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DOE OSTI2025

Understanding how defects and dopant atoms in copper surface oxides affect reactivity

Copper and its oxides are key catalytic materials, on which reactions often occur at the metal/oxide interface. Here, in this work, we directly connect the induction period observed during methanol-driven reduction of thin-film copper oxides to their atomic-scale structural order. Using temperature-programmed desorption (TPD) methanol titrations combined with scanning tunneling microscopy, we show that highly ordered oxide phases – particularly the “29” structure with its low defect density – exhibit long induction periods and initially low reactivity. The induction period, defined as the number of methanol TPD cycles required to reach half of the maximum formaldehyde yield, scales with oxide order and oxygen coverage. Enhanced reactivity of well-ordered oxides emerges only after repeated methanol adsorption/desorption cycles generate oxygen vacancies and new Cu(111)/Cu x O interfacial sites. In contrast, disordered or sub-stoichiometric oxides, which contain more intrinsic defects and interfaces, are active from the first TPD cycle. We further examine how dilute Pt and Rh dopants influence oxide order and reactivity: 1% Pt increases defect density and catalytic activity, while 1% Rh promotes oxide ordering and longer induction periods. These findings demonstrate that dilute alloying provides a potential method for tuning the structure and reactivity of Cu(111)/Cu x O interfaces.

Cu(111)Methanol oxidation↗

DOE OSTI2025

Strain Engineering: Reduction of Microstrain at the Perovskite Surface via Alkali Metal Chloride Treatment Enhances Stability

Degradation of halide perovskites under a humid atmosphere is the major challenge preventing widespread commercial deployment of this material class. Here it is shown that strain engineering via alkali metal chloride treatment at the FAPbI 3 /SnO 2 interface effectively improves moisture-related stability. CsCl and KCl treatments reduce microstrain at the perovskite surface and slow the α- to δ-phase transformation. Alkali metal treatments with LiCl, NaCl, and RbCl led to an increase in microstrain and faster degradation. The compressive strain at the perovskite surface was the smallest for CsCl and was linked to improved stability. First-principles density functional theory calculations confirm the preferential formation of alkali defects at interstitial positions at the perovskite surface. Particularly CsCl and KCl treatments lead to a release of compressive strain at the perovskite surface and local structural distortions that may favor passivation of surface defects. In contrast, the room-temperature dynamics of Li interstitials result in an overall expansion of lattice volume, which may be linked to more facile lattice degradation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Enhanced Water Interaction at Dual Cu Sites Within the Defects on a Copper Sulfide Layer

Electrochemical transformations of stable molecules and water into fuels and value-added chemicals require efficient catalyst surfaces. Introducing controlled defects at atomic scales can offer promising routes to enhance catalyst performance. In this study, we found novel dual copper site (-Cu-Cu-) defects within a copper sulfide (Cu-S) layer supported on Cu(111). Using scanning tunneling microscopy (STM) and density functional theory (DFT), we found these dual copper sites enhance molecular adsorption strength, specifically for water molecules, compared to intact Cu-S layer or pristine copper surfaces. This discovery highlights the potential of engineered dual-site copper defects to advance electrochemical catalytic materials, particularly for reactions involving water activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Microstructural Characterization of Nb$_3$Sn Thin Films Using FIB Tomography

The accelerating gradient of N b3Sn superconducting radiofrequency (SRF) cavities is currently limited, and the underlying cause remains an open question in the field. One leading hypothesis attributes this limitation to the presence of tin-deficient regions within the N b3Sn coating, which can suppress the superheating field. Due to the relatively large coherence length of N b3Sn, defects near the surface may significantly interact with the RF field. However, these subsurface defects have proven difficult to characterize. This research aims to investigate the structure and distribution of subsurface Sn deficient regions to better understand their influence on cavity performance. We employ focused ion beam (FIB) tomography to analyze the subsurface microstructure of N b3Sn thin films. This technique enables threedimensional reconstruction of both the tin distribution and the grain structure within the film. By correlating Sn content with grain structure, we find that Sn deficient regions are more prevalent that previously thought. However, the Sn deficient regions are consistently located below the surface of the film where RF fields are strongly attenuated by supercurrent screening and are likely not a limiting factor for cavity performance

Viklund, Eric [Fermilab]↗

NASA NTRS1984

High-purity silicon crystal growth

Crystal growth parameter effects on minority carrier lifetime and solar cell efficiencies were investigated using high purity techniques such as float zoning. Study objectives include the following: (1) optimize dopants and minority carrier lifetime in FZ material for high efficiency silicon solar cell applications; (2) improve the understanding of lifetime degradation mechanisms (point defects, impurities, thermal history, surface effects, etc.), and (3) crystallographic defect characterization of float zone and ribbon crystals via X-ray topography.

