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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Iridium Nanocrystals Enriched with Defects and Atomic Steps to Enhance Oxygen Evolution Reaction Performance

The presence of defects can significantly improve catalytic activity and stability, as they influence the binding of the reactants, intermediates, and products to the catalyst. Controlling defects in the structures of nanocrystal catalysts is synthetically challenging. In this study, we demonstrate the ability to control the growth of Ir nanocrystals, enabling the tuning of both structural and surface defects. The Ir nanocrystals have unique structures that range from single crystals of a few nanometers to twinned nanoparticles and multiply twinned crystallites with a high density of atomic steps. Further, this approach of defect engineering enables us to understand their roles in enhancing the performance of the OER and producing an Ir catalyst with both high activity and stability. Our results show the importance of the concept of using synthetic control of structural and surface defects in metal nanoparticles as a strategy to improve catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ion velocity effect governs damage annealing process in defective KTaO 3

Effects of electronic to nuclear energy losses (S e /S n ) ratio on damage evolution in defective KTaO 3 have been investigated by irradiating pre-damaged single crystal KTaO 3 with intermediate energy O ions (6 MeV, 8 MeV and 12 MeV) at 300 K. By exploring these processes in pre-damaged KTaO 3 containing a fractional disorder level of 0.35, the results demonstrate the occurrence of a precursory stage of damage production before the onset of damage annealing process in defective KTaO 3 that decreases with O ion energy. The observed ionization-induced annealing process by ion channeling analysis has been further mirrored by high resolution transmission electron microscopy analysis. In addition, the reduction of disorder level is accompanied by the broadening of the disorder profiles to greater depth with increasing ion fluence, and enhanced migration is observed with decreasing O ion energy. Since S e (~3.0 keV nm –1 ) is nearly constant for all 3 ion energies across the pre-damaged depth, the difference in behavior is due to the so-called 'velocity effect': the lower ion velocity below the Bragg peak yields a confined spread of the electron cascade and hence an increased energy deposition density. Here, the inelastic thermal spike calculation has further confirmed the existence of a velocity effect, not previously reported in KTaO 3 or very scarcely reported in other materials for which the existence of ionization-induced annealing has been reported. In other words, understanding of ionization-induced annealing has been advanced by pointing out that ion velocity effect governs the healing of pre-existing defects, which may have significant implication for the creation of new functionalities in KTaO 3 through atomic-level control of microstructural modifications, but may not be limited to KTaO 3 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Solid-phase processing (SPP) allows one to create complex microstructures, not achievable via thermal processing alone. The resulting structures exhibit a rich palette of defects, both thermal and non-thermal, including defect substructures, such as dislocation networks. It is essential to understand the mechanisms of deformation and defect structure formation to guide SPP towards achieving desired microstructures and material properties. In this study, large-scale molecular dynamics simulations are used to investigate the effects of inhomogeneous strain distribution, that mimics deformation conditions of tribological tests, on the evolution of defects under severe shear deformation in polycrystalline Al. Analysis of defect nucleation and reaction pathways reveals that strong geometric constraints suppress the nucleation and slide of low energy dislocation 1/2$\langle110\rangle${111} but promote the nucleation and slide of high energy dislocations, such as [$1\bar1$0] (001) and 1/2 [$1\bar1$$\bar2$]($1\bar1$1). Further, a rough contact surface, characteristic to tribological tests, imposes an inhomogeneous stress field leading to inhomogeneous defect substructures due to location-dependent activation of slip systems. The results suggest that high-energy dislocations can dominate the evolution of grain structures in highly constrained environments, which should be considered in modeling plastic deformation and grain refinement during SPP.

42 ENGINEERING↗
DOE OSTI2022

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nitrogen Vacancies Induce Fatigue in Ferroelectric Al 0.93 B 0.07 N

Wurtzite ferroelectrics (e.g., Al 0.93 B 0.07 N) are being explored for high-temperature and emerging near-, or in-compute, memory architectures due to the material advantages offered by their large remanent polarization and robust chemical stability. Despite these advantages, current Al0.93B0.07N devices do not have sufficient endurance lifetime to meet roadmap targets. To identify the defects responsible for this limited endurance, a combination of electronic measurements and optical spectroscopies characterized the evolution of defect states within Al 0.93 B 0.07 N with cycling. Ultrathin (∼10 nm) metal contacts were used to optically probe regions subject to ferroelectric switching; photoluminescence spectroscopy identified the emergence of a transition near 2.1 eV whose intensity scaled with the non-switching polarization quantified via positive-up negative-down (PUND) measurements. Accompanying thermally stimulated depolarization current (TSDC) and modulus spectroscopy measurements also observed the strengthening of a state near 2.1 eV. The origin of this feature is ascribed to transitions between a nitrogen vacancy and another defect deeper in the bandgap. Recognizing that the impurity concentration is largely fixed, strengthening of this transition indicates an increase in the number of nitrogen vacancies. Switching, therefore, creates vacancies in Al 0.93 B 0.07 N likely due to hot-atom damage induced by the aggressive fields necessary to switch wurtzite materials that ultimately limits endurance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revealing hidden defects through stored energy measurements of radiation damage

