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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Displacement of carbon atoms in few-layer graphene

Molecular dynamics simulations were performed to study the susceptibility of carbon atom displacement under electron irradiation. The mapping of threshold displacement energies at different recoiling directions showed that the energies are very sensitive to the layer configurations and positions of neighboring atoms. Carbon atoms on the top and the bottom layers of few-layer graphene are most vulnerable to irradiation damage due to lack of constraints from the neighboring graphene layers. As indirect experiment evidence, transmission electron microscopy was performed on the edge of folded few-layer graphene, which made it possible to reveal “the inside” and compare irradiation tolerance of atoms at different layers, by using an electron analysis beam for both displacement creation and in situ characterization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Three influential factors on colloidal nanoparticle deposition for heat conduction enhancement in 3D chip stacks

Thermal management is one of the major challenges facing the development of three-dimensional (3D) chip stacks. Recently, experimental studies have shown that neck-based thermal structure (NTS) between chip layers formed by drying of colloidal suspension in cavity filled with micro-size particles can improve the vertical heat conduction threefold. However, a deep understanding of the mechanisms of neck formation and its influence on heat conduction is still lacking. In this paper, we numerically study the effects of three parameters, i.e., initial nanoparticle concentration, drying temperature and chip surface wettability on neck formation between filler particles and on the resulting heat conduction of the NTS. With increasing nanoparticle concentration, the size and number of necks increase, resulting in an increased effective thermal conductivity (ETC) of NTS. The drying temperature is found to have only little influence on the ETC of resultant NTS, while the neck size and spatial distribution become more uniform at higher drying temperature. When reducing the wettability of the top and bottom surfaces of the cavity, the necks shrink in size until completing evacuating at the top and bottom layers, while the size of the necks between filler particles in the middle height of the cavity expands slowly. In consequence, the ETC of NTS drops at an increasing rate. Being able to reveal the underlying multiple mechanisms of two-phase flow, phase change and heat transport, the current numerical study suggests optimal values for the deposition process, with initial nanoparticle concentration over 0.8%, a drying temperature of 60°C and a uniform contact angle of 30° for practical production of NTS.

3D chip stacks↗
DOE OSTI2025

Is There a Scalar Atmospheric Surface Layer Within a Convective Boundary Layer? Implications for Flux Measurements

Top‐down entrainment shapes the vertical gradients of sensible heat, latent heat, and CO 2 fluxes, influencing the interpretation of eddy covariance (EC) measurements in the unstable atmospheric surface layer (ASL). Using large eddy simulations for convective boundary layer flows, we demonstrate that decreased temperature gradients across the entrainment zone increase entrainment fluxes by enhancing the entrainment velocity, amplifying the asymmetry between top‐down and bottom‐up flux contributions. These changes alter scalar flux profiles, causing flux divergence or convergence and leading to the breakdown of the constant flux layer assumption (CFLA) in the ASL. As a result, EC‐measured fluxes either underestimate or overestimate “true” surface fluxes during divergence or convergence phases, contributing to energy balance non‐closure. The varying degrees of the CFLA breakdown are a fundamental cause for the non‐closure issue. These findings highlight the underappreciated role of entrainment in interpreting EC fluxes, addressing non‐closure, and understanding site‐to‐site variability in flux measurements.

eddy covariance fluxes of scalars↗
DOE OSTI2023

Influence of Methylammonium Chloride on Wide-Bandgap Halide Perovskites Films for Solar Cells

Wide-bandgap perovskites are of paramount importance as the photoactive layer of the top cell in high-efficiency tandem solar cells. Comparably high Br contents are required to widen the perovskite bandgap. However, the increase in Br content causes heterogeneous halide distribution and photoinstability. Here, in this study, the positive effect of the additive methylammonium chloride (MACl) on the optical and electronic properties of Br-rich perovskite, deposited using N-methyl-2-pyrrolidone (NMP) as co-solvent and the gas quenching method, is investigated. Simultaneous in situ grazing-incidence wide-angle X-ray scattering and photoluminescence spectroscopy are used to track the evolution of the structural and optoelectronic properties of the perovskites with different amounts of Br and MACl during the spin-coating and thermal annealing steps. The formation mechanism is elucidated in the presence of MACl. It is observed that chloride ions inhibit the intermediate phases, favoring the formation of a perovskite phase with higher crystallinity. Nano X-ray fluorescence mapping recognizes Br-richer and poorer nanometric domains, whose average sizes reduce for samples with MACl. In conclusion, it is demonstrated that adding MACl affects the formation of wide-bandgap perovskites via destabilization of the intermediate phases and acts on the homogenization of the halide distribution, leading to improved solar cell performances.