Ciszek, T.↗

NASA NTRS1998

Ground Based Program for the Physical Analysis of Macromolecular Crystal Growth

During the past year we have focused on application of in situ Atomic Force Microscopy (AFM) for studies of the growth mechanisms and kinetics of crystallization for different macromolecular systems. Mechanisms of macrostep formation and their decay, which are important in understanding of defect formation, were studied on the surfaces of thaumatin, catalase, canavalin and lysozyme crystals. Experiments revealed that step bunching on crystalline surfaces occurred either due to two- or three-dimensional nucleation on the terraces of vicinal slopes or as a result of uneven step generation by complex dislocation sources. No step bunching arising from interaction of individual steps in the course of the experiment was observed. The molecular structure of the growth steps for thaumatin and lipase crystals were deduced. It was further shown that growth step advance occurs by incorporation of single protein molecules. In singular directions growth steps move by one-dimensional nucleation on step edges followed by lateral growth. One-dimensional nuclei have different sizes, less then a single unit cell, varying for different directions of step movement. There is no roughness due to thermal fluctuations, and each protein molecule which incorporated into the step remained. Growth kinetics for catalase crystals was investigated over wide supersaturation ranges. Strong directional kinetic anisotropy in the tangential step growth rates in different directions was seen. The influence of impurities on growth kinetics and cessation of macromolecular crystals was studied. Thus, for catalase, in addition to pronounced impurity effects on the kinetics of crystallization, we were also able to directly observe adsorption of some impurities. At low supersaturation we repeatedly observed filaments which formed from impurity molecules sedimenting on the surfaces. Similar filaments were observed on the surfaces of thaumatin, canavalin and STMV crystals as well, but the frequency was low compared with catalase crystallization. Cessation of growth of xylanase and lysozyme crystals was also observed and appeared to be a consequence of the formation of dense impurity adsorption layers. Attachment: "An in situ AFM investigation of catalase crystallization", "Atomic force microscopy studies of living cells: visualization of motility, division, aggregation, transformation, and apoptosis", AFM studies on mechanisms of nucleation and growth of macromolecular crystals", and "In situ atomic force microscopy studies of surface morphology, growth kinetics, defect structure and dissolution in macromolecular crystallization".

Malkin, Alexander J.↗

NASA NTRS2004

Atomic Force Microscope Observation of Growth and Defects on As-Grown (111) 3C-SiC Mesa Surfaces

This paper presents experimental atomic force microscope (AFM) observations of the surface morphology of as-grown (111) silicon-face 3C-SiC mesa heterofilms. Wide variations in 3C surface step structure are observed as a function of film growth conditions and film defect content. The vast majority of as-grown 3C-SiC surfaces consisted of trains of single bilayer height (0.25 nm) steps. Macrostep formation (i.e., step-bunching) was rarely observed, and then only on mesa heterofilms with extended crystal defects. As supersaturation is lowered by decreasing precursor concentration, terrace nucleation on the top (111) surface becomes suppressed, sometimes enabling the formation of thin 3C-SiC film surfaces completely free of steps. For thicker films, propagation of steps inward from mesa edges is sometimes observed, suggesting that enlarging 3C mesa sidewall facets begin to play an increasingly important role in film growth. The AFM observation of stacking faults (SF's) and 0.25 nm Burgers vector screw component growth spirals on the as-grown surface of defective 3C films is reported.

Neudeck, Philip G.↗

NASA NTRS1985

Eddy-Current Inspection of Ball Bearings

Custom eddy-current probe locates surface anomalies. Low friction air cushion within cone allows ball to roll easily. Eddy current probe reliably detects surface and near-surface cracks, voids, and material anomalies in bearing balls or other spherical objects. Defects in ball surface detected by probe displayed on CRT and recorded on strip-chart recorder.

