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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Investigating Local Buckling and Plastic Collapse in Multifunctional Sandwich Composite Cores using a Unit Cell Method

The primary goal of developing analytical models of composite sandwich cores has been to obtain simple expressions for elastic and failure response to improve the rapid analysis of composite structures. An earlier investigation by the authors was made to verify the accuracy of widely-used analytical models that calculate equivalent elastic moduli of a uniform homogeneous single layer of material in place of the complex honeycomb core properties in sandwich composites. This transformation of elastic properties permits a coarsening of the finite element model (FEM) of the core to a fraction of the computational cost in simulating the original complex core architecture. In addition, the core was assumed constructed of multi-layered isotropic walls to support potential additional functionality beyond simple load-carrying capability.

Erik Saether↗
DOE OSTI2024

Role of stacking defects on the magnetic behavior of CrCl 3

Here, in the study of van der Waals–layered magnetic materials, the properties of CrCl 3 continue to attract attention. This compound is reported to undergo antiferromagnetic ordering below ~14 K, with a ferromagneticlike region proposed to exist between 14 and 17 K. Ideally, the crystal structure is rhombohedral (R) below ~235 K, separated from a higher-temperature monoclinic (M) phase by a layer-sliding structural phase transition. However, the structural transition is often inhibited even in bulk single crystals, allowing M-type layer stacking, reported to have a 10-fold greater interlayer magnetic coupling than R-type stacking, to be present at low temperature. To clarify the effect of stacking defects on CrCl 3 , we report magnetization measurements on samples of varying crystalline quality. At low applied magnetic field, some crystals predominantly show the T N = 14 K peak, but other crystals show hysteretic behavior and a magnetization enhancement at a slightly higher temperature (14 < T ≲ 17 K.) Samples with anomalous behavior exhibit a transition around ~2 T in isothermal magnetization-field data, evidence that M-type stacking defects are the source of these anomalies. Ground powder samples are especially likely to show strongly anomalous behavior. We suggest that the anomalous behavior arises from few-layer magnetic domains that form just above T N in an environment of mixed interlayer magnetic coupling strength. We argue that the influence of M-type stacking boundaries on sublattice magnetization is already observable in reported neutron scattering data, and may be responsible for an enhancement near 17 K in reported specific heat data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Modeling atomically mixed graded density impactors

Graded density impactors (GDIs) are multi-material composite impactors used in gas gun experiments to tailor the drive conditions imparted to a sample test material. Previous graded density impactors generally rely on thin, but discrete, layers of different materials. The thinner and the greater number of layers will result in smoother compression. Taken to the limit of very thin layers would be pure material 1 at one surface, such as the front surface of an impactor, smoothly transitioning at the atomic scale to pure material 2 on the back surface. Such an impactor can initially shock, then smoothly compresses a material during a dynamic experiment. This type of experiment can serve to explore a larger region of thermodynamic space than a single or even multi-shock experiments. An overview of how graded density impactors are made is reviewed and sample results are given. Additionally, a strategy for modeling these kinds of impactors is presented. The length scales of constituent mixing are given from the experimental build through electrochemical-deposition. Equation of state models for pure constituents and their subsequent mixtures are presented. It is demonstrated that the time scales for pressure and temperature equilibration, for atomically mixed GDIs, are short enough to be a justifiable closure for the resulting multiphase flow. Furthermore, we present simulation results of dynamic shock followed by a ramp compression, utilizing a silver/gold graded density impactor, onto a tantalum sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1983

Three Mars years - Viking Lander 1 imaging observations

The Mutch Memorial Station (Viking Lander 1) on Mars acquired imaging and meteorological data over a period of 2245 martian days (3.3 martian years). This article discusses the deposition and erosion of thin deposits (ten to hundreds of micrometers) of bright red dust associated with global dust storms, and the removal of centimeter amounts of material in selected areas during a dust storm late in the third winter. Atmospheric pressure data acquired during the period of intense erosion imply that baroclinic disturbances and strong diurnal solar tidal heating combined to produce strong winds. Erosion occurred principally in areas where soil cohesion was reduced by earlier surface sampler activities. Except for redistribution of thin layers of materials, the surface appears to be remarkably stable, perhaps because of cohension of the undisturbed surface material.