14 SOLAR ENERGY↗
DOE OSTI2019

Ferroelectric Domain Wall Motion in Freestanding Single-Crystal Complex Oxide Thin Film

Ferroelectric domain walls in single-crystal complex oxide thin films are found to be orders of magnitude slower when the interfacial bonds with the heteroepitaxial substrate are broken to create a freestanding film. This drastic change in domain wall kinetics does not originate from the alteration of epitaxial strain; rather, it is correlated with the structural ripples at mesoscopic length scale and associated flexoelectric effects induced in the freestanding films. In contrast, the effects of the bond-breaking on the local static ferroelectric properties of both top and bottom layers of the freestanding films, such as domain wall width and spontaneous polarization, are modest and governed by the change in epitaxy-induced compressive strain.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Epitaxial Ferroelectric Hf 0.5 Zr 0.5 O 2 with Metallic Pyrochlore Oxide Electrodes

The synthesis of fully epitaxial ferroelectric Hf 0.5 Zr 0.5 O 2 (HZO) thin films through the use of a conducting pyrochlore oxide electrode that acts as a structural and chemical template is reported. Such pyrochlores, exemplified by Pb 2 Ir 2 O 7 (PIO) and Bi 2 Ru 2 O 7 (BRO), exhibit metallic conductivity with room-temperature resistivity of <1 mΩ cm and are closely lattice matched to yttria-stabilized zirconia substrates as well as the HZO layers grown on top of them. Evidence for epitaxy and domain formation is established with X-ray diffraction and scanning transmission electron microscopy, which show that the c-axis of the HZO film is normal to the substrate surface. The emergence of the non-polar-monoclinic phase from the polar-orthorhombic phase is observed when the HZO film thickness is ≥≈30 nm. Furthermore, thermodynamic analyses reveal the role of epitaxial strain and surface energy in stabilizing the polar phase as well as its coexistence with the non-polar-monoclinic phase as a function of film thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterizing vertical upper ocean temperature structures in the European Arctic through unsupervised machine learning

In-situ observations of subsurface ocean temperatures are, in many regions, inconsistently distributed in time and space. These spatio-temporal inconsistencies in the observational network lead to difficulties in utilizing those observations effectively for ocean model evaluation or understanding larger-scale ocean characteristics. Model accuracy of subsurface ocean characteristics is especially important within regions that contain complex ocean structures. One such region is the European Arctic which not only contains several types of water masses with unique characteristics, but also wintertime sea ice coverage and complex bathymetry. This study presents an unsupervised neural networking technique that can be used in combination with traditional ocean model evaluation techniques to provide additional information on the accuracy of modeled vertical ocean temperature profiles. Self-organizing maps is an unsupervised machine learning technique that we apply to approximately twenty thousand Argo and CTD temperature profiles from 2012 to 2020 in the European Arctic to categorize the observed vertical ocean temperature structures in the top 150 m. The observed ocean profile categories, or neurons, defined by the self-organizing map show strong spatial and temporal dependencies. We then use the neuron weights, or the learned temperature profile structure of each neuron, to validate the spatial and temporal variability of modeled vertical temperature structures. This analysis gives us new insights about the model’s capabilities to reproduce specific vertical structures of the top-most ocean layer within different regions and seasons. Mapping modeled ocean temperature profiles onto the neuron-space of the observationally-defined self organized map highlights the potential of this method to advance our understanding of model deficiencies in that region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Interfacial stabilization for inverted perovskite solar cells with long-term stability

Perovskite solar cells (PSCs) commonly exhibit significant performance degradation due to ion migration through the top charge transport layer and ultimately metal electrode corrosion. Here, we demonstrate an interfacial management strategy using a boron chloride subphthalocyanine (Cl 6 SubPc)/fullerene electron-transport layer, which not only passivates the interfacial defects in the perovskite, but also suppresses halide diffusion as evidenced by multiple techniques, including visual element mapping by electron energy loss spectroscopy. As a result, we obtain inverted PSCs with an efficiency of 22.0% (21.3% certified), shelf life of 7000 h, Τ 80 of 816 h under damp heat stress (compared to less than 20 h without Cl 6 SubPc), and initial performance retention of 98% after 2000 h at 80 °C in inert environment, 90% after 2034 h of illumination and maximum power point tracking in ambient for encapsulated devices and 95% after 1272 h outdoor testing ISOS-O-1. Our strategy and results pave a new way to move PSCs forward to their potential commercialization solidly.

