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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Competing electronic states emerging on polar surfaces

Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Edge-Mediated Annihilation of Vacancy Clusters in Monolayer Molybdenum Diselenide (MoSe 2 ) under Electron Beam Irradiation

Here annihilation of vacancy clusters in monolayer molybdenum diselenide (MoSe2) under electron beam irradiation is reported. In situ high-resolution transmission electron microscopy observation reveals that the annihilation is achieved by diffusion of vacancies to the free edge near the vacancy clusters. Monte Carlo simulations confirm that it is energetically favorable for the vacancies to locate at the free edge. By computing the minimum energy path for the annihilation of one vacancy cluster as a case study, it is further shown that electron beam irradiation and pre-stress in the suspended MoSe2 monolayer are necessary for the vacancies to overcome the energy barriers for diffusion. The findings suggest a new mechanism of vacancy healing in 2D materials and broaden the capability of electron beam for defect engineering of 2D materials, a promising way of tuning their properties for engineering applications.

2D materials↗
DOE OSTI2025

Hydride Migration within RhH 2 Ag 19 Superatom: A Combined Neutron Diffraction and DFT Analysis

Abstract An investigation combining neutron diffraction and DFT allows determining the most likely hydride migration pathway within the icosahedral metal framework of [RhH 2 Ag 19 {S 2 P(O n Pr) 2 } 12 ] (RhH 2 Ag 19 ). Starting from the experimentally derived solid‐state structures, a computational analysis is able to reveal an energetically favorable migration pathway with a maximum energy barrier of 4.2 kcal mol −1 . The two hydrides migrate simultaneously within the Rh@Ag 12 icosahedral core, traversing several positional isomers. This study expands the understanding of hydride dynamics in nanoclusters and provides critical insights into the structural flexibility of the superatom framework. These findings have significant implications for hydrogen storage, catalysis, and the design of advanced hydride‐containing materials.

Chemistry↗
NASA NTRS1994

Energy density of ionospheric and solar wind origin ions in the near-Earth magnetotail during substorms

Comprehensive energy density studies provide an important measure of the participation of various sources in energization processes and have been relatively rare in the literature. We present a statistical study of the energy density of the near-Earth magnetotail major ions (H(+), O(+), He(++), He(+)) during substorm expansion phase and discuss its implications for the solar wind/magnetosphere/ionosphere coupling. Our aim is to examine the relation between auroral activity and the particle energization during substorms through the correlation between the AE indices and the energy density of the major magnetospheric ions. The data we used here were collected by the charge-energy-mass (CHEM) spectrometer on board the Active Magnetospheric Particle Trace Explorer (AMPTE)/Charge Composition Explorer (CCE) satellite in the near-equatorial nightside magnetosphere, at geocentric distances approximately 7 to 9 R(sub E). CHEM provided the opportunity to conduct the first statistical study of energy density in the near-Earth magnetotail with multispecies particle data extending into the higher energy range (greater than or equal to 20 keV/E). the use of 1-min AE indices in this study should be emphasized, as the use (in previous statistical studies) of the (3-hour) Kp index or of long-time averages of AE indices essentially smoothed out all the information on substorms. Most distinct feature of our study is the excellent correlation of O(+) energy density with the AE index, in contrast with the remarkably poor He(++) energy density - AE index correlation. Furthermore, we examined the relation of the ion energy density to the electrojet activity during substorm growth phase. The O(+) energy density is strongly correlated with the pre-onset AU index, that is the eastward electrojet intensity, which represents the growth phase current system. Our investigation shows that the near-Earth magnetotail is increasingly fed with energetic ionospheric ions during periods of enhanced dissipation of auroral currents. The participation of the ionosphere in the substorm energization processes seems to be closely, although not solely, associated with the solar wind/magnetosphere coupling. That is, the ionosphere influences actively the substorm energization processes by responding to the increased solar wind/magnetosphere coupling as well as to the unloading dissipation of stored energy, with the increased feeding of new material into the magnetosphere.

