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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Site Disorder Drives Cyanide Dynamics and Fast Ion Transport in Li 6 PS 5 CN

Halide argyrodite solid-state electrolytes of the general formula Li 6 PS 5 X exhibit complex static and dynamic disorder that plays a crucial role in ion transport processes. Here, we unravel the rich interplay between site disorder and dynamics in the plastic crystal argyrodite Li 6 PS 5 CN and the impact on ion diffusion processes through a suite of experimental and computational methodologies, including temperature-dependent synchrotron powder X-ray diffraction, AC electrochemical impedance spectroscopy, 7 Li solid-state NMR, and machine learning-assisted molecular dynamics simulations. Sulfide and (pseudo)halide site disorder between the two anion sublattices unilaterally improves long-range lithium diffusion irrespective of the (pseudo)halide identity, which demonstrates the importance of site disorder in dictating bulk ionic conductivity in the argyrodite family. Furthermore, we find that anion site disorder modulates the presence and time scales of cyanide rotational dynamics. Ordered configurations of anions enable fast, quasi-free rotations of cyanides that occur on time scales of 10 11 Hz at T = 300 K. In contrast, we find that cyanide dynamics are slow or frozen in Li 6 PS 5 CN when site disorder between the cyanide and sulfide sublattices is present at T = 300 K. We rationalize the observed differences in cyanide dynamics in the context of elastic dipole interactions between neighboring cyanide anions and local strain induced by the configurations of site disorder that may impact the energetic landscape for cyanide rotational dynamics. Through this study, we find that anion disorder plays a decisive role in dictating the extent and time scales of both lithium ion and cyanide dynamics in Li 6 PS 5 CN.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Characterization of the effects of metallic impurities on silicon solar cell performance

The effects of controlled concentrations of secondary impurities (Al, C, Ca, Cr, Cu, Fe, Mg, Mn, Mo, Ta, Ti, V, Zn, and Zr), incorporated alone or in combinations into Czochralski and float zone crystals, on the performance of silicon solar cells were investigated. Impurity concentrations ranged from 10 to the 11th to 10 to the 17th/cu cm. Solar cells were fabricated by a conventional diffusion process and characterized by computer reduction of current-voltage data. The data suggest that performance loss primarily results from reduction of the base diffusion length. On the basis of this assumption, a first order analytic model which predicts cell performance as a function of impurity concentrations is developed. Calculated performance parameters are in good agreement with observation, except for some impurities, such as Fe, Cu and Ni, which degrade cells via recombination and defects in the junction space-charge region. N-base devices are less affected by impurities, although degradation mechanisms appear to be the same as in p-devices. There seems to be very limited interaction between impurities in multiply-doped cells.

Davis, J. R.↗
DOE OSTI2024

Development of APCVD BSG and POCl 3 Codiffusion Process for Double-Side TOPCon Solar Cell Precursor Fabrication

This paper presents a commercially viable process for fabricating a high-quality double-side tunnel oxide passivating contact (DS-TOPCon) cell precursor using APCVD-deposited boron silicate glass and ex-situ POCl 3 diffusion in a single high-temperature step, eliminating the need for additional masking and diffusion processes. A two-tier temperature profile was developed, involving a pre-annealing at above 900°C in nitrogen (N2) ambient followed by POCl 3 diffusion at 840°C. We investigated the effect of varying pre-annealing temperatures, ranging from 875°C to 950°C, on the passivation quality and metal-Si contact properties of both n-TOPCon and p-TOPCon layers. The resultant DS-TOPCon cell precursor after silicon nitride (SiNX) passivation exhibited an excellent iV OC of close to 730 mV. In addition, a rapid asymmetric poly-Si thinning technique, developed in this work, enabled adjustment of the front n + poly-Si thickness while maintaining the rear p + poly-Si thickness. Two types of DS-TOPCon cell architectures can be fabricated: i) full-area thin (≈40nm) n-TOPCon layer on the front and ii) selective-area thick (≈200nm) n-TOPCon fingers underneath the metal grid. Device simulations suggest that full-area DS-TOPCon cell with 40 nm n + poly-Si and selective-area DS-TOPCon cell with 200 nm n + poly fingers on the front, fabricated from our current DS-TOPCon cell precursor, can achieve cell efficiencies of 22.1 and 23.5%, respectively. Detailed power loss analysis and device simulation reveal that further improvements in material and device parameters have potential to push the cell efficiencies of DS-TOPCon cell structure beyond 25%, making it a promising alternative to fabricate a high-efficiency next-generation solar cells at low cost.