14 SOLAR ENERGY↗
DOE OSTI2025

Sequential Infiltration Synthesis of Bilayer Porous Alumina Nanostructures for Broad-Angle, Broadband Antireflective Coatings

Antireflective coatings (ARCs) are thin films engineered to reduce light reflections. Delivering broadband, wide-angle performance is essential for photovoltaics, imaging, and sensing, yet truly omnidirectional antireflection remains difficult due to angle-dependent optical paths and a narrow palette of suitable refractive indices. Here, in this study, we systematically investigate an emerging class of multilayer inorganic ARCs based on conformally coated nanoporous alumina templated by intrinsically microporous polymers (PIMs) and block copolymers (BCPs). We establish a design framework that maps thickness reflectance relationships to identify thickness pairs minimizing reflection across wavelength and incidence angle. We show that deliberately separating the local reflectance minima of the top and bottom layers in bilayer nanostructures broadens the antireflective bandwidth and angular range. We show that 235-nm single-side bilayer porous alumina nanostructures achieves under 2 % reflectance from 380–750 nm for incidence angles up to 45° with less than 0.6% reflectance for incidence angles under 20°. The approach is readily extensible to additional layers or materials with refractive indices tuned via templated nanoporosity and composition, enabling practical, etch-free ARC fabrication without HF or fluorinated precursors and advancing straightforward design of broadband, wide-angle (quasi-omnidirectional) ARCs for next-generation optical systems.

antireflective coatings↗
DOE OSTI2022

Confined Growth of DNA-Assembled Superlattice Films

Here, we study the assembly of DNA-functionalized nanocubes under lateral confinement in microscale square trenches on a DNA-functionalized substrate. Microfocus small-angle X-ray scattering (SAXS) and scanning electron microscopy (SEM) are used to characterize the superlattices (SLs). The results indicate that nanocubes form simple-cubic SLs with square-prism morphology and a (100) out-of-plane orientation to maximize DNA bonding. In-plane, SLs align with the template, exposing their {100} side facets, and the degree of alignment depends on trench size. Interestingly, the distribution of in-plane orientations determined from SAXS and SEM do not agree, indicating that the internal and external structures of the SLs differ. To understand this discrepancy, X-ray ptychography is employed to image the internal structures of the SLs, revealing that SLs which appear to be single-crystalline in SEM may have subsurface grain boundaries, depending on trench size. SEM reveals that the SLs grow via nucleation and growth of randomly oriented domains, which then coalesce; this mechanism explains the observed dependence of alignment and defect structure on size. Interestingly, crystallization occurs via an unusual growth mode, whereby continuous SL layers grow on top of several misoriented islands. Overall, this work elucidates the effect of lateral confinement on the crystallization of DNA-functionalized nanoparticles and shows how X-ray ptychography can be used to gain insight into nanoparticle crystallization.

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

Permafrost Promotes Shallow Groundwater Flow and Warmer Headwater Streams

Abstract The presence of permafrost influences the flow paths of water through Arctic landscapes and thereby has the potential to impact stream discharge and thermal regimes. Observations from 11 headwater streams in Alaska showed that July water temperatures were higher in catchments with more near‐surface permafrost. We apply a fully coupled cryohydrology model to investigate if the impact of permafrost on flow path depth could cause the same pattern in temperatures of groundwater discharging from hillslopes to streams. The model simulates surface energy and water balances, snow, and subsurface water and energy balances for two‐dimensional hillslope model cases with varying permafrost extent. We find that hillslopes with continuous permafrost have more shallow flow paths and twice as high rates of evapotranspiration, compared to hillslopes with no permafrost. For our simulated cases, 6.7% of the horizontal water flux moves through the top organic soil layers when there is continuous permafrost, while only 0.5% moves through organic layers without permafrost. The deeper flow paths in permafrost‐free simulations buffer seasonal temperature extremes, so that summer groundwater discharge temperatures are highest with continuous permafrost. Our results suggest that permafrost thawing alters groundwater flow paths and can lead to decreases in summer stream temperatures and reductions in evapotranspiration in headwater catchments. These changes are of potential importance for stream biotic components of ecosystems, however, the full impact remains unknown.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Predicting Frigid Mixed-Phase Clouds for Pristine Coastal Antarctica

