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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Strategies for simultaneous strengthening and toughening via nanoscopic intracrystalline defects in a biogenic ceramic

While many organisms synthesize robust skeletal composites consisting of spatially discrete organic and mineral (ceramic) phases, the intrinsic mechanical properties of the mineral phases are poorly understood. Using the shell of the marine bivalve Atrina rigida as a model system, and through a combination of multiscale structural and mechanical characterization in conjunction with theoretical and computational modeling, we uncover the underlying mechanical roles of a ubiquitous structural motif in biogenic calcite, their nanoscopic intracrystalline defects. These nanoscopic defects not only suppress the soft yielding of pure calcite through the classical precipitation strengthening mechanism, but also enhance energy dissipation through controlled nano- and micro-fracture, where the defects’ size, geometry, orientation, and distribution facilitate and guide crack initialization and propagation. These nano- and micro-scale cracks are further confined by larger scale intercrystalline organic interfaces, enabling further improved damage tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimizing ensemble NV − spin properties of fluorescent diamond microparticles by systematic low pressure high temperature annealing

Low pressure high temperature annealing is a means for driving nitrogen and defect diffusion in diamond to reduce internal lattice damage without the need for technically complicated high-pressure cells. Herein, we perform a systematic time (5, 15, and 30 min) and temperature (1200 °C–1800 °C) study of effects of low-pressure high temperature annealing on photoluminescence, spin concentrations, and spin relaxation properties of NV centers in ca. 3 μm synthetic type 1b diamond particles. Annealing in the temperature range of ca. 1400 °C–1700 °C for even 5 min leads to a higher optically detected magnetic resonance contrast as compared to standard annealing at 900 °C for 2 h. Particles annealed at 1700 °C for 5 min exhibit a contrast close to about 13% as compared to about 9% for those annealed at 900 °C for 2 h. A reduction in the zero-field splitting strain parameter from E ≈ 4.5 MHz to ≈ 2.5 MHz and spectral linewidth from Δν ≈ 7 MHz to ≈ 4 MHz are observed even after 5 min annealing at 1700 °C. Improvements in these spectral parameters resulted in a roughly 2-fold reduction in the noise level of temperature monitoring experiment utilizing an ensemble of NV centers in the particles. Annealing in the temperature range of 1600 °C for 15 or 30 min or 1700 °C for 5 min resulted in NV T 1 relaxation times approaching ca. 5 ms typically observed for bulk diamond. Quantitative electron paramagnetic resonance (EPR) allowed for estimations of thermal activation energies of paramagnetic center annihilation. Monitoring the primary defect concentration (P1 and other defects with half integer spins) and utilizing second order kinetic modeling, an activation energy of 3.63 ± 0.28 eV was estimated. Alternatively, using the NV half field EPR signal and first order kinetic modeling, a similar activation energy 3.89 ± 0.29 eV was estimated.

NV centers↗
DOE OSTI2024

Grain boundary self-diffusion and point defect interactions in α -U via molecular dynamics

Though metallic U-Zr fuel has been used in nuclear reactors since the 1960s, many of its fundamental and thermodynamic properties are still unknown. The a-U phase, which has a highly anisotropic crystal structure and physical properties, is present in U-Zr fuel. The character and behavior of a-U grain boundaries will strongly impact fuel thermophysical performance under irradiation. Here, we study the interaction of point defects with grain boundaries, diffusion along grain boundaries, and the predicted diffusional creep behavior of a-U via molecular dynamics. We calculate the segregation energy of vacancies and interstitials to grain boundaries and quantify the biased sink strength of the grain boundaries, and observe that this sink strength is not strongly dependent on the grain boundary orientation. We also find that grain boundary diffusivity is strongly dependent on the grain boundary energy and grain boundary orientation. The presence of point defects within the grain boundary can induce diffusion in grain boundaries with low formation energies and can enhance diffusion in high-energy grain boundaries. We also find that diffusional creep of a-U at prototypical metallic fuel operation conditions is extremely high and could help explain observed metallic fuel swelling behaviors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