Bankston, B.↗

DOE OSTI2026

Controlling Nb(IV) Defects in SrNbO 2 N Oxygen Evolution Photocatalyst by Ammonolysis With Dinitrogen–Ammonia Mixtures

Strontium niobium oxynitride (SrNbO 2 N) is a promising, corrosion resistant semiconductor for the visible light-driven water splitting reaction, a non-photovoltaic pathway to green hydrogen fuel. However, SrNbO 2 N materials made by ammonolysis usually contain Nb 4+ defect states that cause electron–hole recombination. Here, in this work, we demonstrate that such defects can be minimized by synthesizing SrNbO 2 N from metal oxides in a mixed 13%:87% (vol) NH 3 /N 2 atmosphere. According to electron paramagnetic resonance (EPR), SrNbO 2 N made in pure NH 3 contains paramagnetic impurities with g = 2.002 and 2.195, which can be assigned to lattice and surface Nb 4+ defects. These states also cause broad optical absorptions centered at 800 and 1020 nm, respectively, and the lattice defect produces a 1.55–1.63 eV signal in surface photovoltage spectra. The improved SrNbO 2 N contains five times fewer lattice Nb 4+ defects (8.95 × 10 15 cm −3 ), based on the integrated EPR signal intensity, and supports a water oxidation photocurrent of 1.07 mA cm −2 at 1.23 V versus RHE under simulated sunlight and an apparent quantum efficiency of 5.1% at 400 nm during photocatalytic oxygen evolution. Based on earlier results with LaTiO 2 N and BaTaO 2 N, dilution of NH 3 during synthesis appears generally beneficial to transition metal oxynitrides.

electron paramagnetic resonance↗

NASA NTRS2001

Detection and Characterization of Imperfections in Composite Pressure Vessels

The thermographic evaluation of composite structures for delaminations, disbonds, inclusions, porosity and microcracking has proven to be a valuable asset in the field of nondestructive testing. Coupling large area coverage, variable sensitivity and minimal surface contact with a photographic type image representation of structural anomalies; thermography has become a primary inspection method for composite structures. Thermography works well for locating both surface and subsurface defects in most composite systems ranging in thickness of up to 0.25 inch (0.64 cm) or more. The thermographic method for inspection of composite structures typically involves applying an external source of heat to the structure and then recording the changes in the surface heat profile manifested by embedded defects or by material property variations. If these temperature variations are large enough and an infrared camera with sufficient sensitivity is used, then the material or structural abnormality can be detected and referred back to its source. Interpreting the information given in a thermogram, can be a difficult task under ideal circumstances and extremely challenging in a real world setting. Variables including depth, thermal conductivity, orientation and size of the abnormality can all have a great influence on how its heat pattern will be seen by the imager. The work discussed in this paper illustrates how the microstructure of several commonly found defects in composite structures relate to their thermographic image counterpart. Two test cases are studied herein, including a large graphite/epoxy RP-1 fuel tank and a graphite composite cryogenic fuel feedline. The structures used in this study were designed to serve as manufacturing proof of concept specimens and to undergo hydroburst testing to verify manufacturing practices and structural design. Prior to hydrostatic testing the structures underwent 100% thermographic evaluation to ensure that no manufacturing or handling damage was present. Due to a large inclusion found in the feedline, it was pulled from service and dissected without performing the hydroproof The thermographic indications found in the RP-1 tank were below critical limits so it underwent a complete hydroproof loading series and finally a hydroburst. Following the hydroburst samples were cut from the tank in regions where thermography had located damage before the test. These regions were thermographically and then were cross-sectioned and photomicrographed.