Supercooled water is common in the clouds near coastal Antarctica and occasionally occurs at temperatures at or below -30°C. Yet the ice physics in most regional and global numerical models will glaciate out these clouds. This presents a challenge for the simulation of highly supercooled clouds that were observed at McMurdo, Antarctica during the Atmospheric Radiation Measurement (ARM) West Antarctic Radiation Experiment (AWARE) project during 2015–2017. The polar optimized version of the Weather Research and Forecasting model (Polar WRF) with the recently developed two-moment P3 microphysics scheme was used to simulate observed supercooled liquid water cases during March and November 2016. Nudging of the simulations to observed rawinsonde profiles and Antarctic automatic weather station observations provided increased realism and much greater cloud water amounts. Furthermore, sensitivity tests that adjust the ice physics for extremely low ice nucleating particle (INP) concentrations decrease cloud ice and increases the cloud liquid water closer to observed amounts. In these tests, a liquid layer near cloud top is simulated, in agreement with observations. Accurate representation of INP concentrations appears to be critical for the simulation of coastal Antarctic clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Photovoltaic effect on silicon–alumina–ferromagnet tunnel junction providing insights about spin-dependent molecular spintronics solar cells

The study focuses on the observation of the photovoltaic (PV) effect on Si/AlOx/FM semiconductor–insulator–ferromagnetic metal (SIFM) structure. Utilization of ~10 nm NiFe film as the top ferromagnet (FM) layer was permeable for sufficient light radiation necessary for reaching the silicon substrate for the generation of electron–hole pairs upon photoexcitation. The effect of light intensity and magnetic field was studied on the SIFM’s PV response. We also investigated the role of silicon doping and the AlOx tunnel barrier between Si and FM in exploring suitable band bending necessary for separating the electron–hole pairs. Increasing the dopant density in Si and a damaged AlOx tunnel barrier quenched the PV effect. Ferromagnet/Insulator/Ferromagnet (FMIFM) was also studied to gain deeper mechanistic insights into the spin-dependent photovoltaic effect observed on FM/AlOx/FM tunnel junction-based molecular spintronics devices. Bridging of magnetic molecules between the Si and FM electrodes of SIFM increased the overall device current by establishing additional parallel conduction channels along with the AlOx tunnel barrier. However, SIFM with molecular conduction channels did not produce a PV effect. This study reported the PV effect on well-designed SIFM and opened possibilities for exploring new systems. More importantly, this paper provided insights into the role of molecule-induced exchange coupling in transforming an ordinary, cheap, and widely available ferromagnet into a semiconductor-like material capable of showing PV.

14 SOLAR ENERGY↗
DOE OSTI2026

Towards self-consistent integrated modeling of the tokamak pedestal, scrape-off layer, and divertor using SOLPS-ITER and EPED

A predictive, self-consistent integrated model of the tokamak edge plasma and neutral system has been developed and validated against experimental data from DIII-D, spanning from the divertor target and scrape-off layer to the top of the pedestal. The model uses the SOLPS-ITER fluid boundary plasma and neutral code to constrain the EPED prediction of the pedestal height and width by taking the separatrix temperature and density calculated from SOLPS as inputs to EPED. An empirical proxy function based on data from a subset of these discharges is then used to infer the ratio of density at the pedestal top to that at the separatrix based on the electron temperature at the divertor target. This allows the density at the top of the pedestal to be provided to EPED as well, so that knowledge of this quantity is no longer required a priori, while SOLPS radial transport coefficients are needed instead. The gas puff rate provided to SOLPS is then a primary model input for this forward model coupling (along with radial transport coefficients, which are kept fixed through each scan in this study). Comparisons with measurements from DIII-D density scans through a range of target conditions find significant pedestal pressure degradation as the density is increased towards detachment in three different divertor configurations, consistent with the experimental data in these ballooning-limited pedestal regimes.