Daglis, Loannis A.↗
DOE OSTI2024

Effects of irradiation damage on the elastic properties and hardness of complex transition metal diborides

Multi-principal component transition metal (TM) diborides represent a class of high-entropy ceramics (HECs) that have received considerable interest in recent years owing to their promising properties for extreme environment applications that include thermal/ environmental barriers, hypersonic vehicles, turbine engines, and next-generation nuclear reactors. While the addition of chemical disorder through the random distribution of TM elements on the cation sublattice has offered opportunities to tailor elastic stiffness and hardness, the effects of irradiationinduced structural damage on the physical properties of these complex materials have remained largely unexplored. To this end, changes in the hardness and elastic moduli of a high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 and three of its quaternary subsets following irradiation with 10 MeV gold (Au) ions to fluences of up to 6 × 10^15 Au cm-2 are investigated at the micrometer and sub-micrometer length-scales via the dispersion of laser-generated surface acoustic waves (SAW) and nanoindentation, respectively. The nanoindentation measurements show that the TM diborides exhibit an initial increase in hardness following irradiation with energetic Au ions, with a subsequent decrease in hardness following further irradiation. One quaternary composition, (Hf1/3Ta1/3Ti1/3)B2, exhibits a notable exception to the trend and continues to exhibit an increase in hardness with ion irradiation fluence. Although differences in the absolute values of the effective elastic moduli obtained from the measured SAW dispersion and nanoindentation are observed (and attributed to microstructural variations at the measurement length-scale), both techniques yield similar trends in the form of an initial reduction and subsequent saturation in the elastic modulus with increasing ion irradiation fluence. The quaternary TM diboride (Hf1/3Ta1/3Ti1/3)B2 again exhibits a departure from this trend. The high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 exhibits the greatest recovery in hardness and modulus when irradiated to high ion fluences following initial changes at low fluence, indicating superior resistance to radiation-induced damage over its quaternary counterparts. Opportunities for designing HECs with superior hardness and modulus for enhanced radiation resistance (compared to their single constituent counterparts) by tailoring chemical disorder and bond character in the lattice are discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Simultaneous hard x-ray Talbot phase and dark-field imaging in laser experiments at XFEL facilities

X-ray Free Electron Laser (XFEL) facilities offer unprecedented opportunities to advance instrumentation for studying matter under extreme conditions. In this study, we harnessed the enhanced x-ray capabilities of XFELs to demonstrate dark field imaging in laser-driven experiments at XFEL facilities. Utilizing a Talbot x-ray interferometer, we simultaneously captured transmission, dark-field, and differential phase contrast radiographs of laser-driven metallic foils. Our work showcases the feasibility of single-shot grating-based Talbot x-ray dark-field imaging in pump-probe experiments at XFEL facilities, opening doors to a wide range of hard x-ray imaging applications in material science and high-energy density physics.

Bouffetier, V. [Helmholtz-Zentrum Dresden-Rossendo↗
DOE OSTI2023

Delocalized polaron and Burstein-Moss shift induced by Li in α–V 2 O 5 : A DFT + DMFT study

For this work, we performed density functional theory (DFT)+U and dynamical mean field theory (DMFT) calculations with a continuous-time quantum Monte Carlo impurity solver to investigate the electronic properties of V 2 O 5 and Li x V 2 O 5 (x = 0.125 and 0.25). Pristine V 2 O 5 is a charge-transfer insulator with strong O p–V d hybridization, and it exhibits a large band gap (E gap ) as well as a nonzero conduction-band (CB) gap.We show that the band gap, the number of d electrons of vanadium, N d , and the CB gap for V 2 O 5 obtained from our DMFT calculations are in excellent agreement with the experimental values. While the DFT +U approach replicates the experimental band gap, it overestimates the value of N d and underestimates the CB gap. In the presence of low Li doping, the electronic properties of V 2 O 5 are mainly driven by a polaronic mechanism, and electron spin resonance and electron nuclear double resonance spectroscopies observed the coexistence of free and bound polarons. Notably, our DMFT results identify both polaron types, with the bound polaron being energetically preferred, while the DFT +U method only predicts the free polaron. Our DMFT analysis also reveals that increased Li doping leads to electron filling in the conduction band, shifting the Fermi level. This result is consistent with the observed Burstein-Moss shift upon enhanced Li doping, and we thus demonstrate that the DFT + DMFT approach can be used for an accurate and realistic description of strongly correlated materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Solid Rocket Motor Technology