Walker, James L.↗

NASA NTRS2020

Desorption Kinetics of O and CO from Graphitic Carbon Surfaces

The desorption of O/CO from graphitic carbon surfaces is investigated using a one-dimensional model describing the adsorbate interactions with the surface phonon bath. The kinetics of desorption are described through the solution of a master equation for the time-dependent population of the adsorbate in an oscillator state, which is modified through thermal fluctuations at the surface. The interaction of the adsorbate with the surface phonons is explicitly captured by using the computed phonon density Of states (PDOS) of the surface. The coupling of the adsorbate with the phonon bath results in the transition of the adsorbate up and down a vibrational ladder. The adsorbate-surface interaction is represented in the model using a Morse potential, which allows for the desorption process to be directly modeled as a transition from bound to free (continuum) state. The PDOS is a property of the material and the lattice; and is highly sensitive to the presence of defects. The effect of etch pits along with random surface defects on the PDOS is considered in the present work. The presence of defects causes a redshift and broadening of the PDOS, which in turn changes the phonon frequency modes available for adsorbate coupling at the surface. Using the realistic PDOS distributions, the phonon-induced desorption (PID) model was used to compute the transition and desorption rates for both pristine and defective systems. Mathissen’s rule is used to compute the phonon relaxation time for pristine and defective systems based on the phonon scattering times for each of the different scattering processes. First, the desorption rates of the pristine system is fitted against the experimental values to obtain the Morse potential parameters for each of the observed adatoms. These Morse potential parameters are used along with the defective PDOS and phonon relaxation time to compute the desorption rates for the defective system. The defective system rates (both transition and desorption) were consistently lower in comparison with the pristine system. The difference between the transition rates is more significant at lower initial states due to higher energy spacing between the levels. In the case of the desorption rates, the difference between the defective and pristine system is more significant at higher temperatures. The desorption rates for each of the system shows an order of magnitude decrease with the strongly bound systems exhibiting the greatest reduction in the desorption rates.

Swaminathan-Gopalan, Krishnan↗

DOE OSTI2025

Utilization of Data Augmentation Techniques in Automated Inspection Systems for Defect Detection in Metals With Limited Data

Accurate identification of defects on metal surfaces is of great interest to many industry sectors, such as the automotive and aerospace industries. In contrast to conventional manual inspection techniques, recent automated inspection systems employ deep learning models trained to detect defects rapidly and precisely. The development of these models often requires a substantial image dataset to acquire adequate knowledge of defect features and enhance their predictive accuracy. When data is limited, augmentation techniques are often used to improve the precision and accuracy of defect detection systems. This study examined the prediction performance of two object detection models, namely Faster Region‐based Convolutional Neural Network (Faster R‐CNN) and You Only Look Once version 8 (YOLOv8), to identify dent defects in limited images of cast iron cylinder head surfaces. The original image set contains 46 images with 563 dents. To overcome limited data availability, common image augmentation techniques along with a copy‐paste method were applied. Results show that standard augmentation improved YOLOv8 accuracy by 8.00% and average precision (AP) by 3.00%. On the other hand, the copy‐paste technique achieved a 20.00% increase in accuracy and a 1% increase in AP with just 200 synthetic dents. Furthermore, these results provide support for using the copy‐paste augmentation strategy to enhance defect detection performance, with a limited dataset, contributing to more accurate defect identification in remanufacturing processes.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Undercutting of defects in thin film protective coatings on polymer surfaces exposed to atomic oxygen

Protection for polymeric surfaces is needed to make them durable in the low Earth orbital environment, where oxidation by atomic oxygen is the predominant failure mechanism. Thin film coatings of oxides such as silicon dioxide are viable candidates to provide this protection, but concern has been voiced over the ability of these coatings to protect when defects are present in the coating due to surface anomalies occurring during the deposition process, handling, or micrometeoroid and debris bombardment in low Earth orbit. When a defected coating protecting a polymer substrate is exposed to atomic oxygen, the defect provides a pathway to the underlying polymer allowing oxidation and subsequent undercutting to occur. Defect undercutting was studied for sputter deposited coatings of silicon dioxide on polyimide Kapton. Preliminary results indicate that undercutting may be limited as long as the coating remains intact with the substrate. Therefore, coatings may not need to be defect free to give protection to the underlying surface.

