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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantum field theory of topological spin dynamics

Here, we develop a field theory of quantum magnets and magnetic (semi)metals, which is suitable for the analysis of their universal and topological properties. The systems of interest include collinear, coplanar, and general noncoplanar magnets. At the basic level, we describe the dynamics of magnetic moments using smooth vector fields in the continuum limit. Dzyaloshinskii-Moriya interaction is captured by a non-Abelian vector gauge field, and chiral spin couplings related to topological defects appear as higher-rank antisymmetric tensor gauge fields. We distinguish type-I and type-II magnets by their equilibrium response to the non-Abelian gauge flux, and characterize the resulting lattices of skyrmions and hedgehogs, the spectra of spin waves, and the chiral response to external perturbations. The general spin-orbit coupling of electrons is similarly described by non-Abelian gauge fields, including higher-rank tensors related to the electronic Berry flux. Itinerant electrons and local moments exchange their gauge fluxes through Kondo and Hund interactions. Hence, by utilizing gauge fields, this theory provides a unifying physical picture of “intrinsic” and “topological” anomalous Hall effects, spin-Hall effects, and other correlations between the topological properties of electrons and moments. We predict “topological” magnetoelectric effect in materials prone to hosting hedgehogs. Links to experiments and model calculations are provided by deriving the couplings and gauge fields from generic microscopic models, including the Hubbard model with spin-orbit interactions. Much of the formal analysis is generalized to d spatial dimensions in order to access the $π_{d–1}(S^{d–1})$ homotopy classification of the magnetic hedgehog topological defects, and establish the possibility of novel quantum spin liquids that exhibit a fractional magnetoelectric effect. However, we emphasize the form of all results in the physically relevant $\textit{d}$ = 3 dimensions, and discuss a few applications to topological magnetic conductors like Mn 3 Sn and Pr 2 Ir 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Enhancing MnBi 2 Te 4 Stability by Doping

MnBi 2 Te 4 (MBT) is an intrinsically magnetic topological material that possesses unique properties due to the quantum Hall effect. However, the low Mn–Bi mixed antisite formation energy is detrimental to these properties as it alters the long-range magnetic ordering in the Mn layer. Therefore, it is crucial to destabilize the antisite defects in MBT while preserving the favorable electronic properties. Here, to this end, we utilized a screening approach to understand the role of dopants in the Mn and Bi sites. We find that Sc, Y, and La dopings prefer substitutions on the Bi site and significantly increase the Mn–Bi antisite defect formation energy. We find that the contribution from the empty s and d states of Sc, Y, and La around the Fermi level is insignificant. However, at the high concentration limit, the Bi–Te octahedra are significantly modified with doping, leading to important changes in the band structure.

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

Summary of Methodology for Mitigating Risks Associated with Licensing and Qualifying AM Nuclear Materials

The US Department of Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program focuses on accelerating the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. Laser powder bed fusion (LPBF) is one of the most popular additive manufacturing (AM) processes for fabricating components with intrinsically complex geometries. LPBF was extensively explored for nuclear applications under the previous Transformational Challenge Reactor program. Additionally, Oak Ridge National Laboratory developed and licensed the Peregrine software and larger digital platform that couples machine learning and in situ data collection during AM to detect anomalies and any evolved defects. The digital platform will be critical to (1) the qualification of AM components for nuclear applications that link location-specific data to macroscopic properties and (2) predict final component performance. Current in situ process monitoring tools are valuable for observing the formation of stochastic flaws, but additional data are needed to predict the resulting microstructures and associated material performance. Rapid cooling rates and large thermal gradients have caused large heterogeneities in the microstructure, which cause anisotropy in mechanical performance. The AMMT program is evaluating the best approaches for addressing these heterogeneities and their effect on component performance using a combination of multiscale modeling, enhanced in situ process monitoring, and high throughput experimental testing. This report summarizes strategies for mitigating the risks associated with qualifying AM components, including developing new sensing capabilities for in situ process monitoring and characterizing melt pool solidification and residual stresses to inform multiscale modeling efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