Arvidson, R. E.↗
DOE OSTI2020

Unraveling the Topological Phase of ZrTe 5 via Magnetoinfrared Spectroscopy

For materials near the phase boundary between weak and strong topological insulators (TIs), their band topology depends on the band alignment, with the inverted (normal) band corresponding to the strong (weak) TI phase. Here, taking the anisotropic transition-metal pentatelluride ZrTe 5 as an example, we show that the band inversion manifests itself as a second extremum (band gap) in the layer stacking direction, which can be probed experimentally via magnetoinfrared spectroscopy. Specifically, we find that the band anisotropy of ZrTe 5 features a slow dispersion in the layer stacking direction, along with an additional set of optical transitions from a band gap next to the Brillouin zone center. Furthermore, our work identifies ZrTe 5 as a strong TI at liquid helium temperature and provides a new perspective in determining band inversion in layered topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Fully Exploited Oxygen Redox Reaction by the Inter-Diffused Cations in Co-Free Li-Rich Materials for High Performance Li-Ion Batteries

To meet the growing demand for global electrical energy storage, high-energy-density electrode materials are required for Li-ion batteries. To overcome the limit of the theoretical energy density in conventional electrode materials based solely on the transition metal redox reaction, the oxygen redox reaction in electrode materials has become an essential component because it can further increase the energy density by providing additional available electrons. However, the increase in the contribution of the oxygen redox reaction in a material is still limited due to the lack of understanding its controlled parameters. Here, it is first proposed that Li-transition metals (TMs) inter-diffusion between the phases in Li-rich materials can be a key parameter for controlling the oxygen redox reaction in Li-rich materials. The resulting Li-rich materials can achieve fully exploited oxygen redox reaction and thereby can deliver the highest reversible capacity leading to the highest energy density, ≈1100 Wh kg -1 among Co-free Li-rich materials. The strategy of controlling Li/transition metals (TMs) inter-diffusion between the phases in Li-rich materials will provide feasible way for further achieving high-energy-density electrode materials via enhancing the oxygen redox reaction for high-performance Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Physics Discovery in Nanoplasmonic Systems via Autonomous Experiments in Scanning Transmission Electron Microscopy

Abstract Physics‐driven discovery in an autonomous experiment has emerged as a dream application of machine learning in physical sciences. Here, this work develops and experimentally implements a deep kernel learning (DKL) workflow combining the correlative prediction of the target functional response and its uncertainty from the structure, and physics‐based selection of acquisition function, which autonomously guides the navigation of the image space. Compared to classical Bayesian optimization (BO) methods, this approach allows to capture the complex spatial features present in the images of realistic materials, and dynamically learn structure–property relationships. In combination with the flexible scalarizer function that allows to ascribe the degree of physical interest to predicted spectra, this enables physical discovery in automated experiment. Here, this approach is illustrated for nanoplasmonic studies of nanoparticles and experimentally implemented in a truly autonomous fashion for bulk‐ and edge plasmon discovery in MnPS 3 , a lesser‐known beam‐sensitive layered 2D material. This approach is universal, can be directly used as‐is with any specimen, and is expected to be applicable to any probe‐based microscopic techniques including other STEM modalities, scanning probe microscopies, chemical, and optical imaging.

