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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
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 OSTI2021

Optical activation and detection of charge transport between individual colour centres in diamond

Understanding the capture of charge carriers by colour centres in semiconductors is important for the development of novel forms of sensing and quantum information processing, but experiments typically involve ensemble measurements, often impacted by defect proximity. In this study, we show that confocal fluorescence microscopy and magnetic resonance can be used to induce and probe charge transport between individual nitrogen-vacancy centres in diamond at room temperature. In our experiments, a ‘source’ nitrogen vacancy undergoes optically driven cycles of ionization and recombination to produce a stream of photogenerated carriers, one of which is subsequently captured by a ‘target’ nitrogen vacancy several micrometres away. We use a spin-to-charge conversion scheme to encode the spin state of the source colour centre into the charge state of the target, which allows us to set an upper bound to carrier injection from other background defects. We attribute our observations to the action of unscreened Coulomb potentials producing giant carrier capture cross-sections, orders of magnitude greater than those measured in ensembles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An antisite defect mechanism for room temperature ferroelectricity in orthoferrites

Single-phase multiferroic materials that allow the coexistence of ferroelectric and magnetic ordering above room temperature are highly desirable, motivating an ongoing search for mechanisms for unconventional ferroelectricity in magnetic oxides. Here, we report an antisite defect mechanism for room temperature ferroelectricity in epitaxial thin films of yttrium orthoferrite, YFeO 3 , a perovskite-structured canted antiferromagnet. A combination of piezoresponse force microscopy, atomically resolved elemental mapping with aberration corrected scanning transmission electron microscopy and density functional theory calculations reveals that the presence of Y Fe antisite defects facilitates a non-centrosymmetric distortion promoting ferroelectricity. This mechanism is predicted to work analogously for other rare earth orthoferrites, with a dependence of the polarization on the radius of the rare earth cation. Our work uncovers the distinctive role of antisite defects in providing a mechanism for ferroelectricity in a range of magnetic orthoferrites and further augments the functionality of this family of complex oxides for multiferroic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evolution of extended defects in UO 2 during high temperature annealing

The evolution of thermophysical characteristics of uranium oxide (UO 2 ) under irradiation is a critical aspect of nuclear fuel performance of light water reactors. This study examines the effect of high-temperature annealing at 1000 °C - 1600 °C on defect evolution in krypton irradiated UO 2 at room temperature. Transmission electron microscopy analysis reveals that the size of irradiation-induced bubbles and dislocation loops increases but their density decreases with annealing temperatures. Perfect dislocation loops with = <110> dominate, regardless of the annealing temperature. A rate theory model for extended defect evolution is applied to conclude that current understanding of dynamical loop and bubble evolution at high-temperature annealing is governed by defect coalescence.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Influence of structural defects on charge density waves in 1T-TaS2

Abstract The influence of intrinsic defects of 1T-TaS 2 on charge density waves (CDWs) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT). We identify several types of structural defects and find that most have a local character limited to a single CDW site, with a single exception which effectively behaves as a dopant, leading to band-bending and affecting multiple neighboring sites. While only one type of defect can be observed by STM topographic imaging, all defects are easily resolved in STS mapping. Our results indicate modulation of the Mott band gap commensurate with the CDW and breaking of the three-fold symmetry of electronic states. DFT calculations (with included Coulomb interactions) are used to investigate the electronic structure, focusing on both sulfur vacancy and oxygen-sulfur substitution. The sulfur vacancy system, characterized with a metallic behavior, is identified as the origin of one of the experimentally observed defects. Additionally, the effect of oxidation of 1T-TaS 2 depends on the substitution site, leading to the heterogeneity of electronic properties.

Chemistry↗
DOE OSTI2020

Dynamic Manipulation in Piezoresponse Force Microscopy: Creating Nonequilibrium Phases with Large Electromechanical Response

We discuss how domain walls and topological defects in ferroelectric materials have emerged as a powerful tool for functional electronic devices including memory and logic. Similarly, wall interactions and dynamics underpin a broad range of mesoscale phenomena ranging from giant electromechanical responses to memory effects. Exploring the functionalities of individual domain walls, their interactions, and controlled modifications of the domain structures is crucial for applications and fundamental physical studies. However, the dynamic nature of these features severely limits studies of their local physics since application of local biases or pressures in piezoresponse force microscopy induce wall displacement as a primary response. Here, we introduce an approach for the control and modification of domain structures based on automated experimentation, whereby real-space image-based feedback is used to control the tip bias during ferroelectric switching, allowing for modification routes conditioned on domain states under the tip. This automated experiment approach is demonstrated for the exploration of domain wall dynamics and creation of metastable phases with large electromechanical response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Embedding of Fiber Optic Sensors in Stainless Steel for Sensing in Harsh Environments

