to that of a commercial wrought plate. Furthermore, the quantitative in-situ sXCT results showed a void-growth phenomenon in A1 but without noticeable coalescence, resulting in a ductile cup-cone failure. Specimen B1 showed damage-driven brittle failure with limited plasticity due to early and rapid propagation of open voids. On the other hand, specimen B, with a similar amount of LOF defects as B1, showed deceivingly strong and ductile tensile behavior similar to A1 without any major crack propagations due to the favorable orientation relationship between LOF defects and the LD.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hotspot formation due to shock-induced pore collapse in 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): Role of pore shape and shock strength in collapse mechanism and temperature

The shock to detonation transition in heterogeneous high energy density solids starts with the spatial localization of mechanical energy into so-called hotspots that form due to the interaction between the leading wave and microstructural features and defects. We used large-scale molecular dynamics to characterize the hotspots resulting from the shock-induced collapse of cylindrical voids and elongated cracks focusing on the effect of shock strength, defect shape, and size. The temperature fields resulting from the collapse of cracks elongated along the shock direction show significantly higher sensitivity to both shock strength and size than cylindrical voids. Cracks 80 nm in length result in temperatures almost three times higher than voids 80 nm in diameter, reaching values corresponding to the ideal case of isentropic recompression of a gas. The molecular dynamics trajectories reveal the atomic origin of this contrasting behavior. While circular voids undergo a transition from viscoelastic pore collapse to a hydrodynamic regime with increasing shock strength, shock focusing in elongated cracks results in jetting and vaporization which, upon recompression, leads to increased heating.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetoquantum oscillations in the specific heat of a topological Kondo insulator

Surprisingly, magnetoquantum oscillations (MQOs) characteristic of a metal with a Fermi surface have been observed in measurements of the topological Kondo insulator SmB 6 . As these MQO have only been observed in measurements of magnetic torque (dHvA) and not in measurements of magnetoresistance (SdH), a debate has arisen as to whether the MQO are an extrinsic effect arising from rare-earth impurities, defects, and/or aluminum inclusions or an intrinsic effect revealing the existence of charge-neutral excitations. In this work, we report the first observation of MQO in the low-temperature specific heat of SmB 6 . The observed frequencies and their angular dependence for these flux-grown samples are consistent with previous results based on magnetic torque for SmB 6 but the inferred effective masses are significantly larger than previously reported. Such oscillations can only be observed if the MQO are of bulk thermodynamic origin; the measured magnetic-field dependent oscillation amplitude and effective mass allow us to rule out suggestions of an extrinsic, aluminum inclusion-based origin for the MQO.

topological materials↗
DOE OSTI2023

Synthesis and processing of lithium-loaded plastic scintillators on the kilogram scale

Plastic scintillators that can discriminate between gamma rays, fast neutrons, and thermal neutrons were synthesized and characterized while considering the performance at the kilogram scale. The synthesis and processing of these plastic scintillators on the kilogram scale required examination of several factors. The examination of these factors was necessitated by the inclusion of 0.1 wt.% lithium-6 to enable detection of thermal neutrons. First, methacrylic acid was used as an additive to solubilize salts of lithium-6, which allow for a thermal-neutron capture reaction that produces scintillation light following energy transfer. Second, a trade-off between scintillation performance and processability was considered because the increasing content of the methacrylic acid that aided processability resulted in a sharp decrease in the light output. The use of small amounts of methacrylic acid (≤3 wt.%) resulted in better performance but required high processing temperatures. At large scales, these high temperatures could initiate exothermic polymerization that results in premature curing and/or defects. Additionally, the deleterious effects of the methacrylic acid may be mitigated by using m-terphenyl as a primary dye rather than 2,5-diphenyloxazole (PPO), which has been traditionally used in organic scintillators. Finally, the curing environment was controlled to avoid defects like cracking and discolouration​ while maintaining solubility of dopants during curing. For scintillators that were produced from kilogram-scale batches of precursors, the effective attenuation of scintillation light was characterized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interplay of electronic structure, magnetism, strain, and defects in carbide $\mathrm{MX}$enes

We report the two-dimensional (2D) magnetic and semiconducting materials, including carbide MXenes, are in high demand for magneto-electronic devices and applications. Here, we report a first-principles study of electronic structure and magnetism of a Ti 2 C MXene, its derivatives Ti 2 CT 2 (T = -F, -O, -OH, -H), and the effect of single vacancy defects (25% C, 12.5% O, and 12.5% and 5.5% Ti) and transition metal (V, Cr, Mn, and Co) dopings. The MAX phase Ti 2 AlC is a non-magnetic (NM) metal which upon removal of Al layer forms a pristine Ti 2 C MXene with A-type antiferromagnetic (AFM) semiconductor having reliable transition temperature (T N = 41K) predicted by the Heisenberg model. All the functionalized MXenes are stable as NM metal except for Ti 2 CO 2 which remains semiconducting with NM ground state. The significant effect of spin–orbit coupling (SOC) is evident in the band structure forming Dirac-like cones and band inversions near the Fermi level. Depending upon the type of vacancy defects Ti 2 CO 2 is NM metal and ferromagnetic (FM) metal. The transition metal (TM) doped MXenes fulfill FM Stoner criterion. The V- and Co-doped MXenes are metals, whereas Cr- and Mn-doped are half-metal and semiconductor.