High-speed synchrotron X-ray imaging of directed energy deposition of titanium: effects of processing parameters on the formation of entrapped-gas pores

Laser based directed energy deposition (DED) is a competitive method for repairing and remanufacturing metallic parts used in numerous industries including aerospace and biomedical. However, the numerous dynamic phenomena associated with the DED process often result in defects such as entrapped-gas pores, lack of fusion, and undesirable anisotropic properties. The entrapped-gas pore, being one of the most common issues, not only influences melt-pool dynamics but also reduces the fabrication quality and mechanical properties of parts fabricated by the DED process. To reduce and further understand this issue, the real-time observation of the pore formation process needs to be studied first. To directly observe the phenomena in the melt pool, high-speed techniques are needed because rapid solidification leads to rapid pore formation and movement. In-situ high-speed X-ray has been proven to be an effective method in investigating the melt pool dynamics and pore formation mechanisms in the laser powder bed fusion process, in which the fabrication process is quite different from that in DED. Here, the high-speed X-ray method is extended to study the formation of entrapped-gas pores. The real-time formation and quantitative analysis of pores under each set of processing parameters (particle velocity, laser power, and spot welding dwelling time of stationary laser) in the DED process are investigated. We found that the DED with a higher particle velocity (3.19 m/s) produced a smaller average pore size of 27.8 µm and a lower pore area fraction of 0.52%. The DED under lower laser power (156 W) generated a smaller average pore size of 20.3 µm and a lower pore area fraction of 1.94%. The shorter dwelling time (10 ms) benefited the decrease of both average pore size and pore area fraction.

Defect↗
DOE OSTI2025

Bottom-up fabrication of scalable room-temperature diamond quantum computing and sensing technologies

The nitrogen-vacancy (NV) centre in diamond is a premier solid-state defect for quantum information processing and metrology. An integrated diamond quantum device harnesses the collective properties of multiple NV centres, enabling room-temperature quantum computing and sensing. While large-scale devices are poised to fill an important gap in the burgeoning quantum technology landscape, their practical realisation has not been achieved using current top-down fabrication techniques such as ion implantation. Consequently, this necessitates the development of a bottom-up fabrication technique, which is scalable, deterministic, and possesses atomic-scale precision. Informed by existing methods for fabricating phosphorous defect qubits in silicon, we envision a hydrogen depassivation lithography technique for atomically-precise manufacturing of nitrogen-vacancy centres in diamond. This perspective article outlines a viable multi-step procedure for realising scalable fabrication of diamond quantum devices and identifies the key challenges in its development.

CVD↗
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]↗
DOE OSTI2021

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Demonstration of acoustic monitoring for structural health of microreactors: Through use of neural networks and resonant ultrasound spectroscopy

Nuclear microreactors prioritize modularity and portability and are intended to be a cost-effective technology for non-conventional nuclear markets. As such, the development of microreactors into a safe and feasible solution for energy security applications will necessitate the development of non-destructive technologies to monitor the integrity of inaccessible reactors components during operation. This demonstration applies linear and nonlinear acoustic techniques, in combination with machine learning, to detect and classify mechanical changes (stress and damage) in a test article which are broadly representative of potential operating challenges within a functioning microreactor. All necessary data has been collected for this demonstration, with minor experimental issues identified that can be addressed in follow-on work. Motivated by the expected conditions within a functioning microreactor, we have demonstrated our monitoring techniques on a core-block-like test article using an unstructured excitation source that approximates the noisy acoustic environment expected during reactor operation. At all stress states mechanically applied to the test article, a machine learning model using an artificial neural network was able to classify with 100% accuracy whether a 3D laser vibrometry point measurement was made on an intact or artificially defective test article. Further, model predictions about whether the defect interface was rough or smooth were 95% accurate, indicating the ability of acoustic techniques to recover defect characteristics. Resonant ultrasound spectroscopy (RUS) was also applied to the dataset to provide further quantitative insights about material properties. RUS analysis was ultimately hampered by several minor experimental and data issues, limiting results to certain cases for this demonstration. Last, analysis using nonlinear RUS exhibited sensitivity to changing levels of applied stresses for each intact and defective state. As presented in this demonstration, acoustic monitoring exhibits sensitivity to stress changes, which are of concern due to high thermal gradients expected during startup and operation. Further, our techniques distinguish between measurements made on intact and damaged test articles.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Volumetric carrier injection in InGaN quantum well light emitting diodes

