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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spontaneous Gap Opening and Potential Excitonic States in an Ideal Dirac Semimetal Ta 2 Pd 3 Te 5

The opening of an energy gap in the electronic structure generally indicates the presence of interactions. In materials with low carrier density and short screening length, long-range Coulomb interaction favors the spontaneous formation of electron-hole pairs, so called excitons, opening an excitonic gap at the Fermi level. Excitonic materials host unique phenomena associated with pair excitations. However, there is still no generally recognized single-crystal material with excitonic order, which is, therefore, awaited in condensed matter physics. Here, we show that excitonic states may exist in the quasi-one-dimensional material Ta 2 Pd 3 Te 5 , which has an almost ideal Dirac-like band structure, with the Dirac point located exactly at the Fermi level. We find that an energy gap appears at 350 K, and it grows with decreasing temperature. The spontaneous gap opening is absent in a similar material Ta 2 Ni 3 Te 5 . Intriguingly, the gap is destroyed by the potassium deposition on the crystal, likely due to extra-doped carriers. Furthermore, we observe a pair of in-gap flat bands, which is an analog of the impurity states in a superconducting gap. All these observations can be properly explained by an excitonic order, providing Ta 2 Pd 3 Te 5 as a new and promising candidate realizing excitonic states. Published by the American Physical Society 2024

Zhang, Peng (ORCID:0000000225634670)↗
DOE OSTI2021

Cosmic antihelium-3 nuclei sensitivity of the GAPS experiment

The General Antiparticle Spectrometer (GAPS) is an Antarctic balloon experiment designed for low-energy (0.1-0.3 GeV/n) cosmic antinuclei as signatures of dark matter annihilation or decay. GAPS is optimized to detect low-energy antideuterons, as well as to provide unprecedented sensitivity to low-energy antiprotons and antihelium nuclei. The novel GAPS antiparticle detection technique, based on the formation, decay, and annihilation of exotic atoms, provides greater identification power for these low-energy antinuclei than previous magnetic spectrometer experiments. This work reports the sensitivity of GAPS to detect antihelium-3 nuclei, based on full instrument simulation, event reconstruction, and realistic atmospheric influence simulations. The report of antihelium nuclei candidate events by AMS-02 has generated considerable interest in antihelium nuclei as probes of dark matter and other beyond the Standard Model theories. GAPS is in a unique position to detect or set upper limits on the cosmic antihelium nuclei flux in an energy range that is essentially free of astrophysical background. In three 35-day long-duration balloon flights, GAPS will be sensitive to an antihelium flux on the level of $1.3^{+4.5}_{-1.2} $ ∙ 10 -6 m -2 sr -1 s -1 (GeV/n) -1 (95% confidence level) in the energy range of 0.11-0.3 GeV/n, opening a new window on rare cosmic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Development of thin-gap GEM- μ RWELL hybrid detectors

Micro Pattern Gaseous Detectors (MPGDs) are used for tracking in High Energy Physics and Nuclear Physics because of their large area, excellent spatial resolution capabilities and low cost. However, for high energy charged particles impacting at a large angle with respect to the axis perpendicular to detector plane, the spatial resolution degrades significantly because of the long trail of ionization charges produced in clusters all along the track in the drift region of the detector. The long ionization charge trail results in registering hits from large number of strips in the readout plane which makes it challenging to precisely reconstruct the particle’s position using simple center of gravity algorithm. As a result, the larger the drift gap, the more severe the deterioration of spatial resolution for inclined tracks. For the same reason, the position resolution is also severely degraded in a large magnetic field, where the Lorentz E x B effect causes the ionization charges to follow a curved and longer path in the detector gas volume. In this paper, we report on the development of thin-gap MPGDs as a way to maintain excellent spatial resolution capabilities of MPGD detectors over a wide angular range of incoming particles. In a thin-gap MPGD, the thickness of the gas volume in the drift region is reduced from typically 3 mm to 1 mm or less. We present preliminary test beam results demonstrating the improvement in spatial resolution from 400 m with a standard 3 mm gap μ RWELL prototype to ~140 μ m with a double amplification GEM- μ RWELL thin-gap hybrid detector. Here, we also discuss the impact of a thin-gap drift volume on other aspects of the performance of MPGD technologies such as the efficiency and detector stability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Enhanced power density in zero-vacuum-gap thermophotovoltaic devices

