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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes

Abstract Controlling the properties of heavy element complexes, such as those containing berkelium, is challenging because relativistic effects, spin-orbit and ligand-field splitting, and complex metal-ligand bonding, all dictate the final electronic states of the molecules. While the first two of these are currently beyond experimental control, covalent M‒L interactions could theoretically be boosted through the employment of chelators with large polarizabilities that substantially shift the electron density in the molecules. This theory is tested by ligating Bk III with 4’-(4-nitrophenyl)-2,2’:6’,2”-terpyridine (terpy*), a ligand with a large dipole. The resultant complex, Bk(terpy*)(NO 3 ) 3 (H 2 O)·THF, is benchmarked with its closest electrochemical analog, Ce(terpy*)(NO 3 ) 3 (H 2 O)·THF. Here, we show that enhanced Bk‒N interactions with terpy* are observed as predicted. Unexpectedly, induced polarization by terpy* also creates a plane in the molecules wherein the M‒L bonds trans to terpy* are shorter than anticipated. Moreover, these molecules are highly anisotropic and rhombic EPR spectra for the Ce III complex are reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Anharmonic Cation–Anion Coupling Dynamics Assisted Lithium‐Ion Diffusion in Sulfide Solid Electrolytes

Abstract Sulfide‐based lithium superionic conductors often show higher Li‐ion conductivity than other types of electrolyte materials. This work unveils a unique Li‐ion conductive behavior in these materials through the perspective of anharmonic coupling assisted Li‐ion diffusion. Li hopping events can happen simultaneously with various types of lattice dynamics, while only a statistically important synchronization of motions may indicate coupling. This method enables a direct evaluation of the coupling strength between these motions, which more fundamentally decides if a specific type of lattice motion is really anharmonically coupled to the Li hopping event and whether the coupling can facilitate the Li diffusion. By a new ab initio computational approach, this work unveils a unique phenomenon in prototype sulfide electrolytes in comparison with typical halide ones, that Li‐ion conduction can be boosted by the anharmonic coupling of low‐frequency Li phonon modes with high‐frequency anion stretching or flexing phonon modes, rather than the low‐frequency rotational modes. The coupling pushes Li ions toward the diffusion channels for reduced diffusion barriers. The result from the lower temperature range (≈0–300 K) of simulation can also be more relevant to the application of solid‐state batteries.

Chemistry↗
DOE OSTI2022

Superatomic chemistry

Superatoms are atomic clusters with tailored size and composition that mimic the chemistry of atoms in the periodic table. However, unlike the atoms whose chemistry is governed by their valence electron orbitals, the chemistry of superatoms is governed by their highest occupied molecular orbitals. In addition, due to their large size and non-spherical geometry, superatoms can promote unusual reactions and serve as the building blocks of cluster assembled materials with properties very different from conventional materials. This perspective highlights the unique role of superatoms in chemical and material sciences by focusing on superhalogens, which not only possess electron affinities larger than those of halogens but also can be stable when multiply charged. We discuss how these unique features of superhalogens enable noble gas atoms like argon to form chemical bonds at room temperature and zinc to exhibit an oxidation state of +3. Here, the advantages of using superhalogens in the synthesis of water-resistant materials for solar cells, halogen-free electrolytes for solid-state batteries, and multiferroic materials are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Laser-driven plasma sources of intense, ultrafast, and coherent radiation

High-power lasers can deliver extreme light intensities, but avoiding damage in optical components requires large beam sizes, hindering further advances. The use of plasma as a medium for generating and manipulating light avoids the damage thresholds of solid materials and can support extraordinarily bright radiation. In this work, we discuss here how parametric plasma amplification and relativistic high-order harmonic generation offer paths to the development of light sources with peak powers beyond the capabilities of solid-state optics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Spatial BCS-BEC crossover in superconducting $\textit{p–n}$ junctions