New Approaches to Low-Cost Scalable Doping of Interdigitated back Contact Silicon Solar Cells (Final Report)

The goal of this project was to develop novel approaches to patterning of dopants in the rear fingers of interdigitated back contact (IBC) Si solar cells to reduce the cost of manufacturing this high-efficiency-potential cell architecture. The work throughout this project can be divided into four categories: (a) development of dopant patterning technique using laser scribed Si contacts masks that are mechanically aligned with ~10 μm resolution to the underlying Si substrate; (b) measuring dopant spreading profiles in the isolation region between n- and p-type dopant fingers during plasma-enhanced chemical vapor deposition (PECVD) of doped hydrogenated amorphous silicon (a-Si:H) via shadow masks, and dopant desorption and re-adsorption during high-temperature annealing; (c) understanding the role of dopant compensation on the shunt resistance in contaminated isolation regions through analysis of defect-enhanced compensation; and (d) simulation and fabrication of passivated two-sided grid and back-contact solar cells to demonstrate the use of direct dopant patterning in cell fabrication. For the passivated two-sided grid solar cells, masked deposition was used to demonstrate an improvement in the blue response of the cell by creating a shallow front emitter. During development of the masked PECVD patterning process, we measured 3-D dopant profiles using secondary ion mass spectrometry. After deposition, in the masked region, the phosphorus dopant tail was >100 µm at concentrations >10 19 cm -3 while the boron dopant tail was shorter. During high-temperature crystallization of doped a-Si:H films to polycrystalline Si (poly-Si), phosphorus atoms spread by desorbing from the poly-Si surface and re-adsorbing onto intrinsic poly-Si on adjacent wafers that were separated by several millimeters. These contamination mechanisms resulted in a decrease in resistivity from ~10 5 Ω·cm for intrinsic poly-Si to ~10 -1 Ω·cm for contaminated poly-Si. Mitigation strategies for each contamination mechanism were developed to maintain a resistivity of ~10 5 Ω·cm between doped fingers. During fabrication of the 209 cells created during this project, it was found that despite contamination of the IBC gap through the abovementioned mechanisms, high shunt resistances and FF ~75% were still reached. Investigation into this led to the discovery of defect-enhanced compensation which exists within highly defective poly-Si when net doping concentrations reach the value of defect density (~10 18 cm -3 for many poly-Si films). Simulations guided us in the fabrication of IBCs and the cells fabricated were able to meet the year-end goals for BP 2 and 3 of 15% and 17% IBC cell efficiency, as well as the BP 4 goal of a 1% absolute increase in efficiency for PERC-like devices. However, the most efficient cell created during this project of 18.6% fell short of the 21% final project target. While the champion device fell short in V oc and J sc , many devices fabricated were able to reach the necessary goals of ~40 mA/cm 2 , ~700 mV, and ~75% FF required for a 21% device. The results generated from this project were disseminated through 11 conference presentations and proceedings. Presentations included oral talks at 2019 IEEE PVSC, 2019 MRS Fall Meeting, 2020 PVSEC-30 and 2021 IEEE PVSC, as well as poster presentations at 2020 IEEE PVSC and 2021 SiPV. The project resulted in 2 peer reviewed publications – one published in IEEE Journal of Photovoltaics and one in ACS Applied Energy Materials. The information gained in this project will aid in development of improved processes for fabrication of high-efficiency solar cells and other areas of the semiconductor device industry as well. The IBC cells will also pave the way for higher efficiency tandem devices. Through further manufacturing of high-efficiency solar cells, more of the world’s energy demands can be met through renewable sources, helping to stave off the worst effects that may come about from global climate change.