Structural health monitoring is critical for components working in harsh environments to assess their safety and integrity. This can be realized with advanced sensors, such as fiber optic sensors, embedded in these components. Recent studies have used ultrasonic consolidation (UC) and laser-based additive manufacturing (AM) techniques to embed fiber optic sensors in metals. However, sensor embedding using these techniques has been challenging, with gaps and voids around the embedded fiber. Successful embedding of fiber optic sensors requires good contact between the fiber and the matrix to eliminate potential gas/liquid leaks in critical systems such as in nuclear and aerospace services. Defect-free fiber/matrix bond is also essential for accurate measurement of parameters of interest, such as temperature and strain. This study developed a novel fiber embedding technique based on electric field-assisted sintering (EFAS). Sapphire optical fibers with diameters of 125 µm and 250 µm were embedded in stainless steel (SS) 316L using EFAS. The embedding was completed by sintering SS 316L powders at a pressure of 50MPa, hold time of 5 min, and temperatures of 1000°C, 1100°C, and 1200°C. Joule heating mechanism during EFAS enabled rapid sintering of the SS 316L powder with resulting sample densities over 99%. Microscopy analysis performed on the cross-sections revealed a defect-free bond between the embedded fiber and SS 316L. The good integrity of the embedded fiber was evidenced by optical transmittance measurement. Optical attenuation of the fiber before and after embedment was examined in the near-infrared region. Scanning electron microscopy was employed to investigate the grain morphology of SS 316L near the embedded fiber. Hardness distribution in the sintered part was also investigated to study the effect of the embedded fiber on the mechanical properties of the as-fabricated component. The results indicated that EFAS was able to embed fiber in SS with good fiber functionality and part quality.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Scanning ultrafast electron microscopy reveals photovoltage dynamics at a deeply buried $p^- \mathrm{Si/SiO_2}$ interface

The understanding and control of charge carrier interactions with defects at buried insulator/semiconductor interfaces is essential for achieving optimum performance in modern electronics. In this work, we report on the use of scanning ultrafast electron microscopy (SUEM) to remotely probe the dynamics of excited carriers at a Si surface buried below a thick thermal oxide. Our measurements illustrate a previously unidentified SUEM contrast mechanism, whereby optical modulation of the space-charge field in the semiconductor modulates the electric field in the thick oxide, thus affecting its secondary electron yield. By analyzing the SUEM contrast as a function of time and laser fluence we demonstrate the diffusion mediated capture of excited carriers by interfacial traps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Metallic line defect in wide-bandgap transparent perovskite BaSnO 3

A line defect with metallic characteristics has been found in optically transparent BaSnO 3 perovskite thin films. The distinct atomic structure of the defect core, composed of Sn and O atoms, was visualized by atomic-resolution scanning transmission electron microscopy (STEM). When doped with La, dopants that replace Ba atoms preferentially segregate to specific crystallographic sites adjacent to the line defect. The electronic structure of the line defect probed in STEM with electron energy-loss spectroscopy was supported by ab initio theory, which indicates the presence of Fermi level–crossing electronic bands that originate from defect core atoms. These metallic line defects also act as electron sinks attracting additional negative charges in these wide-bandgap BaSnO 3 films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Detection of defects in atomic-resolution images of materials using cycle analysis

The automated detection of defects in high-angle annular dark-field Z-contrast (HAADF) scanning-transmission-electron microscopy (STEM) images has been a major challenge. Here, we report an approach for the automated detection and categorization of structural defects based on changes in the material’s local atomic geometry. The approach applies geometric graph theory to the already-found positions of atomic-column centers and is capable of detecting and categorizing any defect in thin diperiodic structures (i.e., “2D materials”) and a large subset of defects in thick diperiodic structures (i.e., 3D or bulk-like materials). Despite the somewhat limited applicability of the approach in detecting and categorizing defects in thicker bulk-like materials, it provides potentially informative insights into the presence of defects. The categorization of defects can be used to screen large quantities of data and to provide statistical data about the distribution of defects within a material. This methodology is applicable to atomic column locations extracted from any type of high-resolution image, but here we demonstrate it for HAADF STEM images.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Describing Point Defect Topology in 2D Energy Materials through Computer Vision

Point defects such as vacancies and impurity atoms strongly impact the performance of 2D materials. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within 2D transition metal carbides (Ti3C2, MXenes), aiming to expedite detection while improving accuracy. MXenes exhibit valuable defect-defined electrochemical properties, but we currently lack statistical understanding of defect topology needed to fully harness these materials. Here we employ a convolutional neural network for semantic segmentation of experimental MXene images, opening an opportunity to conduct a rigorous statistical study on defect hierarchy while investigating local relaxation in the lattice. We show how the integration of ML can yield fundamental insight into point defects, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2d materials↗
DOE OSTI2021