With full knowledge of a material’s atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterization techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterization, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry of irradiated Ti measures defect densities five times greater than those determined using transmission electron microscopy. Our experiments also reveal two energetically distinct processes where the established annealing model predicts one. Molecular dynamics simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterization techniques and has the potential to uncover new mechanisms behind the evolution of defects in materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact

Atomistic molecular dynamics (MD) and a microstructural dislocation density-based crystalline plasticity (DCP) framework were used together across time scales varying from picoseconds to nanoseconds and length scales spanning from angstroms to micrometers to model a buried copper–nickel interface subjected to high strain rates. The nucleation and evolution of defects, such as dislocations and stacking faults, as well as large inelastic strain accumulations and wave-induced stress reflections were physically represented in both approaches. Both methods showed similar qualitative behavior, such as defects originating along the impactor edges, a dominance of Shockley partial dislocations, and non-continuous dislocation distributions across the buried interface. The favorable comparison between methods justifies assumptions used in both, to model phenomena, such as the nucleation and interactions of single defects and partials with reflected tensile waves, based on MD predictions, which are consistent with the evolution of perfect and partial dislocation densities as predicted by DCP. This substantiates how the nanoscale as modeled by MD is representative of microstructural behavior as modeled by DCP.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A High-Speed Rotational Diamond Anvil Cell for In Situ Analysis of Hierarchical Microstructural Evolution of Metallic Alloys during Extreme Shear Deformation

High speed shear deformation is ubiquitous in engineering applications, ranging from material processing methods such as friction stir processing/extrusion and in tribological contacts. However, analyzing the microstructural evolution of materials while they are undergoing high speed shear deformation have been a long-standing challenge. This led to predominant reliance on ex situ microscopy before and after shear deformation. But ex situ microscopy lacks the ability to analyze dynamic and transient hierarchical microstructural evolution mechanisms that could occur during shear deformation of materials. Therefore, to better understand the dynamic mechanisms of mass and energy transfer in materials under shear deformation, we developed a first of its kind high-speed rotational diamond anvil cell (HS-RDAC) for synchrotron-based in situ high-energy x-ray diffraction (XRD). We studied the time resolved lattice strain evolution, XRD peak broadening and changes in spatial variation of shear deformation induced alloying in pure metal and metal alloy sheets and powder mixture using the HS-RDAC. These in situ results were combined with detailed ex situ microstructural characterization before and after the shear deformation using transmission electron microscopy and atom probe tomography, which revealed the different stages of evolution of a shear deformation induced hierarchical nanostructure. Multiscale computational simulations including computational fluid dynamics, crystal plasticity, molecular dynamic simulation and density functional theory uncovered the mechanisms behind morphological changes, evolution of defect structures and changes in driving force for shear deformation induced intermixing. In conclusion, this in situ HS-RDAC capability, in combination with ex situ microstructural characterization and computational simulations, can provide new insights into the hierarchical microstructural evolution pathway during shear deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Autonomous fabrication of tailored defect structures in 2D materials using machine learning-enabled scanning transmission electron microscopy

Materials with tailored quantum properties can be engineered from atomic-scale assembly techniques, but existing methods often lack the agility and accuracy to precisely and intelligently control the manufacturing process. Here, we demonstrate a fully autonomous approach for fabricating atomic-level defects using electron beams in scanning transmission electron microscopy (STEM) that combines advanced machine learning and automated beam control. As a proof of concept, we achieved controlled fabrication of MoS-nanowire (MoS-NW) edge structures by iterative and targeted exposure of MoS 2 monolayer to a focused electron beam to selectively eject sulfur atoms, utilizing high-angle annular dark-field (HAADF) imaging for feedback-controlled monitoring of structural evolution of defects. A machine learning framework combining a random forest model and a convolutional neural network (CNN) was developed to decode the HAADF image and accurately identify atomic positions and species. This atomic-level information was then integrated into an autonomous decision-making platform, which applied predefined fabrication strategies to instruct beam control about atomic sites to be ejected. The selected sites were subsequently exposed to a localized electron beam using an FPGA-controlled scan routine with precise control over beam positioning and duration. While the MoS-NW edge structures produced exhibit promising mechanical and electronic properties, the proposed methods to build the autonomous fabrication framework is material-agnostic and can be extended to other 2D materials for the creation of diverse defect structures and heterostructures beyond Mo S2 .