Thermophotovoltaic (TPV) devices, which convert infrared thermal radiation from a hot emitter into electricity, hold great promise for applications in energy storage and waste heat recovery. While recent advancements have developed TPV devices with high efficiency, much less attention has been focused on improving the power density. Current TPV methods face challenges in significantly boosting the power density using emitters at very high temperatures (>2000 °C) or using complex, costly architectures such as near-field TPV. Here, we present the first experimental demonstration of a novel far-field TPV concept called “zero-vacuum-gap TPV” that eliminates the vacuum or gas-filled gap in conventional designs. By incorporating a high-index, infrared-transparent, and thermally insulating fused quartz spacer, we achieved a two-fold increase in power density compared to the far-field counterpart under identical conditions. Notably, in our experiment, the zero-vacuum-gap far-field design transforms a less-optimized, low-power-density far-field device into one with one of the highest power densities reported at moderate temperatures (700–1100 °C). Moreover, our measurements using a graphite emitter surpass the blackbody limit for gap-integrated far-field devices and match the performance of near-field TPV devices with an ultrathin 200-nm gap. Our findings suggest that zero-vacuum-gap TPV offers potential for cost-effective, scalable manufacturing using current technologies. Additionally, our modelling predicts that further power enhancements over one order of magnitude are possible with other spacer materials.

14 SOLAR ENERGY↗
DOE OSTI2022

Magic Gap Ratio for Optimally Robust Fermionic Condensation and Its Implications for High- $T_c$ Superconductivity

Bardeen-Schrieffer-Cooper (BCS) and Bose-Einstein condensation (BEC) occur at opposite limits of a continuum of pairing interaction strength between fermions. A crossover between these limits is readily observed in a cold atomic Fermi gas. Whether it occurs in other systems such as the high temperature superconducting cuprates has remained an open question. We uncover here unambiguous evidence for a BCS-BEC crossover in the cuprates by identifying a universal magic gap ratio 2Δ/k B T c ≈ 6.5 (where Δ is the pairing gap and T c is the transition temperature) at which paired fermion condensates become optimally robust. At this gap ratio, corresponding to the unitary point in a cold atomic Fermi gas, the measured condensate fraction N0 and the height of the jump δγ(T c ) in the coefficient γ of the fermionic specific heat at T c are strongly peaked. In the cuprates, δγ(T c ) is peaked at this gap ratio when Δ corresponds to the antinodal spectroscopic gap, thus reinforcing its interpretation as the pairing gap. We find the peak in δγ(T c ) also to coincide with a normal state maximum in γ, which is indicative of a pairing fluctuation pseudogap above T c .

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

Filling the Gaps: A Bayesian Mixture Model for Imputing Missing Soil Water Content Data

ABSTRACT Soil water content (SWC) data are central to evaluating how soil moisture varies over time and space and influences critical plant and ecosystem functions, especially in water‐limited drylands. However, sensors that record SWC at high frequencies often malfunction, leading to incomplete timeseries and limiting our understanding of dryland ecosystem dynamics. We developed an analytical approach to impute missing SWC data, which we tested at six eddy flux tower sites along an elevation gradient in the southwestern United States. We impute missing data as a mixture of linearly interpolated SWC between the observed endpoints of a missing data gap and SWC simulated by an ecosystem water balance model (SOILWAT2). Within a Bayesian framework, we allowed the relative utility (mixture weight) of each component (linearly interpolated vs. SOILWAT2) to vary by depth, site and gap characteristics. We explored “fixed” weights versus “dynamic” weights that vary as a function of cumulative precipitation, average temperature, and time since the start of the gap. Both models estimated missing SWC data well ( R 2 = 0.70–0.88 vs. 0.75–0.91 for fixed vs. dynamic weights, respectively), but the utility of linearly interpolated versus SOILWAT2 values depended on site and depth. SOILWAT2 was more useful for more arid sites, shallower depths, longer and warmer gaps and gaps that received greater precipitation. Overall, the mixture model reliably gap‐fills SWC, while lending insight into processes governing SWC dynamics. This approach to impute missing data could be adapted to accommodate more than two mixture components and other types of environmental timeseries.