These Conference Proceedings contain the 36 papers presented at the AGARD Propulsion and Energetics Panel 53rd Symposium on "Solid Rocket Motor Technology", which was held in Oslo, Norway, 2-5 April 1979. The questions and answers after the various presentations are included as well as the Round Table Discussion. The Symposium was organized into seven sessions: Survey Papers (2); Ignition, Extinction and Internal Ballistics (8); Burn Rate Modelling and Combustion of Metal (5); New Propellants (5); Combustion Instability (7); Heat Transfer and Materials (3); and Testing and Instrumentation (6).The Symposium provided a forum for discussion and exchange between research scientists ,propellant formulators and motor technologists. Though main emphasis was placed on transient processes like ignition and extinction and on combustion instability with the various related aspects there were a number of papers dealing with propellants, their characteristics and their development. Whether the symposium achieved its initial aim, i.e. furnishing a comprehensive survey of the technology available for solid propellant rocket motors and its further development capabilities, will be assessed in a Technical Evaluation Report, to be published as AGARD Advisory Report AR 151.

Advisory Group for Aerospace Research and Developm↗
NASA NTRS1980

Thermomechanical phenomena in high speed rubbing

An analytical approach is presented for the modeling of the thermomechanical interactions which occur in high speed sliding situations. These sliding contact problems which are characterized by active and interrelated thermal and mechanical phenomena could be called 'rub energetics' problems. Analytical models were developed to simulate two different rub situations: high energy braking of disk brakes and high speed rubs of gas path seals in turbine engines. The models proved to be particularly useful in predicting the severe temperatures and deformations near hot contact patches on the rubbing surfaces. The size of the hot patches is generally determined by normal load and the properties of the contacting materials. Temperatures at the contact patches can approach the melting point of the materials, especially at high sliding velocities. These high temperatures can lead to large amounts of near-surface deformation and high wear rates. Decreased contact temperatures can result from using materials with increased thermal conductivity and increased heat capacity or choosing mechanical properties (decreased stiffness, yield stress or coefficient of thermal expansion) which give larger hot spot size.

Kennedy, F. E.↗
NASA NTRS1994

Erosion, Corrosion and Foreign Object Damage Effects in Gas Turbines [Les consequences de l'endommagement des turbines I gaz par erosion, corrosion et objets étrangers]

The Conference Proceedings contains 31 papers presented at the Propulsion and Energetics Panel Symposium on Erosion, Corrosion and Foreign Object Damage Effects in Gas Turbines which was held from 25-28th April 1994, in Rotterdam, The Netherlands. The Technical Evaluation Report and the Keynote Address are included at the beginning and discussions follow most papers. The Symposium was arranged in the following Sessions: Operational Experience and Requirements (7); Deposition and Erosion (7); Foreign Object Damage (5); Coatings, Repairs and Materials Aspects - 1 (4); Coatings, Repairs and Materials Aspects - 2 (7); and Testing and Certification Procedures (1).

Deposition↗
NASA NTRS2007

Seeking to Improve Low Energy Neutral Atom Detection in Space

The detection of energetic neutral atoms allows for the remote examination of the interactions between plasmas and neutral populations in space. Before these neutral atoms can be measured, they must first be converted to ions. For the low energy end of this spectrum, interaction with a conversion surface is often the most efficient method to convert neutrals into ions. It is generally thought that the most efficient surfaces are low work functions materials. However, by their very nature, these surfaces are highly reactive and unstable, and therefore are not suitable for space missions where conditions cannot be controlled as they are in a laboratory. We therefore are looking to optimize a stable surface for conversion efficiency. Conversion efficiency can be increased either by changing the incident angle of the neutral particles to be grazing incidence and using stable surfaces with high conversion efficiencies. We have examined how to increase the angle of incidence from -80 degrees to -89 degrees, while maintaining or improving the total active conversion surface area without increasing the overall volume of the instrument. We are developing a method to micro-machine silicon, which will reduce the volume to surface area ratio by a factor of 60. We have also examined the material properties that affect the conversion efficiency of the surface for stable surfaces. Some of the parameters we have examined are work function, smoothness, and bond structure. We find that for stable surfaces, the most important property is the smoothness of the surface.