42 ENGINEERING↗
DOE OSTI2024

Three-dimensional dispersion in the type-II Dirac semimetals PtTe 2 and PdTe 2 revealed through circular dichroism in angle-resolved photoemission spectroscopy

PtTe 2 and PdTe 2 are among the first transition metal dichalcogenides that were predicted to host type-II Dirac fermions, exotic particles prohibited in free space. These materials are layered and air stable, which makes them top candidates for technological applications that take advantage of their anisotropic magnetotransport properties. Here, in this work, we provide a detailed characterization of the electronic structure of PtTe 2 and PdTe 2 using angle-resolved photoemission spectroscopy (ARPES) and density functional theory calculations, offering an alternative interpretation for one of the Dirac-like dispersions in these materials. Through the use of circularly polarized light, we report a different behavior of such dispersion in PdTe 2 compared to PtTe 2 , that we relate to a symmetry analysis of the dipole matrix element. Such analysis reveals a link between the observed circular dichroism and the different momentum-dependent terms in the dispersion of these two compounds, despite their close similarity in crystal structure. Additionally, our data show a clear difference in the circular dichroic signal for the type-II Dirac cones characteristic of these materials, compared to their topologically protected surface states. Our paper provides a useful reference for the ARPES characterization of other transition metal dichalcogenides with topological properties and illustrates the use of circular dichroism as a guide to identify the topological character and attributes of two otherwise equivalent band dispersions.

angle-resolved photoemission spectroscopy↗
DOE OSTI2025

Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials

Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune the electron correlation. These platforms rely on exfoliating vdW materials down to a single vdW layer and a few vdW layers. We calculate the intrinsic layer-dependent surface and exfoliation energies of typical vdW materials such as graphite, h-BN, black P, MX 2 (M = Mo or W; X = S, Se, or Te), MX (M = Ga or In; X = S, Se, or Te), Bi 2 Te 3 , and MnBi 2 Te 4 using density functional theory. For exchange-correlation functionals with explicit vdW interaction, a single vdW layer always has the smallest surface energy, giving a surface energy reduction when compared to that of thicker vdW layers. Furthermore, the magnitude of this surface energy reduction quickly decreases with an increase in the number of atomic layers inside the single vdW layer for different vdW materials. Such atomic-layer dependence in surface energy reduction helps explain the different effectiveness of exfoliation for different vdW materials down to a single vdW layer.

Anode materials↗
DOE OSTI2020

Berry curvature memory through electrically driven stacking transitions

In two-dimensional layered quantum materials, the interlayer stacking order determines both crystalline symmetry and quantum electronic properties such as Berry curvature, topology and electron correlation. Electrical stimuli can strongly influence quasi-particle interactions and the free energy landscape, thus making it possible to access hidden stacking orders with novel quantum properties and enabling dynamic engineering of these attributes. In this paper, we demonstrate electrically driven stacking transitions and a new type of nonvolatile memory based on Berry curvature in few-layer WTe 2 . The interplay of out-of-plane electric fields and electrostatic doping controls in-plane interlayer sliding and creates multiple polar and centrosymmetric stacking orders. In-situ nonlinear Hall transport reveals such stacking rearrangements result in a layer-parity-selective Berry curvature memory in momentum space, where the sign reversal of the Berry curvature only occurs in odd layer crystals. Our findings open an avenue towards exploring coupling between topology, electron correlations, and ferroelectricity in hidden stacking orders and demonstrate a new low energy cost, electrically-controlled topological memory in the atomically thin limit.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-Nickel Cathode Materials for High-Energy, Long-Life, Low-Cost Lithium-Ion Batteries (Final Report)