InGaN/GaN quantum well (QW) light emitting diodes (LEDs) are essential components of solid-state lighting and displays. However, the efficiency of long wavelength (green to red) devices is inferior to that of blue LEDs. To a large degree, this occurs because the equilibration of injected holes between multiple QWs of the active region is hindered by GaN quantum confinement and polarization barriers. This drawback could be overcome by volumetric hole injection into all QWs through semipolar QWs present on the facets of V-defects that form at threading dislocations in polar GaN-based structures. In this work, we have tested the viability of this injection mechanism and studied its properties by time-resolved and near-field spectroscopy techniques. Here, we have found that indeed the hole injection via the V-defects does take place, the mechanism is fast, and the hole spread from the V-defect is substantial, making this type of injection feasible for efficient long wavelength GaN LEDs.

InGaN/GaN quantum wells↗
NASA NTRS1993

NDE of titanium alloy MMC rings for gas turbine engines

Progress in the processing and fabrication of metal matrix composites (MMC's) requires appropriate mechanical and nondestructive testing methods. These methods are needed to characterize properties, assess integrity, and predict the life of engine components such as compressor rotors, blades, and vanes. Capabilities and limitations of several state-of-the-art nondestructive evaluation (NDE) technologies are investigated for characterizing titanium MMC rings for gas turbine engines. The use of NDE technologies such as x-ray computed tomography, radiography, and ultrasonics in identifying fabrication-related problems that caused defects in components is examined. Acousto-ultrasonics was explored to assess degradation of material mechanical properties by using stress wave factor and ultrasonic velocity measurements before and after the burst testing of the rings.

Baaklini, George Y.↗
DOE OSTI2025

Impact of Halogen Groups on the Properties of PEA–Based 2D Pb–Sn Halide Perovskites

Tuning broad emission in 2D Pb–Sn halide perovskites (HPs) is essential for advancing optoelectronic applications, particularly for color-tunable and white-light-emitting devices. This broad emission is linked to structural factors, such as defects and phase segregation of the Pb component within the Pb–Sn system, which are strongly influenced by the molecular structure and chemical properties of spacer cations. Atomic tuning of the spacers via halogenation opens up a new way to fine-tune the molecular properties, enabling further augmentations of HP functionalities. Nevertheless, the distinct broad emission's sensitivity to spacer chemistry remains underexplored. Here, halogenation's influence is systematically investigated on 2D HP emission characteristics using a high-throughput workflow. These findings reveal that the F-containing phenethylammonium (4F-PEA) spacer narrows the broadband PL, whereas Cl broadens it. Through a correlative study, it is found that 4F-PEA reduces not only the local phase segregation but also the defect levels and microstrains in 2D HPs. This is likely attributed to the manifestation of less lattice distortion via stronger surface coordination of the dipole-augmented 4F-PEA. Furthermore, these results highlight halogenation as a key factor in modulating phase segregation and defect density in 2D Pb–Sn HPs, offering a promising pathway to tune the emission for enhanced optoelectronic performance.