Here, we present a theory of superconducting $\textit{p–n}$ junctions. To this end, we consider a two band model of doped bulk semiconductors with attractive interactions between the charge carriers and derive the superconducting order parameter, the quasiparticle density of states, and the chemical potential as a function of the semiconductor gap $Δ_0$ and the doping level ε. We verify previous results for the quantum phase diagram for a system with constant density of states in the conduction and valence band, which show BCS-superconductor to Bose-Einstein-condensation (BEC) and BEC-to-insulator transitions as a function of doping level and the size of the band gap. Then, we extend this formalism to a density of states which is more realistic for 3D systems and derive the corresponding quantum phase diagram, where we find that a BEC phase can only exist for small band gaps $Δ_0 < Δ ^{\ast}_0$. For larger band gaps, we find rather a direct transition from an insulator to a BCS phase. Next, we apply this theory to study the properties of superconducting $\textit{p–n}$ junctions. We derive the spatial variation of the superconducting order parameter along the $\textit{p–n}$ junction. As the potential difference across the junction leads to energy band bending, we find a spatial crossover between a BCS and BEC condensate, as the density of charge carriers changes across the $\textit{p–n}$ junction. For the two-dimensional system, we find two possible regimes, when the bulk is in a BCS phase, a BCS-BEC-BCS junction with a single BEC layer in the space charge region, and a BCS-BEC-I-BEC-BCS junction with two layers of BEC condensates separated by an insulating layer. In three dimensions we find that there can also be a conventional BCS-I-BCS junction for semiconductors with band gaps exceeding $Δ^{\ast}_0$. Thus, we find that there can be BEC layers in the well controlled setting of doped semiconductors, where the doping level can be varied to change and control the thickness of BEC and insulator layers, making Bose-Einstein condensates thereby possibly accessible to experimental transport and optical studies in solid-state materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Local Structure of Glassy Lithium Phosphorus Oxynitride Thin Films: A Combined Experimental and Ab Initio Approach

Lithium phosphorus oxynitride (LiPON) is an amorphous solid–state lithium ion conductor displaying exemplary cyclability against lithium metal anodes. There is no definitive explanation for this stability due to the limited understanding of the structure of LiPON. Herein, we provide a structural model of RF–sputtered LiPON. Information about the short–range structure results from 1D and 2D solid–state NMR experiments. These results are compared with first principles chemical shielding calculations of Li–P–O/N crystals and ab initio molecular dynamics–generated amorphous LiPON models to unequivocally identify the glassy structure as primarily isolated phosphate monomers with N incorporated in both apical and as bridging sites in phosphate dimers. Structural results suggest LiPON's stability is a result of its glassy character. In conclusion, free–standing LiPON films are produced that exhibit a high degree of flexibility, highlighting the unique mechanical properties of glassy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ethane and methane at high pressures: Structure and stability

We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). Finally, we have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Jupiter System Data Analysis Program: Mechanisms, Manifestation, and Implications of Cryomagmatism on Europa

The objectives of the work completed under NASA Grant NAG5-8898 were (i) to document and characterize the low-albedo diffuse surfaces associated with triple bands and lenticulae, (ii) to determine their mechanisms of formation, and (iii) to assess the implications of these features for the resurfacing (in space and time) of the Europa and the nature of the Europan interior. The approach involved a combination of processing and analysis of Solid State Imaging data returned by the Galileo spacecraft during the primary and extended mission phases, together with numerical modeling of the physical processes interpreted to the observed features. We have modeled the formation of Europan triple explosive venting of cryoclastic material from bands and lenticulae halos by two processes: (i) a liquid layer in the Europan interior, and (ii) lag deposit formation by the thermal influence of subsurface cryomagmatic intrusions. We favor the latter hypothesis for explaining these features, and further suggest that a liquid water or brine intrusion is required to provide sufficient lateral heating of surface ice to explain the 25 km size of the largest features. (Solid ice diapirs, even under the most favorable conditions, become thermally exhausted before they heat significant lateral distances). We argue that water circulating in open fractures, or repeated cryomagmatic 'diking' events would provide sufficient thermal input to produce the observed features. Thus our work argues for the existence of a liquid beneath Europa's surface. Our results might most easily be explained by the presence of a continuous liquid layer (the putative Europan ocean); this would concur with the findings of the Galileo magnetometer team. However, we cannot rule out the possibility that discrete liquid pockets provide injections of fluid closer to the surface.

Fagents, Sarah A.↗
DOE OSTI2024

Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale computational resources present a significant bottleneck. Furthermore, examples of large-scale computational discovery carried through experimental validation remain scarce, especially for materials with product applicability. In this paper, we demonstrate how this vision became reality by first combining state-of-the-art artificial intelligence (AI) models and traditional physics-based models on cloud high performance computing (HPC) resources to quickly navigate through more than 32 million candidates and predict around half a million potentially stable materials. Focusing on solid-state electrolytes for battery applications, our discovery pipeline further identified 18 promising candidates with new compositions and rediscovered a decade’s worth of collective knowledge in the field as a byproduct. By employing around one thousand virtual machines in the cloud, this process took less than 80 hours. We then synthesized and experimentally characterized the structures and conductivities of our top candidates, the Na x Li 3-x YCl 6 (0.5 ≤ x ≤ 2.5) series, demonstrating the potential of these compounds to serve as solid electrolytes. Additional candidate materials are currently under experimental investigation that could offer more examples of the computational discovery of new phases of Li- and Na-conducting solid electrolytes. We believe this unprecedented approach of synergistically integrating AI models and cloud HPC not only accelerates materials discovery but also showcases the potency of AI-guided experimentation in unlocking transformative scientific breakthroughs with real-world applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Designing carbon wetting layers with inorganic salts as additives for enhanced adhesion and molten sodium wettability in electrochemical application