Ogle, Kiona [School of Informatics, Computing, and↗
DOE OSTI2023

Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S 1– x Se x ) 3

Recently, bournonite (CuPbSbS 3 ) has been identified as a potential ferroelectric photovoltaic (PV) material with a 1.3 eV band gap, which falls in an appropriate range for single junction PV devices. Progress in applying bournonite has yielded several studies reporting successful thin-film processing, the most recent of which demonstrated a 2.65% power conversion efficiency for a bournonite-based PV device. In an effort to explore bournonite band gap engineering for PV and other prospective applications (e.g., thermoelectric, spintronic), we here consider the solid-state synthesis of selenium-alloyed bournonite, CuPbSb(S 1-x Se x ) 3 , across the full range of x (0.0 ≤ x ≤ 1.0), and report phase purity for 0.0 ≤ x ≤ 0.5. We characterize the crystal structure and band gap of the samples using X-ray diffraction and diffuse reflectance spectroscopy, determining a band gap decrease for single-phase samples from 1.25 eV at x = 0.0 to 1.06 eV at x = 0.5. Formation energies determined using dispersion corrected hybrid density functional theory (DFT) support experimental findings and are consistent with the stability (instability) of the x = 0.5 (x = 1.0) structure relative to starting materials. The computed band structures show a decreasing trend in the band gap with increasing x, again consistent with experiment, with the states at the conduction (valence) band minima (maxima) being principally derived from Pb (S/Se) states. Spin texture analysis and detailed comparison of spin splitting parameters show that Se-alloying modifies the band gap while maintaining Rashba spin splitting character within the electronic structure. Rashba splitting is most pronounced for the conduction band minimum along the Γ-X path in the Brillouin zone. Energy separation between spin states is maintained at ΔE~0.2 eV for the various Se contents, with σz as the spin direction. Furthermore, a smaller spin splitting occurs along Γ-Z (decreasing value with increasing x), with σ x as the spin direction.

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

Design optimization of gap distance for the capillary limitation of a heat pipe with annular-type wick structure

In this study, an experimental investigation was conducted on the rising height and contact angle of fluid in an annular wick-type heat pipe. The annular wick-type heat pipe was characterized by a small gap between the wick structure and tube wall, which compensated for the pressure drop along the porous media and created additional capillary force. To describe and model the advantage of this gap, the rising of a wetting liquid in the gap between a vertical solid plate and a mesh (with a small angle between them) was experimentally measured and analyzed. An additional experiment was performed to investigate the effect of curvature on the capillary rise using tubes and meshes of varying radii. Resultantly, we confirmed that the linear combination of the contact angles of the solid plate and mesh could be applied to calculate the rising height from the Laplace–Young equation. Furthermore, the effect of curvature on the rising height of the liquid was negligible. These results were extended to the investigation of finding the optimal gap distance for the annular wick-type heat pipe by referring to previous studies. We observed that a gap distance of 1.27 mm provided the largest permeability (K) over the effective pore radius (r eff ) value for a heat pipe with ethanol, which in turn resulted in the highest capillary limitation. For a sodium heat pipe, a gap distance of 0.84 mm resulted in the highest capillary limitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Role of effective mass and long-range interactions in the band-gap renormalization of photoexcited semiconductors

Understanding how to control changes in the electronic structure and related dynamical renormalizations by external driving fields is the key for understanding ultrafast spectroscopy and applications in electronics. Here, we focus on the band gap's modulation by external electric fields and uncover the effect of band dispersion on the gap renormalization. We employ the Green's function formalism using the real-time Dyson expansion to account for dynamical correlations induced by photodoping. The many-body formalism captures the dynamics of systems with long-range interactions, carrier mobility, and variable electron and hole effective mass. We also demonstrate that mean-field simulations based on the Hartree-Fock Hamiltonian, which lacks dynamical correlations, yields a qualitatively incorrect picture of band-gap renormalization. We find the trend that increasing effective mass, thus decreasing mobility, leads to as much as a 6% enhancement in band-gap renormalization. Further, the renormalization is strongly dependent on the degree of photodoping. As the screening induced by free electrons and holes effectively reduces any long-range and interband interactions for highly excited systems, we show that there is a specific turnover point with a minimal band gap. Here, we further demonstrate that the optical gap renormalization follows the same trend though its magnitude is altered by the Moss-Burstein effect.