2D magnetism↗
DOE OSTI2024

Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study

Complex solvent environments continue to limit the widespread adoption of organic solvent nanofiltration (OSN) in many chemical industry applications. In this paper we employ a commercially available covalent organic framework (COF), TpPa-1, and force field models to molecularly map separation performance of TpPa-1 membrane in mixed solvents. To minimize time and length scale mismatch between atomistic modeling and experiments, solvent permeance was normalized with water in modeling and experimental results to enable direct comparison. Model outputs, such as organic solvent permeance and solute rejection rate, matched well with filtration results. Since the atomistic models assume that all mass transfer is via through-pore transport, the discrepancies between modeling and experimental results provide insights on the effect of linear polymer defects, adsorption and interstitial mass transfer on polycrystalline COF membrane performance. In sum, force field models can serve as digital twins of COF membranes to simulate separation processes while capturing the effects of COF structure, chemistry, and crystallinity on membrane performance in complex organic solvent environments. Finally, this approach will provide insight into future COF design and synthesis for persisting separation challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Compositionally graded Ga 1-x In x P buffers grown by static and dynamic hydride vapor phase epitaxy at rates up to 1 μm/min

Here, we demonstrate Ga 1-x In x P compositionally graded buffers (CGBs) grown on GaAs with lattice constants between GaAs and InP by hydride vapor phase epitaxy (HVPE). Growth rates were up to ~1 μm/min and threading dislocation density (TDD) was as low as 1.0 x 10 6 cm -2 . We studied the effect of substrate offcut direction, growth rate, and strain grading rate on CGB defect structure. We compared the effect of a “dynamic grading” style, which creates compositional interfaces via mechanical transfer of a substrate between two growth chambers, vs. “static grading” where the CGB grows in a single chamber. Dynamic grading yielded smoother grades with higher relaxation, but TDD was not significantly different between the two styles. Substrate offcut direction was the most important factor for obtaining CGBs with low defect density. (001) substrates offcut towards (111)B yielded smoother CGBs with lower TDD compared to CGBs grown on substrates offcut towards (111)A. Transmission electron microscopy of static and dynamic CGBs grown on A and B-offcuts only found evidence of phase separation in a static A-offcut CGB, indicating that the B offcut limits phase separation, which in turn keeps TDD low. Reduced growth rate led to the appearance CuPt-type atomic ordering, which affected the distribution of dislocations on the active glide planes but did not alter TDD. Higher growth rates led to smoother CGBs and did not appreciably increase TDD as otherwise predicted by steady-state models of plastic relaxation. These results show HVPE’s promise for lattice-mismatched applications and low-c ost InP virtual substrates on GaAs

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Defects Genome of Janus Transition Metal Dichalcogenides

2D Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarization field within the monolayer. While efforts are made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through high-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (V S and V Se ) and double chalcogen vacancy (V S −V Se ), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. Finally, the overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties.

2D materials↗
DOE OSTI2022

Effects of penta‐coordinated Al 3+ sites and Ni defective sites on Ni/ Al 2 O 3 for CO methanation

Abstract Engineering sophisticated structure of Al 2 O 3 and controlling the structure of counterpart metal active sites remain challenges to achieve a high catalytic‐performance in heterogeneous catalysis. Herein, we present a confinement strategy to stabilize homogeneous Ni by penta‐coordinated Al 3+ anchoring sites in Al 2 O 3 . This approach is involved in using a metal–organic framework as host to load Ni 2+ ions, by the aim of producing a confined Ni/Al 2 O 3 catalyst after a standard calcination. Metal–support interaction between Ni and Al 2 O 3 was tailored to be medium to avoid the formation of inactive NiAl 2 O 4 , which favors the generation of more available Ni active sites accessible to the reactants. The resultant Ni/Al 2 O 3 exhibited superior catalytic performance in comparison with the control Ni/Al 2 O 3 in CO methanation owing to the presence of defective sites on sufficient Ni 0 surface. Furthermore, the presence of oxygen vacancies on Al 2 O 3 and hydrogen spillover contributed toward excellent coke resistance properties in the reaction.