ß” alumina solid-state electrolyte (BASE) is considered one of the most promising materials for sodium batteries due to its high ionic conductivity and exceptional stability with molten sodium. However, at lower operating temperatures, the poor physical contact at the liquid-solid interface between molten sodium and BASE results in high interfacial resistance. In this study, we explore the optimization of carbon wetting layers with various salt additives to enhance adhesion and improve molten sodium wettability. Using a spray-coating method, carbon layers incorporating sodium hexametaphosphate (Na6(PO3)6, SHMP) as an additive demonstrate superior adhesion, mechanical stability, and enhanced wettability with molten sodium. Scanning Electron Microscopy (SEM) analysis reveals that SHMP preserves the porous carbon network required for efficient sodium transport while minimizing structural defects such as cracks and voids. Electrochemical testing using Na symmetric cells confirms that SHMP-modified layers significantly reduce interfacial resistance and overpotential, outperforming No salts counterparts. These findings highlight that the strategic incorporation of suitable additives, such as SHMP, in the design of microscale carbon layers could significantly enhance the performance of molten sodium batteries at lower operating temperatures.

Han, Henry H.↗
DOE OSTI2019

Interfacial-Redox-Induced Tuning of Superconductivity in YBa 2 Cu 3 O 7-δ

Solid-state ionic approaches for modifying ion distributions in getter/oxide heterostructures offer exciting potentials to control material properties. Here, we report a simple, scalable approach allowing for manipulation of the superconducting transition in optimally doped YBa 2 Cu 3 O 7-δ (YBCO) films via a chemically driven ionic migration mechanism. Using a thin Gd capping layer of up to 20 nm deposited onto 100 nm thick epitaxial YBCO films, oxygen is found to leach from deep within the YBCO. Progressive reduction of the superconducting transition is observed, with complete suppression possible for a sufficiently thick Gd layer. These effects arise from the combined impact of redox-driven electron doping and modification of the YBCO microstructure due to oxygen migration and depletion. Finaly, this work demonstrates an effective step toward total ionic tuning of superconductivity in oxides, an interface-induced effect that goes well into the quasi-bulk regime, opening-up possibilities for electric field manipulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Observation of the axion quasiparticle in 2D MnBi 2 Te 4

The axion is a hypothetical fundamental particle that is conjectured to correspond to the coherent oscillation of the θ field in quantum chromodynamics. Its existence would solve multiple fundamental questions, including the strong CP problem of quantum chromodynamics and dark matter, but the axion has never been detected. Electrodynamics of condensed-matter systems can also give rise to a similar θ, so far studied as a static, quantized value to characterize the topology of materials. Coherent oscillation of θ in condensed matter has been proposed to lead to physics directly analogous to the high-energy axion particle—the dynamical axion quasiparticle (DAQ). Here we report the observation of the DAQ in MnBi 2 Te 4 . By combining a two-dimensional electronic device with ultrafast pump–probe optics, we observe a coherent oscillation of θ at about 44 gigahertz, which is uniquely induced by its out-of-phase antiferromagnetic magnon. This represents direct evidence for the presence of the DAQ, which in two-dimensional MnBi 2 Te 4 is found to arise from the magnon-induced coherent modulation of the Berry curvature. The DAQ also has implications in light–matter interaction and coherent antiferromagnetic spintronics, as it might lead to axion polaritons and electric control of ultrafast spin polarization. Finally, the DAQ could be used to detect axion particles. We estimate the detection frequency range and sensitivity in the millielectronvolt regime, which has so far been poorly explored.