14 SOLAR ENERGY↗
DOE OSTI2024

Underlying mechanism of structural transformation between GaSb and GaAs response to intense electronic excitation

Ion irradiation of semiconductors has emerged as a promising approach for fabricating self-organized nanosystems with high atomic precision, despite often being accompanied by undesirable phenomena. Exploring the mechanisms underlying structural transformations is crucial for assessing nanostructure array types under complex irradiation environments. By quantitatively calculating the thermodynamically driven processes and analyzing the impact of intrinsic structural parameters, distinct structural transformations in response to intense electronic excitation are systematically investigated in gallium antimonide (GaSb) and gallium arsenide (GaAs) systems. In high-energy regimes, the nanofibers layer of GaSb exhibits intriguing structural discrepancy, characterized by partial nanofibers with coherent boundaries, interspersed nanopores accompanied by antisite defects and Ga precipitates, distinguishing to a series of discontinuous latent tracks that emerged within cylindrical trajectories in GaAs. Furthermore, significant diffusion behaviors of the nanohillocks are discovered in GaAs, with higher average roughness than GaSb, driven by the gradient stress distribution influenced by the free-surface effects. The deposition energy for melting phase formation, Gibbs free energy, and Ga diffusion coefficients contribute to the distinctive structural features, evidencing relatively stable morphological configurations and higher irradiation resistance in GaAs. Consequently, special optoelectronic properties associated with structural discrepancies facilitate the design and optimization of material functionalities by irradiation technologies.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Structure-property relationships in directionally solidified single crystal NiAl

The ordered intermetallic alloy NiAl is being considered as a potential high temperature structural material, but lack of ductility at ambient temperatures, especially in polycrystalline form, is presently a major obstacle in achieving this goal. Even general agreement of the intrinsic ductility that can be achieved in monocrystals is in dispute. In order to understand this problem, two directionally solidified ingots of NiAl which displayed known differences in ductility were characterized in sufficient detail to identify the corresponding microstructural differences. It was found that the type and size of casting defects, i.e., porosity, present in the material were the major factors in controlling ductility of NiAl single crystals and could explain the order of magnitude variance in fracture strains reported in the literature.

Noebe, R. D.↗
DOE OSTI2020

From Defects to Degradation: A Mechanistic Understanding of Degradation in Perovskite Solar Cell Devices and Modules

Metal halide perovskite solar cells (PSCs) have risen in efficiency from just 3.81% in 2009 to over 25.2% today. While metal halide perovskites have excelled in efficiency, advances in stability are significantly more complex and have progressed more slowly. The advance of efficiency, which is readily measured, over stability, which can require literally thousands of hours to demonstrate, is to be expected given the rapid rate of innovation in the field. In the face of changing absorber composition, synthetic approaches, and device stack components it is necessary to understand basic material properties to rationalize how to enable stability in devices. In this article the aim is to present an in-depth review of the current understanding of metal halide perovskite devices and module stability by focusing on what is known retarding intrinsic and extrinsic degradation mechanisms at the material, device, and module level. Once these considerations are presented the discussion then moves to connecting different degradation mechanisms to stresses anticipated in operation and how they can impact efficiency of cells and ultimately modules over time.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological surface currents accessed through reversible hydrogenation of the three-dimensional bulk

Hydrogen, the smallest and most abundant element in nature, can be efficiently incorporated within a solid and drastically modify its electronic and structural state. In most semiconductors interstitial hydrogen binds to defects and is known to be amphoteric, namely it can act either as a donor (H + ) or an acceptor (H - ) of charge, nearly always counteracting the prevailing conductivity type. Here we demonstrate that hydrogenation resolves an outstanding challenge in chalcogenide classes of three-dimensional (3D) topological insulators and magnets — the control of intrinsic bulk conduction that denies access to quantum surface transport, imposing severe thickness limits on the bulk. With electrons donated by a reversible binding of H + ions to Te(Se) chalcogens, carrier densities are reduced by over 10 20 cm -3 , allowing tuning the Fermi level into the bulk bandgap to enter surface/edge current channels without altering carrier mobility or the bandstructure. The hydrogen-tuned topological nanostructures are stable at room temperature and tunable disregarding bulk size, opening a breadth of device platforms for harnessing emergent topological states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unveiling the role of halide mixing in the crystallization kinetics and charge transfer mechanisms of wide-bandgap organic–inorganic halide perovskites