Engineering↗
DOE OSTI2023

Microstructure modeling of nuclear structural materials: Recent progress and future directions

Modeling and simulation of microstructures are essential to understand the complex responses and behaviors of nuclear materials in extreme environments. The needs to assess the extended life operation as well as the growing interest in accelerating nuclear materials development and qualification have stimulated the use of high-fidelity multiscale models aided by empirical and ab initio data. This paper reviews the role of various models across different length and time scales in investigating irradiation effects on microstructure evolution and degradation, in particular the embrittlement caused by radiation induced or enhanced formation of nanoscale chemical heterogeneities. The strength and limitations of these models, including classical rate theories, cluster dynamics, phase-field methods, and atomistic models informed by ab initio energies, are discussed with seminal examples. Challenges regarding the lack of thermo-kinetic data and theoretical treatments considering chemical complexities and magnetic excitations, as well as the stabilizing effect by excess point defects in nuclear structural materials are presented, along with potential solutions based on ab initio informed surrogate energy models and statistical sampling by Monte Carlo simulations. Further, the review then highlights the opportunities to leverage the advantages of different methods by establishing hybrid models by shared variables or coupled codes and applications. Finally, the review concludes with forward-looking remarks on how the use of physics-based models can aid the improvement of machine-learning models of property degradation and vice versa.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximation (GGA) and the GGA+U approach with the Hubbard parametric term (U), using up to 5×5×5 supercells. GGA calculations for the formation energy of intrinsic defects demonstrate the significant effect of using larger supercells than in previous studies. Results confirm that the ⟨111⟩ and ⟨100⟩ dumbbell interstitials are the most stable interstitial configurations for U and C, respectively. The interstitial mechanisms are favored for self-diffusion of both uranium and carbon and diffusion of Xe under equilibrium conditions. Calculations also reveal that the Xe substitutional defect at the C lattice site tends to adopt an off-site configuration, which can be interpreted as a Xe interstitial–C vacancy complex. We also utilize GGA+U to assess the impact of effective U parameter (Ueff) on the results. Moreover, we introduce a method to estimate the carbon chemical potential by fitting the phase diagram composition data and propose a selection Ueff=1.25 eV based on the experimental Xe diffusion activation energy. With this approach, GGA+U calculations reproduce the available experimental data for the formation energy of the carbon Frenkel pair and can explain the stepwise recovery of intrinsic properties and burst Xe release behavior in UC observed in annealing experiments.

Huang, Gui-Yang (ORCID:0000000301447376)↗
DOE OSTI2023

Anti-site defect-induced disorder in compensated topological magnet MnBi2-xSbxTe4

Abstract The gapped Dirac-like surface states of compensated magnetic topological insulator MnBi 2-x Sb x Te 4 (MBST) are a promising host for exotic quantum phenomena such as the quantum anomalous Hall effect and axion insulating state. However, it has become clear that atomic defects undermine the stabilization of such quantum phases as they lead to spatial variations in the surface state gap and doping levels. The large number of possible defect configurations in MBST make studying the influence of individual defects virtually impossible. Here, we present a statistical analysis of the nanoscale effect of defects in MBST with x =0.64, by scanning tunnelling microscopy/spectroscopy. We identify (Bi,Sb) Mn anti-site defects to be the main source of the observed doping fluctuations, leading towards the formation of nanoscale charge puddles and effectively closing the transport gap. Our findings will guide further optimization of this material system via defect engineering, to enable exploitation of its promising properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Lithiation-Induced Defect Engineering to Promote Oxygen Evolution Reaction

Exploring efficient electrocatalysts for oxygen evolution reaction (OER) is an urgent need to advance the development of sustainable energy conversion. Though defect engineering is considered an effective strategy to regulate catalyst activity for enhanced OER performance, the controllable synthesis of defective oxides electrocatalysts remains challenging. Here, oxygen defects are introduced into NiCo 2 O 4 nanorods by an electrochemical lithiation strategy. By tuning in situ lithiation potentials, the concentration of oxygen defects and the corresponding catalytic activity can be feasibly regulated. In addition, the relationship between the changes in the defect density and electronic structure and the lithiation cut-off voltages is revealed. The results show that NiCo 2 O 4 nanorods undertook intercalation and two-step conversion reaction, in which the lithiation-induced conversion reaction gives rise to a CoO@NiO-based structure with higher defect density and lower oxidation states. As a result, the defective CoO@NiO-based catalyst exhibits exceptional OER activity with an overpotential of 270 mV at 10 mA cm -2 , which is about 74 mV below the pristine nanomaterials. In conclusion, this research proposes a novel strategy to explore high-performance catalysts with structural stability and defect control.

36 MATERIALS SCIENCE↗