Shappirio, M.↗
DOE OSTI2024

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗
DOE OSTI2020

Failure investigation of nuclear grade POCO graphite target in high energy neutrino physics through numerical simulation

In many high energy physics neutrino beamlines, targets are made up of isotropic POCO graphite grade for production of neutrinos for high energy particle physics research and are bombarded with highly energetic pulsed proton beam. The pulsed proton beam with a small beam size creates thermal stress waves as well as radiation damage such as displacement damage, void formation, swelling, and gas formation amongst others. As a result, after a few years of operation one of the longest operated targets appears to have undergone bulk swelling and fractured along the beam centerline. A complex interaction of dynamic loading due to beam, material degradation due to irradiation are thought to have caused such a failure. Here, we present a numerical simulation to capture the combined effects of swelling and the dynamic effect of thermal stress waves due to beam heating, to explain the failure of target. An empirical formula has been developed to take into account swelling as a function of temperature and proton fluence and has been implemented in a commercial finite element code. Extensive X-ray diffraction (XRD) were performed on graphite samples from the failed target to understand the lattice parameter changes due to irradiation and build a valid empirical model. Simulation results show that swelling plays a major role in elevating the stress state in the material exceeding the failure strength while the pulsed beam heating also introduces fatigue loading that would explain brittle fracture emanating from inside of the material and propagating outward. Such empirical formulations will help in identifying the threshold values of critical parameters to extend the service life of future multi-megawatt neutrino targets and targets in other accelerator environments.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Systematic softening in universal machine learning interatomic potentials

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have led to universal MLIPs (uMLIPs) that are pre-trained on diverse datasets, providing opportunities for universal force fields and foundational machine learning models. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force underprediction in atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, ion migration barriers, phonon vibration modes, and general high-energy states. The PES softening behavior originates primarily from the systematically underpredicted PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural elucidation of polydopamine facilitated by ionic liquid solvation

Minimal understanding of the formation mechanism and structure of polydopamine (pDA) and its natural analogue, eumelanin, impedes the practical application of these versatile polymers and limits our knowledge of the origin of melanoma. The lack of conclusive structural evidence stems from the insolubility of these materials, which has spawned significantly diverse suggestions of pDA's structure in the literature. We discovered that pDA is soluble in certain ionic liquids. Using these ionic liquids (ILs) as solvents, we present an experimental methodology to solvate pDA, enabling us to identify pDA's chemical structure. The resolved pDA structure consists of self-assembled supramolecular aggregates that contribute to the increasing complexity of the polymer. The underlying molecular energetics of pDA solvation and a macroscopic picture of the disruption of the aggregates using IL solvents have been investigated, along with studies of the aggregation mechanism in water.