core-edge integration↗
DOE OSTI2020

Metagenome-assembled genome distribution and key functionality highlight importance of aerobic metabolism in Svalbard permafrost

Permafrost underlies a large portion of the land in the Northern Hemisphere. It is proposed to be an extreme habitat and home for cold-adaptive microbial communities. Upon thaw permafrost is predicted to exacerbate increasing global temperature trend, where awakening microbes decompose millennia old carbon stocks. Yet our knowledge on composition, functional potential and variance of permafrost microbiome remains limited. In this study, we conducted a deep comparative metagenomic analysis through a 2 m permafrost core from Svalbard, Norway to determine key permafrost microbiome in this climate sensitive island ecosystem. To do so, we developed comparative metagenomics methods on metagenomic-assembled genomes (MAG). We found that community composition in Svalbard soil horizons shifted markedly with depth: the dominant phylum switched from Acidobacteria and Proteobacteria in top soils (active layer) to Actinobacteria, Bacteroidetes, Chloroflexi and Proteobacteria in permafrost layers. Key metabolic potential propagated through permafrost depths revealed aerobic respiration and soil organic matter decomposition as key metabolic traits. We also found that Svalbard MAGs were enriched in genes involved in regulation of ammonium, sulfur and phosphate. Here, we provide a new perspective on how permafrost microbiome is shaped to acquire resources in competitive and limited resource conditions of deep Svalbard soils.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Two phase transitions driven by surface electron doping in WTe 2

WTe 2 is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. In this work, we demonstrate two nonmonotonic changes in the electronic structure of WTe 2 upon in situ electron doping. The first phase transition is interpreted in terms of a shear displacement of the top WTe 2 layer, which realizes a local crystal structure not normally found in bulk WTe 2 . The second phase transition is associated with stronger interactions between the dopant atoms and the host, both through hybridization and electric field. These results demonstrate that electron doping can drive structural and electronics changes in bulk WTe 2 with implications for realizing nontrivial band-structure changes in heterointerfaces and devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Asymmetric crossing of the attractive and repulsive magnetic potential by Abrikosov vortices

Here, we present studies of Abrikosov vortex motion across the magnetically charged edges of long thin ferromagnetic stripes placed above or under a thin superconducting film. The magnetic charges at the stripe edges form attractive or repulsive potential wells for vortices. Using a relatively small in-plane magnetic field to polarize the stripe edges and normal-to-plane magnetic field to induce up or down polarized vortices, we tune the attractive or repulsive stripe-vortex interactions. Imaging of the vortex dynamics reveals that the repulsive magnetic potential U m + acts as a robust vortex pinning barrier, while the attractive U m - has practically no effect on the vortex motion irrespective of the position of the stripes located above or underneath the superconducting film. We analyze the observed asymmetry using equations of the overdamped vortex motion. The formal analytical solution yields an asymmetry, but the numerical modeling with and without noise terms does not confirm it. Instead, we find that the asymmetry is caused by the creation of spontaneous vortices at the maxima of U m , which depends on the edge polarity and suppress U m - . Furthermore, our experiment and time-dependent Ginzburg-Landau simulations demonstrate that magnetic pinning dominates over vortex pinning due to corrugations of the superconducting layer deposited on top of the ferromagnetic stripes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

In-Plane Critical Magnetic Fields in Magic-Angle Twisted Trilayer Graphene

It has recently been shown that superconductivity in magic-angle twisted trilayer graphene survives to in-plane magnetic fields that are well in excess of the Pauli limit, and much stronger than the in-plane critical magnetic fields of magic-angle twisted bilayer graphene. The difference is surprising because twisted bilayers and trilayers both support the magic-angle flat bands thought to be the fountainhead of twisted graphene superconductivity. In this study, we show that the difference in critical magnetic fields can be traced to a C 2 M h symmetry in trilayers that survives in-plane magnetic fields, and also relative displacements between top and bottom layers that are not under experimental control at present. An gate electric field breaks the C 2 M h symmetry and therefore limits the in-plane critical magnetic field.

2-dimensional systems↗