The overall goal of this project is to produce Li-ion cells, which deliver at least 600 Wh kg -1 at the cathode level with usable lifetimes of at least 1,000 cycles or 15 years of storage (calendar life). A secondary goal of this project is to minimize the use of cobalt in the cathode, with the ultimate goal of eliminating cobalt entirely. To develop such a cathode, the University of Texas at Austin (UT Austin) team extensively investigated the structural, physical, and chemical properties of layered oxide materials. A panel of dopant elements were surveyed with an emphasis on identifying those, which impart electrochemical and thermal stability. Of those tested, Al and Mg showed the greatest performance improvements while still being easily incorporated into the cathode through simple alterations of the precursor coprecipitation method. Other dopants, such as Ta, Nb, B, and F significantly improved cathode performance, yet their mode of incorporation required additional processing which negated their use under scaled-up conditions. From this work, a first-generation cathode LiNi 0.85 Mn 0.075 Co 0.05 Al 0.02 Mg 0.005 O 2 (NMCAM-85) was produced and an initial set of 2 Ah cells was fabricated by Tesla Inc. These cells delivered 650 Wh kg -1 and a cycle life of just over 700 cycles. Further improvements were garnered through careful study of electrolyte additives. A tailored, ethylene carbonate (EC)-free electrolyte was developed, which improved capacity retention from 60% to 82% after 500 cycles in model LiNi 0.9 Mn 0.05 Al 0.05 O 2 (NMA-90) full cells. This study identified the additives fluoroethylene carbonate (FEC) and lithium difluorophosphate (LiPO 2 F 2 ) as beneficial additives, which were included in the electrolyte for the end-of-project cells. The UT Austin team developed a high-Ni layered oxide cathode LiNi 0.85 Mn 0.1 Al 0.05 Mg 0.005 O 2 (NMAM-85) capable of meeting the project goals. This cathode was synthesized in kilogram quantities and delivered to Tesla for fabrication into 2 Ah pouch cells for DOE testing. These large-format cells achieved 630 Wh kg -1 at the cathode level under the designated testing parameters, meeting the project goal with a completely cobalt-free cathode. The large-format cells are currently undergoing cycle life and calendar life evaluation at Idaho National Lab.

25 ENERGY STORAGE↗
DOE OSTI2025

An epitaxial surface heterostructure anchoring approach for high-performance Ni-rich layered cathodes

Nickel-rich (Ni≥90%) layered oxides materials have emerged as a promising candidate for next-generation high-energy-density lithium-ion batteries (LIBs). However, their widespread application is hindered by structural fatigue and lattice oxygen loss. In this work, an epitaxial surface rock-salt nanolayer is successfully developed on the LiNi 0.9 Co 0.1 O 2 sub-surface via heteroatom anchoring utilizing high-valence element molybdenum modification. This in-situ formed conformal buffer phase with a thickness of 1.2nm effectively suppresses the continuous interphase side-reactions, and thus maintains the excellent structure integrity at high voltage. Furthermore, theoretical calculations indicate that the lattice oxygen reversibility in the anion framework of the optimized sample is obviously enhanced due to the higher content of O 2p states near the Fermi level than that of the pristine one. Meanwhile, the stronger Mo–O bond further reduces cell volume alteration, which improves the bulk structure stability of modified materials. Besides, the detailed charge compensation mechanism suggests that the average oxidation state of Ni is reduced, which induces more active Li + participating in the redox reactions, boosting the cell energy density. As a result, the uniquely designed cathode materials exhibit an extraordinary discharge capacity of 245.4 mAh g −1 at 0.1 C, remarkable rate performance of 169.3 mAh g −1 at 10 C at 4.5V, and a high capacity retention of 70.5% after 1000 cycles in full cells at a high cut-off voltage of 4.4V. Further, this strategy provides an valuable insight into constructing distinctive heterostructure on high-performance Ni-rich layered cathodes for LIBs.

25 ENERGY STORAGE↗
DOE OSTI2022

PemNet: A Transfer Learning-Based Modeling Approach of High-Temperature Polymer Electrolyte Membrane Electrochemical Systems

Widespread adoption of high-temperature electrochemical systems such as polymer electrolyte membrane fuel cells (HT-PEMFCs) requires models and computational tools for accurate optimization and guiding new materials for enhancing fuel cell performance and durability. Furthermore, while robust and better suited for extrapolation, knowledge-based modeling has limitations as it is time-consuming and requires information about the system that is not always available (e.g., material properties and interfacial behavior between different materials). Data-driven modeling, on the other hand, is easier to implement but often necessitates large datasets that could be difficult to obtain. In this contribution, knowledge-based modeling and data-driven modeling are combined by implementing a few-shot learning (FSL) approach. A knowledge-based model originally developed for a HT-PEMFCs was used to generate simulated data (887,735 points) and used to pretrain a neural network source model tuned via a genetic algorithm-based AutoML. Then, experimental datasets from HT-PEMFCs with different materials and operating conditions (~50 points each) were used to train six target models via FSL. Models for the unseen data reached high accuracies in all cases (rRMSE < 10%).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Absorbing boundary conditions in material point method adopting perfectly matched layer theory