Approximation methods for many-body systems↗
DOE OSTI2024

Topological phase transition without single particle gap closing in strongly correlated systems

Here, in this study, we show two models where changing topology does not necessarily close the bulk insulating charge gap as demanded in the standard noninteracting picture. From extensive determinantal and dynamical cluster quantum Monte Carlo simulations of the half-filled and quarter-filled Kane-Mele-Hubbard model, we show that, for sufficiently strong interactions at either half- or quarter-filling, a transition between topological and trivial insulators occurs without the closing of a charge gap. To shed light on this behavior, we illustrate that an exactly solvable model reveals that while the single-particle gap remains, the many-body gap does, in fact, close. These two gaps are the same in the noninteracting system but depart from each other as the interaction turns on. We purport that for interacting systems, the proper probe of topological phase transitions is the closing of the many-body rather than the single-particle gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Band-gap reduction and band alignments of dilute bismide III–V alloys

Adding a few atomic percent of Bi to III–V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting Δ SO at the top of the valence band (Γ 8⁢𝑣 −Γ 7⁢𝑣 ) and a large reduction in the band gap, creating unique opportunities in semiconductor device applications. Quantifying these changes is key to the design and simulation of electronic and optoelectronic devices. Using hybrid functional calculations, we predict the band gap of III–Vs (III = Al, Ga, In and V = As, Sb) with low concentrations of Bi (3.125% and 6.25%), the effects of adding Bi on the valence- and conduction-band edges, and the band offset between these dilute alloys and their III–V parent compounds. As expected, adding Bi raises the valence-band maximum (VBM). However, contrary to previous assumptions, the conduction-band minimum (CBM) is also significantly lowered, and both effects contribute to the sizable band-gap reduction. Changes in band gap and Δ SO are notably larger in the arsenides than in the antimonides. In conclusion, we also predict cases of band-gap inversion (Γ 6⁢𝑐 below Γ 8⁢𝑣 ), and Δ SO larger than the band gap, which are key parameters for designing topological materials and for minimizing losses due to Auger recombination in infrared lasers.

Saboor, Abdul [Univ. of Delaware, Newark, DE (Unit↗
DOE OSTI2021

Spectroscopic study of the coupling effect between the two gaps of magnesium diboride on its RF properties

This program studied the two-gap nature of magnesium diboride and its possible effects on the superconducting rf properties of this material. Magnesium diboride (MgB 2 ) is a BCS superconductor with a superconducting critical temperature of 39 K, high critical current density and no weak link behavior across the grain boundary. These properties make this material ideal for both power applications and electronic devices. In particular, the high superconducting critical temperature and high thermodynamic field suggests that MgB 2 could be an ideal material also for superconducting radio frequency (SRF) cavities operating at a much higher temperature than Nb cavities and, therefore, reducing noticeably the cryogenics costs. However, MgB 2 is a two gap superconductor and it has been suggested that the RF properties are dominated by the smaller gap, which would make this material not competitive with Nb and especially Nb 3 Sn. The main problem does not seem to be the double-gap nature of this material but rather the weak-coupling of the two gaps that in the presence of an RF field suppresses superconductivity all together at fields much lower than the thermodynamic field. The main goal of this proposal is to address the fundamental question of the coupling between the two gaps in MgB 2 and understand if it is possible to control it and ultimately improve the RF performance of MgB 2 . The project studied these questions by measuring the density of states in the presence of an in-plane current and focused on the effect of controlled disorder. Disorder, indeed, provides an important knob to tune the properties of MgB2 and provides the possibility of changing the coupling between the two bands, making this material a competitive material for SRF applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The Separation and Hα Contrasts of Massive Accreting Planets in the Gaps of Transitional Disks: Predicted Hα Protoplanet Yields for Adaptive Optics Surveys

We present a massive accreting gap planet model that ensures large gaps in transitional disks are kept dust free by the scattering action of three coplanar quasi-circular planets in a 1:2:4 mean motion resonance (MMR). This model uses the constraint of the observed gap size, and the dust-free nature of the gap, to determine within ∼10% the possible orbits for three massive planets in an MMR. Calculated orbits are consistent with the observed orbits and Hα emission (the brightest line to observe these planets) for LkCa 15 b, PDS 70 b, and PDS 70 c within observational errors. Moreover, the model suggests that the scarcity of detected Hα planets is likely a selection effect of the current limitations of non-coronagraphic, low (<10%) Strehl, Hα imaging with adaptive optics (AO) systems used in past Hα surveys. We predict that as higher Strehl AO systems (with high-performance custom coronagraphs; like the 6.5 m Magellan Telescope MagAO-X system) are utilized at Hα, the number of detected gap planets will substantially increase by more than tenfold. For example, we show that >25 ± 5 new Hα “gap planets” are potentially discoverable by a survey of the best 19 transitional disks with MagAO-X. Detections of these accreting protoplanets will significantly improve our understanding of planet formation, planet growth and accretion, solar system architectures, and planet–disk interactions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Wide Dust Gaps in Protoplanetary Disks Induced by Eccentric Planets: A Mass-eccentricity Degeneracy