Rutledge, Sharon K.↗

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 OSTI2024

Elucidation of Ce/Zr ratio effects on the physical properties and catalytic performance of CuO x /Ce y Zr 1− y O 2 catalysts

Although cerium oxide (CeO 2 ) is widely used as a catalyst support, its limited defect sites and surface oxygen vacancy/mobility should be improved. The incorporation of zirconium (Zr) in the cerium (Ce) lattice is shown to increase the number of oxygen vacancies and improve catalytic activity. Using a fixed surface density (SD) of copper (∼2.3 Cu atoms per nm 2 ) as a surface species, the role of the support (Ce y Zr 1−y O 2 (y = 1.0, 0.9, 0.6, 0.5, and 0.0)) and defect site effects in the CO oxidation reaction was investigated. Spectroscopic (e.g., Raman, XRD, XPS) and microscopic (e.g., SEM-EDX, HR-TEM) characterization techniques were applied to evaluate the defect sites, crystallite size, lattice parameters, chemical composition, oxidation states of elements and microstructure of the catalysts. Here, the CO oxidation reaction with varied CO : O 2 ratios (1 : 5, 1 : 1, and 1 : 0.5 (stoichiometric)) was used as a model reaction to describe the relationship between the structure and the catalytic performance of each catalyst. Based on the characterization results of Ce y Zr 1−y O 2 materials, the addition of Zr causes physical and chemical changes to the overall material. The inclusion of Zr into the structure of CeO 2 decreased the overall lattice parameter of the catalyst and increased the number of defect sites. The prepared catalysts were able to reach complete CO conversion (∼100%) at low temperature conditions (<200 °C), each showing varied reaction activity. The difference in CO oxidation activity was then analyzed and related to the structure, wherein Cu loading, surface oxygen vacancies, reduction–oxidation ability, CuO x –support interaction and oxygen mobility in the catalyst were the crucial descriptors.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Surface topographical effects on the structural growth of thick sputtered metal and alloy coatings

Thick sputtered S-Monel, silver, and 304 stainless steel coatings were deposited on mica and metal substrates with various surface finishes to investigate the structural growth of the coating by scanning electron microscopy. The geometry and the surface structure of the nodules are characterized. Compositional changes within the coating were analyzed by X-ray dispersion microscopy. Defects in the surface finish (i.e., scratches, inclusions, etc.) act as preferential nucleation sites and form isolated and complex nodules and various surface overgrowths in the coating. The nodule boundaries are very vulnerable to chemical etching and these nodules do not disappear after full annealing. Further, they have undesirable effects on mechanical properties; cracks are initiated at the nodules when the coating is stressed by mechanical forces. These effects are illustrated by micrographs. Nodular growth within a coating can be minimized or eliminated by reducing the surface roughness.

Spalvins, T.↗

NASA NTRS1974

Surface topographical effects on the structural growth of thick sputtered metal and alloy coatings

Thick sputtered S-Monel, silver, and 304 stainless steel coatings were deposited on mica and metal substrates with various surface finishes to investigate the structural growth of the coating by scanning electron microscopy. The geometry and the surface structure of the nodules are characterized. Compositional changes within the coating were analyzed by X-ray dispersion miscroscopy. Defects in the surface finish act as preferential nucleation sites and form isolated and complex nodules and various surface overgrowths in the coating. The nodule boundaries are very vulnerable to chemical etching, and these nodules do not disappear after full annealing. Further, they have undesirable effects on mechanical properties; cracks are initiated at the nodules when the coating is stressed by mechanical forces.

Spalvins, T.↗

NASA NTRS1972

Evaluation of nondestructive testing techniques for the space shuttle nonmetallic thermal protection system

A program was conducted to evaluate nondestructive analysis techniques for the detection of defects in rigidized surface insulation (a candidate material for the Space Shuttle thermal protection system). Uncoated, coated, and coated and bonded samples with internal defects (voids, cracks, delaminations, density variations, and moisture content), coating defects (holes, cracks, thickness variations, and loss of adhesion), and bondline defects (voids and unbonds) were inspected by X-ray radiography, acoustic, microwave, high-frequency ultrasonic, beta backscatter, thermal, holographic, and visual techniques. The detectability of each type of defect was determined for each technique (when applicable). A possible relationship between microwave reflection measurements (or X-ray-radiography density measurements) and the tensile strength was established. A possible approach for in-process inspection using a combination of X-ray radiography, acoustic, microwave, and holographic techniques was recommended.

Tiede, D. A.↗