topological matter↗
DOE OSTI2023

Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors

By considering only one electronic state per molecule, charge transport models of molecular solids neglect intramolecular charge transfer. This approximation excludes materials with quasi-degenerate spatially separated frontier orbitals, such as non-fullerene acceptors (NFAs) and symmetric thermally activated delayed fluorescence emitters. By analyzing the electronic structure of room-temperature molecular conformers of a prototypical NFA, ITIC-4F, we conclude that the electron is localized on one of the two acceptor blocks with the mean intramolecular transfer integral of 120 meV, which is comparable with intermolecular couplings. Therefore, the minimal basis for acceptor–donor–acceptor (A–D–A) molecules consists of two molecular orbitals localized on the acceptor blocks. This basis is robust even with respect to geometry distortions in an amorphous solid, in contrast to the basis of two lowest unoccupied canonical molecular orbitals withstanding only thermal fluctuations in a crystal. The charge carrier mobility can be underestimated by a factor of two when using single site approximation for A–D–A molecules in their typical crystalline packings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Shock Hugoniot measurements of single-crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) compressed to 83 GPa

We present laser-driven shock Hugoniot measurements of single-crystal (SC) 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) between 15 and 83 GPa, spanning pressures below and well above the Chapman–Jouguet pressure of ~28 GPa for TATB formulations (TATB grains mixed with plastic binders at 5–10 wt. %). The new SC data are generally ~3% more compressible than previously published data on neat and formulated TATB measured in gas-gun and explosive-driven experiments. An exception is at compressions in the density of ~1.5 (~30–40 GPa), where our new SC data exhibit significantly lower pressures than previous results on overdriven TATB formulations, suggesting that our SC samples remain largely unreacted below 35 GPa over the short nanosecond-time scales inherent to our laser-driven experiments. We report these novel equation-of-state measurements are a critical step toward understanding TATB in its most fundamental form and improving predictive modeling of TATB-based explosives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

NaGaS 2 - an Elusive Layered Compound with Dynamic Water Absorption and Wide-Ranging Ion Exchange Properties

Most ternary sulfides belonging to the MGaS 2 structure-type have been known for many years and are well-characterized. Surprisingly, there have been no reports of the NaGaS 2 composition, which contains Na, a monovalent cation slightly larger in size than Li, found in LiGaS 2 , a compound known for its non-linear optical properties. Herein we demonstrate for the first time that the unique reversible water absorption in NaGaS 2 has resulted in its absence from the literature due to the difficulties that one encounters when characterizing this compound by SC XRD. The layered structure of this compound coupled with uniquely easy migration of water molecules between the layers allows for ion exchange with 3d and 5f metal cations. We established that some cations, e.g. Ni 2+ , facilitate exfoliation of the layers, providing a facile synthetic route to a new class of 2D chalcogenide materials and, in addition, demonstrating that NaGaS 2 can readily uptake uranyl species from aqueous solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On phosphorus chemical shift anisotropy in metal (IV) phosphates and phosphonates: A 31 P NMR experimental study

The phosphorus chemical shift anisotropies, 31 PΔcs, and asymmetry parameters η were measured by the 31 P{ 1 H} NMR experiments in static and low-frequency spinning samples of the zirconium phosphates and phosphonates and also in the mixed Zr (IV)/Sn (IV) phosphate/phosphonate material. The data obtained have shown a 111 connectivity in the HPO 4 and PO 3 groups, which does not change at modification and intercalation of the materials. The 31 PΔcs values of the phosphonate groups (43–49 ppm) significantly surpass the values characterizing the HPO 4 groups (23–37 ppm). The 31 P Δcs values obtained for the metal (IV) phosphates were discussed in terms of P-O distances. Finally, the 31 P chemical shift anisotropy parameters can help at elucidation of local structures in phosphate and phosphonate materials.

1H MAS NMR↗
DOE OSTI2020

Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN 2 :ZnO system

We present a new solid-state material phase which is a disordered solid solution but offers many ordered line-compound features. The emergent physical phenomena are rooted in the perfect short-range order which conserves the local octet rule. We model the dual-sublattice-mixed semiconductor alloy (ZnSnN 2 ) 1-x (ZnO) 2x using first-principles calculations, Monte-Carlo simulations with a model Hamiltonian, and an extension of the regular solution model by incorporating short-range order. We demonstrate that this unique solid solution, occurring at a “magic” composition, can provide an electronically pristine character without disorder-induced charge localization and, therefore, a superior carrier transport similar to ordered phases. Interestingly, this phase shows singularities that are absent in the conventional solid-solution models, such as the regular solution and band-gap bowing model. Thermodynamically, this alloy phase has a sharply reduced enthalpy at its composition (like a line compound), but it still requires the entropy from long-range disorder to be stabilized at experimentally accessible temperatures.

36 MATERIALS SCIENCE↗