Engineering↗
DOE OSTI2022

Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method

The formation and evolution of radiation defects and their effects on bending property of a single graphite under low energy helium atom implantation have been studied at atomic scale through molecular dynamics simulations. Various simple interstitial and vacancy defects are observed during the implantation process, which is a function of incident energy and cross section of helium-carbon interaction. Large defects are observed after continuous helium atom implantations. The effects of incident energy on the density, size and distribution of defects are analyzed in detail. Furthermore, the kinetic evolution process of radiation defects at different annealing temperatures have also been simulated, including the migration, aggregation, transformation, coalescence, and self-healing. Here, the large defect clusters, crossing several carbon layers, have been confirmed to be the primary reasons that affect the bending property of graphite. All these results provide a new understanding for further applications of graphite in nuclear reactors.

Atomic implantation↗
DOE OSTI2023

Electromagnetic levitation containerless processing of metallic materials in microgravity: rapid solidification

Space levitation processing allows researchers to conduct benchmark tests in an effort to understand the physical phenomena involved in rapid solidification processing, including alloy thermodynamics, nucleation and growth, heat and mass transfer, solid/liquid interface dynamics, macro- and microstructural evolution, and defect formation. Supported by ground-based investigations, a major thrust is to develop and refine robust computational tools based on theoretical and applied approaches. This work is accomplished in conjunction with experiments designed for precise model validation with application to a broad range of industrial processes.

42 ENGINEERING↗
DOE OSTI2023

Parallel Dislocation Simulator

ParaDiS, or Parallel Dislocation Simulator, is a simulation tool that performs direct numerical simulation of dislocation ensembles, the carriers of plasticity, to predict the strength in crystalline materials from the fundamental physics of defect motion, evolution, and interaction. The code has been successfully deployed on high performance computing architectures and used to study the origins of strength and strain hardening for cubic crystals, the strength of micro-pillars, and irradiated materials at LLNL. The ParaDiS code has been successfully deployed on more than one hundred thousand CPU's with over ten million active degrees of freedom.

Bulatov, Vasily↗
NASA NTRS1996

Photonic Diagnostic Technique For Thin Photoactive Films

Photonic diagnostic technique developed for use in noninvasive, rapid evaluation of thin paraelectric/ferroelectric films. Method proves useful in basic research, on-line monitoring for quality control at any stage of fabrication, and development of novel optoelectronic systems. Used to predict imprint-prone memory cells, and to study time evolution of defects in ferroelectric memories during processing. Plays vital role in enabling high-density ferroelectric memory manufacturing. One potential application lies in use of photoresponse for nondestructive readout of polarization memory states in high-density, high-speed memory devices. In another application, extension of basic concept of method makes possible to develop specially tailored ferrocapacitor to act as programmable detector, wherein remanent polarization used to modulate photoresponse. Large arrays of such detectors useful in optoelectronic processing, computing, and communication.

Thakoor, Sarita↗
DOE OSTI2025

Insights into distorted lamellar phases with small-angle scattering and machine learning

Lamellar phases are essential in various soft matter systems, with topological defects significantly influencing their mechanical properties. In this report, we present a machine-learning approach for quantitatively analyzing the structure and dynamics of distorted lamellar phases using scattering techniques. By leveraging the mathematical framework of Kolmogorov–Arnold networks, we demonstrate that the conformations of these distorted phases – expressed as superpositions of complex waves – can be reconstructed from small-angle scattering intensities. Through the contour analysis of wave field phase singularities, we obtain the statistics of the spatial distribution of topological defects. Furthermore, we establish that the temporal evolution of these defects can be derived from the time-dependent traveling wave field, informed by the dispersion relation of spectral components. This method opens new avenues for investigating the dynamics of distorted lamellar phases using various dynamic scattering techniques such as neutron spin echo and X-ray photon correlation spectroscopy. These findings enhance our microscopic understanding of how defects influence the physical properties of lamellar materials, with implications for both equilibrium and non-equilibrium states in general lamellar systems.

36 MATERIALS SCIENCE↗
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↗