Understanding the crystallization kinetics of Br–I mixed-halide WBG perovskite films, and their correlation to the crystallographic structure and charge transfer dynamics, is critical for advancing WBG perovskite devices. Despite many efforts to increase the photovoltaic performances of wide-bandgap (WBG, with a Br content above 20%) perovskite solar cells based on bromine–iodine (Br–I) mixed-halide perovskites, understanding the crystallization kinetics of WBG perovskite films, as well as the role of Br mixing in the crystallization kinetics, is still lacking. Furthermore, an overlooked aspect is the correlation of the halide compositions, crystallization kinetics, crystallographic structure, and charge transfer dynamics. Here, we unveil that Br–I mixed-halide WBG perovskite films undergo two intrinsically different crystallization kinetic processes. One is the intermediate solvent-complex phase-assisted growth (I-rich), and the other is top-to-bottom downward growth (Br-rich). Such downward growth (including high Br concentrations) correlates with the formation of a highly vertically oriented perovskite film, which is accompanied by defect formation caused by a dissolving and recrystallization process coupled with halide homogenization. Consequently, Br-rich WBG perovskite films exhibit enhanced charge carrier transport, but are concurrently plagued by non-radiative charge recombination. Addressing this fundamental perspective is critical to precisely tailor Br-related crystallization, which significantly affects the structure and optoelectronic properties of WBG perovskite films and devices.

Li, Nian↗
NASA NTRS1972

Intrinsic B-V color for galactic cepheids and some comments on the Sandage-Tammann relationship

Transformations are found for converting the b-y color excesses for Cepheids given by Williams (1966) and Kelsall (1971) into B-V excesses. The combination of these results with the E(B-V)'s determined by Sandage and Tammann (1971) gives precise data for eighty-eight galactic Cepheids. The period-color and period-color-(amplitude defect) relationships, that are germane to the LogP intervals 0.4 to 1.4 and 0.4 to 1.3, respectively, are found.

Kelsall, T.↗
DOE OSTI2025

Stress-dependent χ phase transformation in a Ni-based superalloy

The ongoing push to elevate operating temperatures in aerospace gas turbine engines – driven by goals of enhanced fuel efficiency and reduced CO 2 emissions – mandates advancements in the creep resistance of Ni- and Co-based superalloys, which are integral for critical engine components. This study elucidates the role of stress assisted localized phase transformations in the creep properties of these alloys. By leveraging chemo-mechanical coupling, self-healing γ′ precipitates are designed to immobilize planar defects, thereby increasing creep resistance. Employing advanced characterization techniques such as high-resolution Scanning Transmission Electron Microscopy (HR-STEM), in conjunction with atomistic simulations and thermodynamic calculations, novel deformation pathways facilitated by χ local phase transformation (LPT) strengthening have been uncovered; notably, the formation of χ nano-laths through microtwinning and superlattice intrinsic stacking fault (SISF) shearing. This study highlights critical insights into the compositional boundaries necessary for optimizing LPT strengthening while avoiding deleterious bulk formation of η/χ phases. These advancements will guide the design of new alloys maximizing high-temperature creep strength for advanced aerospace applications.

Egan, Ashton J. [Friedrich-Alexander University Er↗
DOE OSTI2026

Modulating charge transport via 2 MeV He + irradiation in VO 2

Vanadium dioxide (VO 2 ) is of interest for adaptive electronic applications such as neuromorphic neuristor devices and variable emissivity or tunable thermal control materials, thanks to its key property—a metal–insulator transition (MIT) at 68 °C that is accompanied by a dramatic change in electrical and optical properties. To improve performance in these roles, it is critical to develop approaches to engineer transport properties and the MIT behavior. While many documented techniques exist to modulate the MIT and film resistivities via lattice strain and chemical doping, less is known about the effects of ion irradiation on the intrinsic properties of VO 2 , despite the ability to control the spatial distribution of irradiation beams and the prevalence of high energy ion implantation in the semiconductor industry. The impact of irradiation of different acceleration energies on the responses of VO 2 is of specific interest, as charged particle energy generally impacts both the resulting defect profile and corresponding transport behavior. Here, we demonstrate that 2 MeV He ions at equivalent calculated displacements per atom, in two different types of films, can create remarkable changes to the nature of charge transport in VO 2 , especially in the low-temperature insulating phase. Simulation of resulting changes in electrical conductivity reveals that He ion irradiation offers a strategy to increase both oscillation frequency and the signal transmission. These results provide insights into the intentional design of defect populations to modulate transport for neuromorphic VO 2 devices.