The tidal perturbation of embedded protoplanets on their natal disks has been widely attributed to be the cause of gap-ring structures in submillimeter images of protoplanetary disks around T Tauri stars. Numerical simulations of this process have been used to propose scaling of characteristic dust-gap width/gap-ring distance with respect to planet mass. Applying such scaling to analyze observed gap samples yields a continuous mass distribution for a rich population of hypothetical planets in the range of several Earth to Jupiter masses. In contrast, the conventional core-accretion scenario of planet formation predicts a bimodal mass function due to (1) the onset of runaway gas accretion above ~20 Earth masses and (2) suppression of accretion induced by gap opening. Here, we examine the dust disk response to the tidal perturbation of eccentric planets as a possible resolution of this paradox. Based on simulated gas and dust distributions, we show the gap-ring separation of Neptune-mass planets with small eccentricities might become comparable to that induced by Saturn-mass planets on circular orbits. Furthermore, this degeneracy may obliterate the discrepancy between the theoretical bimodal mass distribution and the observed continuous gap width distribution. Despite damping due to planet–disk interaction, modest eccentricity may be sustained either in the outer regions of relatively thick disks or through resonant excitation among multiple super Earths. Moreover, the ring-like dust distribution induced by planets with small eccentricities is axisymmetric even in low viscosity environments, consistent with the paucity of vortices in Atacama Large Millimeter/submillimeter Array images.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Temperature Dependence of Band Gap Renormalization in High-T Sensor Materials via First-Principles and Experimental Corroboration

Understanding the temperature dependence of functional properties of high-T gas sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we assess the temperature dependence of band gap renormalization in metal oxides and perovskites by employing Allen-Heine-Cardona theory with first-principles simulations and corroborate with experimental observation. The calculated temperature-dependent band gap changes of these materials studied are in good agreement with in-house experimental data, proving that the theory can adequately predict renormalization on the band gap in the system of interest. The predicted and measured band gap variations are characterized using an analytical model, which can provide useful insights on the simulated zero-temperature band gaps. Based on the available data, a set of 53 metal oxides and perovskites were identified as potential high-T gas sensors. A machine learning model has been developed to predict the band-gap change by capturing the overall trend of the empirical parameters with respect to a reduced feature obtained by transforming the set of available physical features.

Park, Jongwoo↗
DOE OSTI2024

Characterization of Fuel and Cladding In and Near the Pellet-Pellet Gap of a High-Burnup Pressurized Water Reactor Fuel Rod

At TopFuel 2021, we reported on metallographic examinations of a high burnup ZIRLO-clad spent fuel rod operated at the North Anna Power Station having a 3-mm gap between pellets at an elevation of ~1,403 mm. The rod was sectioned axially at that elevation to reveal the pellet-pellet interfaces and the pellet-pellet gap. Sections were mounted and polished to reveal the distribution of cladding inner and outer oxide layer thicknesses above, below, and within the gap. Since then, total cladding hydrogen measurements have been performed to quantify the cladding hydrogen content through the gap and above and below the pellet-pellet gap region. This paper provides the cladding hydrogen concentrations and discusses the overall findings regarding cladding waterside oxidation and cladding hydrogen diffusion to a pellet-pellet gap.

Montgomery, Rose↗
DOE OSTI2020

Modeling of gap conductance for LWR fuel rods applied in the BISON code

A new gap conductance model is proposed in this study as a combination of Toptan’s model and the Ross-Stoute model. A variance-based sensitivity analysis is performed to understand how simulation results depend on all input parameters of the proposed model. Additionally, new modeling options (e.g. fill gas thermal conductivity, temperature jump distance, thermal accommodation coefficient, etc.) are added into the nuclear fuel performance code, BISON. The need for further investigation of the gap heat transfer between fuel and cladding in BISON motivated this study to evaluate its impact on the code’s predictions. New gap conductance modeling is proposed. A series of integral-effects validation tests is performed: (1) to demonstrate the impact of the proposed model on the code’s fuel temperature predictions at the beginning of life and through the reactor’s life; (2) to ensure that the proposed model is capable of accurately modeling gap heat transfer characteristics in real-world problems; and (3) to investigate the impact of the estimation of fission gas release on the fuel temperature predictions with the proposed model. Overall, the results indicate that the proposed gap conductance model improves BISON’s predictions.

42 ENGINEERING↗