2D Pb-Sn halide perovskites↗
DOE OSTI2022

Performance Study of Virtual Frisch Grid CdZnTeSe Detectors

Nuclear detectors for x-ray and gamma-ray spectroscopy and imaging are a vital tool in many homeland security, medical imaging, astrophysics and other applications. Most of these applications require room-temperature operation due to the operational constraints imposed by a cryogenic cooling system. CdZnTe (CZT) has been the main material with the desired detection properties, and CZT crystals have been used commercially for three decades. However, CdZnTe still suffers from long-standing issues of high densities of performance-limiting intrinsic defects such as Te inclusions and networks of dislocation walls (sub-grain boundaries). A recently invented new quaternary material CdZnTeSe showed excellent material properties for radiation detection. The material was found to be free from dislocation networks, possess reduced Te inclusions, and have better compositional homogeneity. Virtual Frisch grid detectors were fabricated from crystals taken from a CdZnTeSe ingot that was grown by the traveling heater method. The detectors were fabricated from an as-grown ingot, bypassing the post-growth annealing process commonly practiced for industrial-grade CZT. The performances of the detectors were studied with different Frisch grid lengths using an amplifier shaping time ranging from 1–6 µs. The detectors showed high-quality spectroscopic performance with an as-measured energy resolution of ~1.1% at 662 keV for an optimum Frisch grid length of 3 mm. The charge collection was observed to enhance for longer Frisch grids.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Growth of Low-Defect WSe 2 Film via High-Purity van der Waals Crystal Precursor

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) exhibit exceptional electrical and optical properties, empowering their promising prospects for future nanoelectronics. Despite major advances in n-type 2D semiconductors, the field has yet to synthesize high-mobility p-type 2D TMDs, in particular WSe 2 , and systematically query the influence of defects. In this study, we unveil the pivotal role of substitutional impurity defects vis-à-vis the precursor used and growth method employed in defining the quality of 2D p-type WSe 2 . Density functional theory calculations suggest the adverse effect of Fe-, Co-, Ni- and Si-substituted W impurity defects on the mobility of WSe 2 , whereas defects such as O-, S-substituted Se and Mo-substituted W pose negligible impact. Guided by the theory, we pinpoint van der Waals (vdW) crystals, commonly used in mechanical exfoliation, as the optimal precursor, and develop a facile vdW crystal physical vapor deposition (PVD) method to grow high-purity monolayer 2D WSe 2 film (VPVD-WSe 2 ) that is continuous across a centimeter scale. A suite of spectroscopies confirms the markedly reduced defect density of the as-synthesized WSe 2 compared to those by typical chemical vapor deposition methods, and by PVD with commercial or hydrothermal precursors. Scanning tunneling microscopy further evidence the ultralow substitutional impurity defect density of VPVD-WSe 2 , greatly outperforming the control samples and approaching the mechanically exfoliated counterparts. The VPVD-WSe 2 based field-effect transistors exhibit notable electrical performance with record-high field-effect hole mobility up to 112 cm 2 V –1 s –1 at room temperature, exceeding the best-reported monolayer WSe 2 synthesized by chemical vapor deposition and rivaling the mechanically exfoliated 2D WSe 2 flakes.

WSe2↗
DOE OSTI2024

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS 2 . Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS 2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS 2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS 2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS 2 layers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced Instrumentation for Metal Additive Manufacturing

Laser powder bed fusion (LPBF) is the most widely used process for metal additive manufacturing (AM), particularly where complex geometries provide performance advantages unattainable with traditional manufacturing techniques. However, LPBF is highly sensitive to innate variability in both the powder spreading and fusion steps, often leading to defects such as pores that are difficult to detect yet significantly impair component mechanical properties and fatigue life. This thesis presents a range of novel instruments enabling both precise assessment of powder layer characteristics and in-situ thermal metrology of metal AM to advance the quality control of LPBF. First, leveraging a custom X-ray microscope and a radiation-transport model developed through this work, transmission X-ray imaging is used to study spreading of thin metal powder layers. Effective layer depth is directly mapped at a process-relevant size scale, surpassing optical techniques that can only estimate local deposition from layer surface topography. Layer packing density and quality are shown to be influenced by powder flowability and particle size relative to nominal powder layer thickness. Layer quality is additionally connected to the geometry of the spreading implement and its velocity. This technique and its presented findings enable pairing feedstocks with spreading strategies that create layers with consistent packing density and uniformity. Second, a twofold approach is employed to optically interrogate the laser fusion step of LPBF for observing signatures of defect formation. Aperture division multiplexing is conceptualized, providing for simultaneous laser delivery and high-fidelity infrared (IR) process monitoring through a common optic. In-situ microscopy at 50 μm spatial resolution and at mid-wave IR wavelengths is proven readily achievable with the first purpose-built optic of this type. Next, a bespoke imaging spectrometer, along with a temperature-emissivity separation technique, is used to retrieve accurate process temperatures over a 1000 K range. Data from these instruments are correlated to porosity as fine as 4.3 μm in two LPBF test artifacts, as verified using computed tomography (CT), establishing the viability of robust optically-based component qualification.