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

Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials

Developing a materials perspective of how to control the degradation and negative impact of complex metal oxides requires an integrated understanding of how these nanomaterials transform in the environment and interact with biological systems. Doping with aluminum is known to stabilize oxide materials, but has not been assessed cohesively from synthesis to environmental fate and biological impact. In the present study, the influence of aluminum doping on metal ion release from transition metal oxides was investigated by comparing aqueous transformations of lithium nickel cobalt aluminum oxide (LiNi 0.82 Co 0.15 Al 0.03 O 2 ; NCA) and lithium nickel cobalt oxide (LiNi 0.80 Co 0.20 O 2 ; NC) nanoparticles and by calculating the energetics of metal release using a density functional theory (DFT) and thermodynamics method. Two model environmental organisms were used to assess biological impact, and metal ion release was compared for NCA and NC nanoparticles incubated in their respective growth media: moderately hard reconstituted water (MHRW) for the freshwater invertebrate Daphnia magna (D. magna) and minimal growth medium for the Gram-negative bacterium Shewanella oneidensis MR-1 (S. oneidensis). Further, the amount of metal ions released was reduced for NCA compared to NC in MHRW, which correlated to changes in the modeled energetics of release upon Al substitution in the lattice. In minimal medium, metal ion release was approximately an order of magnitude higher compared to MHRW and was similar to the stoichiometry of the bulk nanoparticles for both NCA and NC. Interpretation of the release profiles and modeling indicated that the increase in total metal ion release and the reduced influence of Al doping arises from lactate complexation of metal ions in solution. The relative biological impacts of NC and NCA exposure for both S. oneidensis and D. magna were consistent with the metal release trends observed for minimal medium and MHRW, respectively. Together, these results demonstrate how a combined experimental and computational approach provides valuable insight into the aqueous transformations and biological impacts of complex metal oxide nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Radial diffusion models of energetic electrons and Jupiter's synchrotron radiation. I - Steady state solution

The results of a computer code modeling of the radial diffusion of equatorially confined energetic electrons in Jupiter's inner magnetosphere are compared with spacecraft as well as ground-based radio (synchrotron radiation) data. It is found that the synchrotron radiation spectrum cannot be reproduced without a significant hardening of the electron spectrum between L = 3 and L = 1.5. This hardening may be due to energy degradation by Jupiter's ring particles. The calculations also suggest that there may be larger-sized material outside Jupiter's ring up to L of about 4 or Io's orbit.

De Pater, Imke↗
NASA NTRS1997

Sample Diluter for Detecting Hypergolic Propellants and Other Toxic or Hazardous Gases

Hardware was developed to dilute vapor samples of purged hypergolic propellants (with air) into the range of existing instruments for detection of such toxic vapors. Since these detectors are normally used to monitor at the threshold limit value (TLV), most do not have quantitative capability at percent levels which relate to lower explosion limit (LEL) and fire hazards. For example, the upper limits of Energetic Sciences (ESI) 6000 series detectors used at KSC are 200 parts per million (ppm) for monomethyl hydrazine (MMH) and 500 ppm for nitrogen dioxide (NO2) arising from decomposition of nitrogen tetroxide (N2O4). Orbiter Processing Facility (OPF) personnel servicing Shuttle thrusters need to measure up to 250 ppm MMH and 7500 ppm NO2 with portable, intrinsically safe instruments. Our objective was to quickly fabricate a sample diluter out of existing materials as a temporary measure while other parallel efforts were conducted to provide a commercial or in-house-developed instrument to detect high propellant levels. A 3 to 1 diluter would bring 500 ppm MMH into the range of the existing fuel ESI, and a 30 to 1 diluter would do the same for NO2. In this way, familiar equipment already available would be used, resulting in minimal paperwork, safety, and training impacts and low cost. An MMH vapor sample-diluter was constructed from a 1/4-inch Kynar tee, along with specially designed lengths of sample and dilution tubing. The sample line was 3 feet of Bev-A-Line 4, 1/4 inch tube leading to the straight run of the tee. The side run of the tee had a 17-inch length of Bev-A-Line 4, 1/4-inch tube, for nominal 3 to 1 dilution. A gas sample bag was prepared and assayed at 113 ppm MMH, and diluted vapor sarnples were assayed at 39.5 ppm, or a measured dilution of 2.9 to 1. For NO2, a 316 stainless steel (SS) 1/8-inch tee with 49.5 inches of coiled, 1/8-inch outside diameter (OD) 316 SS tubing was used as the sarnpling end of the dilution system. The side run of the tee was open. The measured dilution ratio, based on the input value of 6,480 ppm NO2 and the average output value of 233 ppm, was 28 to 1. Thus, sample-diluters were successful in diluting concentrated hypergolic propellant vapors, both MMH and N2O4, into the ranges of existing TLV detectors.

Barile, R. G.↗