Gurrola, Rebeca M. [Texas A & M Univ., College Sta↗
NASA NTRS1990

Dissociation of O(2-)2 defects into paramagnetic O(-) in wide band-gap insulators - A magnetic susceptibility study of magnesium oxide

The magnetic susceptibility of single-crystal MgO has been measured in the temperature range 300-1000 K, using a Faraday balance. The high-purity crystal (less than 100 ppm transition metals), grown from the melt in a H2O-containing atmosphere, was found to be paramagnetic due to the presence of defects on the O(2-) sublattice. The defects derive from OH(-) introduced into the MgO matrix by the dissolution of traces of H2O during crystal growth. The OH(-) converts into O(2-)2 and H2. Each O(2-)2 represents two coupled, spin-paired O(-) states. The observed strongly temperature-dependent paramagnetism can be described by three contributions that overlay the intrinsic diamagnetism of MgO and arise from the low level of transition-metal impurities, O(-) generated by 0(2-)2 dissociation, and O(-) states trapped by quenching from high temperatures from previous experiments.

Batllo, F.↗
DOE OSTI2026

Complete Phase Transformation of Ir Nanowire Network into Defect-Rich Oxide Catalyst for High-Performance PEM Water Electrolysis

Iridium-based catalysts remain the most reliable option for the oxygen evolution reaction (OER) in proton exchange membrane water electrolyzers (PEMWEs). However, their high cost and limited performance represent critical barriers to the commercialization of this green hydrogen production technology. Herein, we report the creation of a metallic Ir nanowire network (IrNWN), which exhibits superior OER performance through its in-situ transition into an oxide structure with high intrinsic activity. At a low loading of 0.25 mgIr/cm2 in PEMWEs, IrNWN achieved a current density of 3.13 A/cm2 at a cell voltage of 1.8 V, outperforming the commercial Ir-based catalyst and surpassing the Department of Energy (DOE) 2026 technical target. Moreover, the high activity of IrNWN was maintained for 900 hours in a durability test at 2 A/cm2, showing a low degradation rate of 0.042 mV/hour. Structural analysis of the electrochemically oxidized IrNWN revealed the presence of mixed Ir oxidation states and a high density of surface terminal oxygen groups (μ1-O), which contributed to a reduced energy barrier for the rate-determining O-O coupling step.

oxygen evolution reaction↗
DOE OSTI2020

Rational design of stable sulfur vacancies in molybdenum disulfide for hydrogen evolution

Sulfur (S) vacancies in MoS 2 have been found to act as a new active center, which shows an unprecedented intrinsic HER activity under elastic strain. However, such S-vacancies are unstable and the activities are very sensitive to the vacancy concentration. A strategy to stabilize these abundant active sites is thus highly desirable. Herein, we rationally design a catalyst system to stabilize S-vacancies in the basal plane of $2H-$MoS 2 supported on defective vertical graphene network (VGN). The energetically favorable line-shaped S-vacancies in MoS 2 shows a consistently high HER activity that is insensitive to S-vacancy concentration. Moreover, the defective graphene support effectively stabilizes these S-vacancies. The optimized catalyst exhibits a superior HER activity with overpotential of 128 mV at 10 mA cm -2 and Tafel slope of 50 mV dec -1 . Most importantly, the catalyst shows greatly increased stability over 500 h; benchmarking the most stable nonprecious HER catalyst in acidic media to date.