Manipulating ferroelectric behaviors via electron-beam induced crystalline defects

Ferroelectric nanoplates are attractive for applications in nanoelectronic devices. Defect engineering has been an effective way to control and manipulate ferroelectric properties in nanoscale devices. Defects can act as pinning centers for ferroelectric domain wall motion, altering the switching properties and domain dynamics of ferroelectrics. However, there is a lack of detailed investigation on the interactions between defects and domain walls in ferroelectric nanoplates due to the limitation of previous characterization techniques, which impedes the development of defect engineering in ferroelectric nanodevices. In this study, we applied in situ biasing transmission electron microscopy to explore how dislocation loops, which were judiciously introduced into barium titanate nanoplates via electron beam irradiation, affect the motion of ferroelectric domain walls. The results show that the motion was dramatically suppressed by these localized defects, because of the local strain fields induced by the defects. Additionally, the pinning effect can be further enhanced by multiple domain walls embedded with defect arrays. These results indicate the possibility of manipulating domain switching in ferroelectric nanoplates via the electron beam.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Advances in Spectro‐Microscopy Methods and their Applications in the Characterization of Perovskite Materials

Perovskite materials are promising contenders as the active layer in light-harvesting and light-emitting applications if their long-term stability can be sufficiently increased. Chemical and structural engineering are shown to enhance long-term stability, but the increased complexity of the material system also leads to inhomogeneous functional properties across various length scales. Thus, scanning probe and high-resolution microscopy characterization techniques are needed to reveal the role of local defects and the results promise to act as the foundation for future device improvements. Here, a look at the parameter space: technique-specific sample penetration depth versus probe size highlights a gap in current methods. High spatial resolution combined with a deep penetration depth is not yet achievable. However, multimodal measurement technique may be the key to covering this parameter space. In this perspective, current advanced spectro-microscopy methods which have been applied to perovskite materials are highlighted.

Luo, Yanqi↗
DOE OSTI2025

Gas-mediated defect engineering in earth-abundant Mn-rich layered oxides for non-aqueous sodium-based batteries

Gases are often by-products of battery materials during cell formation and degradation, affecting the cycle life and safety of rechargeable batteries. However, understanding gas-mediated (electro)-chemical reactions and nanoscale structural transformations during the synthesis of battery electrode materials remains challenging because of the lack of suitable characterization routes and the complexity of the interplay between thermodynamics and kinetics. Here, in this study, we use operando synchrotron X-ray diffraction, in situ transmission X-ray microscopy and multiscale modelling to elucidate the reaction pathways and microstructural defect development of earth-abundant Mn-rich layered oxides as positive electrode materials for sodium-based batteries. In particular, we demonstrate the dominant role of CO 2 over O 2 and H 2 O (g) in modulating the competition between entropy and enthalpy during solid-state synthesis. Using Ni 0.25 Mn 0.75 CO 3 as a model precursor, we reveal that CO 2 generation favours the formation of entropy-driven metastable intermediates, suppresses closed pore/nanovoids formation and decreases chemical heterogeneity and residual lattice strain of Mn-rich layered oxides during the synthesis. This result motivates a fast-sintering strategy to promote CO 2 release, which ultimately leads to improved chemo-mechanical and electrochemical stability of the Mn-rich positive electrodes when tested in non-aqueous Na metal coin cells.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution

Structural defects and lattice strain are intrinsic to many crystalline materials, yet their roles in controlling chemical reaction mechanisms and directing crystallization pathways remain poorly understood. Here, in this study, we revealed the three-dimensional evolution of strain and dislocation defects at the nanoscale during the growth of heterogeneously nucleated barite (BaSO 4 ) and calcite (CaCO 3 ) crystals by using coherent X-ray scattering, electron microscopy, and molecular simulations. Unlike barite, which formed with minimal internal strain, calcite developed dislocation defects and exhibited spatially varying strain that increased during growth. During growth in Sr-rich solutions, calcite likely incorporates Sr 2+ into the defects, which further modulates the local lattice structure and increases both the compressive and tensile strain. These findings suggest that calcite crystallization was likely dominated by attachment of precursor phases, which gave rise to defect-enriched domain structures not predicted by classical growth models. By linking defect formation to ion incorporation and growth dynamics, this work provides fundamental insight into how lattice-level strain heterogeneity governs the chemical reactivity of ionic crystals.