Penny, Ryan↗
NASA NTRSDate not supplied

Computational Investigation of Oxidative Etch Pitting in FiberForm and Its Impact on Material Properties

Oxidation-driven carbon erosion does not occur uniformly but rather through the development of localized etch pits at active surface sites. These active sites form due to atomic defects on the carbon surface, making them significantly more reactive than the surrounding, non-defective areas. As a result, these sites are the first to react during ablation, leading to their removal. This process creates new defects in neighboring atoms, increasing their reactivity and causing localized carbon removal around these active sites. In this way, the highly reactive defective areas serve as nucleation points for the formation and growth of etch pits, which can have adverse effects on structural integrity of FiberForm. To better understand how these etch pits impact the material properties of carbon fiber microstructures, we have developed a new capability within the direct simulation Monte Carlo (DSMC) framework to capture the etch pit formation process. This capability, integrated into the DSMC code SPARTA (Stochastic Parallel Rarefied-gas Time-accurate Analyzer), models material removal in the presence of active sites, leading to the formation of etch pits. The current work focuses on studying the effects of these etch pits on the material properties of FiberForm, a widely used base material in thermal protection systems (TPS). The microstructure of virgin FiberForm, obtained via X-ray microtomography, is imported into SPARTA to generate the ablated geometries with etch pits. These modified microstructures are then analyzed using the Porous Microstructure Analysis (PuMA) software to compute various material properties, including elasticity, thermal conductivity, and permeability. We investigate the variation of these properties due to the complex surface topology changes caused by etch pit formation. Additionally, we compare the effects of pitting with the conventional model of shrinking fibers, traditionally used to simulate the ablation of carbon structures. Significant differences emerge between the two approaches. Consequently, this physically realistic model of material removal through etch pit formation offers improved accuracy in predicting the degradation of carbon-based TPS during oxidation. It also provides insights into other mechanisms, such as spallation, where chunks of material are removed into the flow due to etch pit growth. Ultimately, this model enhances our understanding of failure modes in these materials during ablation.

PuMA↗
DOE OSTI2025

Superconducting Density of States of PtPb 4

PtPb 4 is a type II superconductor with a bulk critical temperature T c ≈ 3 K and an upper critical field of H c2 = 0.36 T. PtPb 4 is related to non-superconducting PtSn 4 , which presents nodal arc states at the surface. Here, we measure the superconducting density of states of PtPb 4 using millikelvin Scanning Tunneling Microscopy (STM). We observe a fully opened superconducting gap of Δ = 0.48 meV similar to expectations from Bardeen, Cooper and Schrieffer (BCS) theory (Δ 0 = 1.76k B T c = 0.49 meV). Measurements under magnetic fields applied perpendicular to the surface show a spatially inhomogeneous gap structure, presenting superconducting signatures at fields as high as 1.5 T, significantly above H c2 = 0.36 T. On some locations, we find that the superconducting density of states does not vanish above T c . We can find signatures of a superconducting gap up to 5 K. We discuss possible reasons for the observation of superconducting properties above T c and H c2 , emphasizing the role played by structural defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