2D heterostructure↗
DOE OSTI2020

Infrared-active phonon modes in single-crystal thorium dioxide and uranium dioxide

The infrared-active phonon modes, in single-crystal samples of thorium dioxide (ThO 2 ) and uranium dioxide (UO 2 ), were investigated using spectroscopic ellipsometry and compared with density functional theory. Both ThO 2 and UO 2 are found to have one infrared-active phonon mode pair [consisting of one transverse optic (TO) and one associated longitudinal optic (LO) mode], which is responsible for the dominant features in the ellipsometric data. Furthermore, at room temperature, our results for the mode pair’s resonant frequencies and broadening parameters are comparable with previous reflectance spectroscopy characterizations and density functional theory predictions. For ThO 2 , our ellipsometry and density function theory results both show that the LO mode broadening parameter is larger than the TO mode broadening. This signifies mode anharmonicity, which can be attributed to the intrinsic phonon–phonon interaction. In addition to the main mode pair, a broad low-amplitude impurity-like vibrational mode pair is detected within the reststrahlen band for both ThO 2 and UO 2 . Elevated temperature measurements were performed for ThO 2 in order to study the mechanisms by which the phonon parameters evolve with increased heat. The observed change in the TO resonant frequency is in excellent agreement with previous density functional calculations, which only consider volume expansion of the crystal lattice. This suggests that the temperature-dependent change in the TO frequency is primarily due to volume expansion. The change in the main mode pair’s broadening parameters is nearly linear within the temperature range of this study, which indicates the intrinsic anharmonic scattering (via cubic anharmonicities) as the main decay mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurements of a quantum bulk acoustic resonator using a superconducting qubit

Phonon modes at microwave frequencies can be cooled to their quantum ground state using conventional cryogenic refrigeration, providing a convenient way to study and manipulate quantum states at the single phonon level. Phonons are of particular interest because mechanical deformations can mediate interactions with a wide range of different quantum systems, including solid-state defects, superconducting qubits, and optical photons when using optomechanically active constructs. Phonons, thus, hold promise for quantum-focused applications as diverse as sensing, information processing, and communication. Here, we describe a piezoelectric quantum bulk acoustic resonator (QBAR) with a 4.88 GHz resonant frequency, which, at cryogenic temperatures, displays large electromechanical coupling strength combined with a high intrinsic mechanical quality factor, Q i ≈ 4.3 × 10 4 . Using a recently developed flip-chip technique, we couple this QBAR resonator to a superconducting qubit on a separate die and demonstrate the quantum control of the mechanics in the coupled system. Furthermore, this approach promises a facile and flexible experimental approach to quantum acoustics and hybrid quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Interfacial Void Formation and Self-Healing in Oxide Scales on Al-containing High-Entropy Alloy

The exceptional high-temperature oxidation resistance of Al-containing high-entropy alloys (HEAs) is often attributed to the formation of a protective α-Al 2 O 3 scale. However, the dynamic, atomic-scale mechanisms governing the stability of this scale—including interfacial void formation and the often-postulated but rarely visualized “self-healing” capacity—remain poorly understood. Herein, we reveal the complex evolution of the triple-layer oxide scale on an Al 10 CoCrFeNi HEA through combined electron microscopy and diffraction study. We show that interfacial voids are an inherent consequence of the scaling process, originating from two distinct mechanisms: the Kirkendall effect at the interface between the γ-Al 2 O 3 /α-Al 2 O 3 and alloy driven by cationic diffusion imbalance and volumetric contraction due to phase transformations at the spinel/Cr 2 O 3 interface. Crucially, we provide microstructural evidence consistent with an intrinsic self-healing response. This process is driven by coupled inward diffusion of oxygen and outward diffusion of metal cations, leading to the in-situ formation of transient θ-Al 2 O 3 and spinel phases that partially fill and seal the voids. Here, these results provide atomic-scale insights into the phase evolution, defect formation, and self-repair of oxide scales in HEAs—highlighting pathways to enhance their oxidation resistance in extreme environments.

High-entropy alloy↗