Bragg coherent diffractive imaging↗
DOE OSTI2024

Influence of electrical field on the susceptibility of gallium nitride transistors to proton irradiation

Radiation susceptibility of electronic devices is commonly studied as a function of radiation energetics and device physics. Often overlooked is the presence or magnitude of the electrical field, which we hypothesize to play an influential role in low energy radiation. Accordingly, we present a comprehensive study of low-energy proton irradiation on gallium nitride high electron mobility transistors (HEMTs), turning the transistor ON or OFF during irradiation. Commercially available GaN HEMTs were exposed to 300 keV proton irradiation at fluences varying from 3.76 × 10 12 to 3.76 × 10 14 cm 2 , and the electrical performance was evaluated in terms of forward saturation current, transconductance, and threshold voltage. The results demonstrate that the presence of an electrical field makes it more susceptible to proton irradiation. The decrease of 12.4% in forward saturation and 19% in transconductance at the lowest fluence in ON mode suggests that both carrier density and mobility are reduced after irradiation. Additionally, a positive shift in threshold voltage (0.32 V and 0.09 V in ON and OFF mode, respectively) indicates the generation of acceptor-like traps due to proton bombardment. high-resolution transmission electron microscopy and energy dispersive x-ray spectroscopy analysis reveal significant defects introduction and atom intermixing near AlGaN/GaN interfaces and within the GaN layer after the highest irradiation dose employed in this study. According to in-situ Raman spectroscopy, defects caused by irradiation can lead to a rise in self-heating and a considerable increase in (∼750 times) thermoelastic stress in the GaN layer during device operation. The findings indicate device engineering or electrical biasing protocol must be employed to compensate for radiation-induced defects formed during proton irradiation to improve device durability and reliability.

gallium nitride↗
DOE OSTI2024

Microstructural evolution of compositionally complex solid-solution alloys under in-situ dual-beam irradiation

Here, this work attempts to link the microstructural evolution of single-phase compositionally complex alloy (CCA) compositions under dual-beam irradiation to their Mn-content via the stacking-fault energy (SFE) and vacancy migration energies. Two alloys, Cr 18 Fe 27 Mn 27 Ni 28 and Cr 15 Fe 35 Mn 15 Ni 35 , along with less compositionally complex pure Ni and Fe 56 Ni 44 binary were irradiated at 500 and 600 °C under dual-beam 1 MeV Kr 2+ and 16 keV He + heavy-ions up to 7 displacements per atom (dpa) with a He/dpa ratio of 0.75 %/dpa using in situ transmission electron microscopy (TEM). Due to the bubble-stabilizing effect of implanted He, bubbles were observed in all irradiations, and populations of faulted interstitial loops were characterized in Cr 18 Fe 27 Mn 27 Ni 28 and Cr 15 Fe 35 Mn 15 Ni 35 . A reduction in swelling was observed in the two CCAs compared to pure Ni and Fe 56 Ni 44 . Although swelling increased from 500 to 600 °C in Fe 56 Ni 44 , Cr 15 Fe 35 Mn 15 Ni 35 and Cr 18 Fe 27 Mn 27 Ni 28 both swelled slightly more at 500 °C. This was attributed to the difference in vacancy mobility, stronger pinning effect of vacancies on He, and the sink strength of faulted dislocation loops. Faulted interstitial loops nucleated with a higher number density and dislocation line density in Cr 15 Fe 35 Mn 15 Ni 35 at both temperatures, and at 600 °C in both materials. The differences in faulted loop population and temperature effect on swelling are correlated to the Mn-content and the measured SFE (20.2 ± 6.7 mJ/m 2 for Cr 18 Fe 27 Mn 27 Ni 28 and 9.2 ± 3.4 mJ/m 2 for Cr 15 Fe 35 Mn 15 Ni 35 ).

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Comparison of Solid Electrolyte Interphase Formation and Evolution on Highly Oriented Pyrolytic and Disordered Graphite Negative Electrodes in Lithium–Ion Batteries

The presence and stability of solid electrolyte interphase (SEI) on graphitic electrodes is vital to the performance of lithium-ion batteries (LIBs). However, the formation and evolution of SEI remain the least understood area in LIBs due to its dynamic nature, complexity in chemical composition, heterogeneity in morphology, as well as lack of reliable in situ/operando techniques for accurate characterization. In addition, chemical composition and morphology of SEI are not only affected by the choice of electrolyte, but also by the nature of the electrode surface. While introduction of defects into graphitic electrodes has promoted their electrochemical properties, how such structural defects influence SEI formation and evolution remains an open question. In this work, utilizing nondestructive operando electrochemical atomic force microscopy (EChem-AFM) the dynamic SEI formation and evolution on a pair of representative graphitic materials with and without defects, namely, highly oriented pyrolytic and disordered graphite electrodes, are systematically monitored and compared. Complementary to the characterization of SEI topographical and mechanical changes during electrochemical cycling by EChem-AFM, chemical analysis and theoretical calculations are conducted to provide mechanistic insights underlying SEI formation and evolution. The results provide guidance to engineer functional SEIs through design of carbon materials with defects for LIBs and beyond.

25 ENERGY STORAGE↗