This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work integrates the Perfectly Matched Layer (PML) theory into the implicit MPM framework. The proposed approach introduces absorbing particles surrounding the computational domain that efficiently absorb outgoing waves and reduce reflections, allowing for accurate modeling of wave propagation and its further impact on geotechnical slope stability analysis. The study also includes several benchmark tests to validate the effectiveness of the proposed method, such as several types of impulse loading and symmetric and asymmetric base shaking. The conducted numerical tests also demonstrate the ability to handle large deformation problems, including the failure of elasto-plastic soils under gravity and dynamic excitations. The findings extend the capability of MPM in simulating continuous analysis of earthquake-induced landslides, from shaking to failure.

58 GEOSCIENCES↗
DOE OSTI2020

Layered-spinel electrodes for lithium batteries

An electrode for a lithium-ion cell comprising a ‘layered-spinel’ composite oxide material is disclosed. The ‘layered-spinel’ can be a material of formula xLiMO2.(1−x)LiyM′zO4, wherein 0 < x < 1; LiMO2 is a lithium metal oxide having a layered structure in which M comprises one or more transition metals and optionally lithium, and has a combined average oxidation state of +3; and LiyM′zO4 is a lithium metal oxide having a spinel structure, 1≤y≤1.33, 1.66≤z≤2, and M′ comprises one or more transition metals, and has a combined average metal oxidation state in the range of about +3.5 to about +4.

25 ENERGY STORAGE↗
NASA NTRS2017

Sample Curation in Support of the OSIRIS-REx Asteroid Sample Return Mission

The OSIRIS-REx asteroid sample return mission launched to asteroid Bennu Sept. 8, 2016. The spacecraft will arrive at Bennu in late 2019, orbit and map the asteroid, and perform a touch and go (TAG) sampling maneuver in July 2020. After sample is stowed and confirmed the spacecraft will return to Earth, and the sample return capsule (SRC) will land in Utah in September 2023. Samples will be recovered from Utah [2] and then transported and stored in a new sample cleanroom at NASA Johnson Space Center in Houston [3]. The materials curated for the mission are described here. a) Materials Archive and Witness Plate Collection: The SRC and TAGSAM were built between March 2014 and Summer of 2015, and instruments (OTES,OVIRS, OLA, OCAMS, REXIS) were integrated from Summer 2015 until May 2016. A total of 395 items were received for the materials archive at NASA-JSC, with archiving finishing ~30 days after launch (with the final archived items being related to launch operations)[4]. The materials fall into several general categories including metals (stainless steel, aluminum, titanium alloys, brass and BeCu alloy), epoxies, paints, polymers, lubricants, non-volatile-residue samples (NVR), sapphire, and various miscellaneous materials. All through the ATLO process (from March 2015 until late August 2016) contamination knowledge witness plates (Si wafer and Al foil) were deployed in the various cleanrooms in Denver and KSC to provide an additional record of particle counts and volatiles that is archived for current and future scientific studies. These plates were deployed in roughly monthly increments with each unit containing 4 Si wafers and 4 Al foils. We archived 128 individual witness plates (64 Si wafers and 64 Al foils); one of each witness plate (Si and Al) was analyzed immediately by the science team after archiving, while the remaining 3 of each are archived indefinitely. Information about each material archived is stored in an extensive database at NASA-JSC, and key summary information for each will be presented in an online catalog. b) Bulk Asteroid sample: The Touch and Go Sampling Mechanism (TAGSAM) head will contain up to 1.5 kg of asteroid material. Upon return to Earth, the TAGSAM head with the sample canister will be subjected to a nitrogen purge and then opened in a nitrogen cabinet in Houston. Once the TAGSAM head is removed from the canister, it will be dis-assembled slowly and carefully under nitrogen until the sample can be removed for processing in a dedicated nitrogen glovebox. Bennu surface samples are expected to be sub-cm sized, based on thermal infrared and radar polarization ratio measurements [1]. The upper limit on material collected by the TAGSAM head is ~2 cm. Therefore, we will be prepared to handle, subdivide, and characterize materials of a wide grain size (from ~10 m to 2 cm), and for both organic (UV fluorescence) and inorganic (SEM, FTIR, optical) properties. Representative portions of the bulk sample will be prepared for JAXA (0.5 %; see also [5]) and Canadian Space Agency (4%), with the remaining divided between the science team (<25%) and archived for future studies (NASA) (>75%). c) Contact Pad samples: The base of the TAGSAM head contains 24 contact pads that are designed to trap the upper surface layer of material and thus offer an opportunity to study asteroid samples that have resided at the very top surface of the regolith. Asteroid material is trapped on the pads in spring steel Velcro hooks, and material will have to be removed from these pads by curation specialists in the lab. d) Hardware: Some canister and SRC hardware items will contain information that will be important to understanding the collected samples, including the canister gas filter, temperature strips, flight witness plates, and the TAGSAM and canister parts that might have adhering dust grains. Some challenges remaining for both bulk sample and contact pad samples include: i) working with intermediate size range (200 to 500 micron) samples - a size range NASA has not previously worked in such detail; ii) techniques for removal of contact pad material from the spring steel hooks, iii) static electrical effects of dust sized particles during sample handling and curation is likely to be significant, and iv) the TAGSAM head and associated canister hardware will undoubtedly be coated with fine adhering dust grains from Bennu. In the case of collection of a large bulk sample mass, the adhering dust grains may be of lower priority. If a small sample mass is returned, the adhering dust may attain a higher priority, so recovery of adhering dust grains is an additional challenge to consider. In the year leading up to sample return we plan a variety of sample handling rehearsals that will enables the curation team to be prepared for many new aspects posed by this sample suite.

Righter, Kevin↗
NASA NTRS1980

The surface of Io - Geologic units, morphology, and tectonics

The geologic units, morphology and tectonics evident on a preliminary geological map obtained from best-resolution Voyager 1 images and a preliminary pictorial map of the surface of Io are discussed. Nine volcanic units are identified on the surface which are composed of mountain materials, intervent, layered and eroded layered plains, and wall and floor, pit crater flow, shield crater flow, fissure flow and crater cone units associated with volcanic vents, along with seven types of structural features. The cumulative volcanic crater size distribution of 170 Ionian vents with craters greater than 14 km is similar to that of impact craters on other solar system bodies, with a surplus of small craters and a preponderance of volcanic vents in the Io equatorial zone. The observed surface morphologies provide evidence for a mixture of silicates and sulfur as the dominant surface material. Lineaments and grabens are also apparent on the surface, in a common planetary grid pattern.

Schaber, G. G.↗
DOE OSTI2024

A Pyrrole Modified 3,4‐Propylenedioxythiophene Conjugated Polymer as Hole Transport Layer for Efficient and Stable Perovskite Solar Cells

Despite the outstanding electric properties and cost-effectiveness of poly(3,4-ethylenedioxythiophene) (PEDOT) and its derivatives, their performance as hole transport layer (HTL) materials in conventional perovskite solar cells (PSCs) has lagged behind that of widely used spirobifluorene-based molecules or poly(triaryl amine). This gap is mainly from their poor solubility and energy alignment mismatch. In this work, the design and synthesis of a pyrrole-modified HTL (PPr) based on 3,4-propylenedioxythiophene (ProDOT) are presented for efficient and stable PSCs. As a result of the superior defects passivation ability, excellent contact with perovskite, enhanced hole extraction, and high hydrophobicity, the unencapsulated PPr-based PSCs showed the peak PCE of 21.49% and outstanding moisture stability (over 4000 h). This work highlights the potential application of ProDOT-based materials as HTL for PSCs and underscores the importance of the rational design of PEDOT and its derivatives.

14 SOLAR ENERGY↗