14 SOLAR ENERGY↗
DOE OSTI2019

Quantum Effects on H 2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

We use canonical variational theory (CVT) with small-curvature tunneling (SCT) contributions to investigate quantum effects on the H 2 diffusion process in the pure-silica zeolite RHO. At low temperature we find an inverse kinetic isotopic sieving effect in that the heavier isotopic species diffuses faster than the lighter one. Three quantum effects contribute to this kinetic isotope effect (KIE). The first one is quantum mechanical tunneling; this—on its own—would lead to a normal kinetic isotopic sieving effect, in which lighter diprotium diffuses faster than dideuterium. The second factor, which we find to dominate in the present case, is zero-point energy (ZPE). Deuterium has a lower ZPE, which leads to a smaller effective barrier for tunneling because the transition state has a larger ZPE than the precursor stable state; this results in an inverse KIE. The third factor, the thermal vibrational energy (computed from the quantized vibrational partition function), also favors a normal KIE, but it is outweighed by the ZPE effect. The vibrations of the zeolite host framework are found to play an important role at low temperatures, and our calculations consider up to 7296 degrees of freedom at the equilibrium structure and the saddle point and up to 221 degrees of freedom along the reaction path. In conclusion, the importance of quantum considerations on the dynamics is elucidated by comparison to a purely classical treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

The effect of minority carrier mobility variations on the performance of high voltage silicon solar cells

A multistep diffusion processing schedule is described which allows the attainment of high open circuit voltages in 0.1 ohm/cm silicon cells. The schedule consists of a deep primary diffusion, followed by an acid etch of emmitter surface which is then followed by a shallow secondary diffusion. A correlation is made between the observed voltage increases and the time of primary diffusion. Results indicate that as the primary diffusion time increases, the voltage rises monotonically.

Weizer, V. G.↗
NASA NTRS2000

Microencapsulation and Electrostatic Processing Method

Methods are provided for forming spherical multilamellar microcapsules having alternating hydrophilic and hydrophobic liquid layers, surrounded by flexible, semi-permeable hydrophobic or hydrophilic outer membranes which can be tailored specifically to control the diffusion rate. The methods of the invention rely on low shear mixing and liquid-liquid diffusion process and are particularly well suited for forming microcapsules containing both hydrophilic and hydrophobic drugs. These methods can be carried out in the absence of gravity and do not rely on density-driven phase separation, mechanical mixing or solvent evaporation phases. The methods include the process of forming, washing and filtering microcapsules. In addition, the methods contemplate coating microcapsules with ancillary coatings using an electrostatic field and free fluid electrophoresis of the microcapsules. The microcapsules produced by such methods are particularly useful in the delivery of pharmaceutical compositions.

Morrison, Dennis R.↗
DOE OSTI2020

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Temperature Dependence of Self-diffusion in Cr2O3 from First Principles

Understanding and predicting the dominant diffusion processes in Cr2O3 is essen- tial to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated diffusion in Cr2O3 the correlation with experimentally measured diffusivities remains poor partly due to the insufficient accuracy of the theoretical approaches. Here an attempt to resolve these discrepancies is made through high accuracy density functional theory simulations cou- pled with grand canonical formalism of defect thermochemistry. In this approach, point defect formation energies were computed using hybrid exchange correlation functional. This level of theory proved to be essential for achieving the agreement with experi- mental self-diffusion coefficients. The analysis of the resulting self-diffusion coefficients indicate that chromium has higher mobility at low temperatures and high oxygen partial pressures, in particular at standard temperature and pressure conditions. At high vacuum, high temperature conditions, oxygen diffusion becomes dominant. At Cr/Cr2O3 interfaces O vacancies were found to be more mobile than Cr vacancies at all temperatures. Cr diffuses preferentially along the c-axis at low temperatures but switches to basal plane at higher temperatures. O diffusion is primarily bound to basal plane at all temperatures.

Medasani, Bharat K.↗
DOE OSTI2019

Effects of Moisture on Diffusion in Unmodified Wood Cell Walls: A Phenomenological Polymer Science Approach

Despite the importance of cell wall diffusion to nearly all aspects of wood utilization, diffusion mechanisms and the detailed effects of moisture remain poorly understood. In this perspective, we introduce and employ approaches established in polymer science to develop a phenomenological framework for understanding the effects of moisture on diffusion in unmodified wood cell walls. The premise for applying this polymer-science-based approach to wood is that wood polymers (cellulose, hemicelluloses, and lignin) behave like typical solid polymers. Therefore, the movement of chemicals through wood cell walls is a diffusion process through a solid polymer, which is in contrast to previous assertions that transport of some chemicals occurs via aqueous pathways in the cell wall layers. Diffusion in polymers depends on the interrelations between free volume in the polymer matrix, molecular motions of the polymer, diffusant dimensions, and solubility of the diffusant in the polymer matrix. Because diffusion strongly depends on whether a polymer is in a rigid glassy state or soft rubbery state, it is important to understand glass transitions in the amorphous wood polymers. Through a review and analysis of available literature, we conclude that in wood both lignin and the amorphous polysaccharides very likely have glass transitions. After developing and presenting this polymer-science-based perspective of diffusion through unmodified wood cell walls, suggested directions for future research are discussed. A key consideration is that a large difference between diffusion through wood polymers and typical polymers is the high swelling pressures that can develop in unmodified wood cell walls. This pressure likely arises from the hierarchical structure of wood and should be taken into consideration in the development of predictive models for diffusion in unmodified wood cell walls.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

A probability distribution model for rain rate

A systematic approach is suggested for modeling the probability distribution of rain rate. Rain rate, conditional on rain and averaged over a region, is modeled as a temporally homogeneous diffusion process with appropiate boundary conditions. The approach requires a drift coefficient-conditional average instantaneous rate of change of rain intensity-as well as a diffusion coefficient-the conditional average magnitude of the rate of growth and decay of rain rate about its drift. Under certain assumptions on the drift and diffusion coefficients compatible with rain rate, a new parametric family-containing the lognormal distribution-is obtained for the continuous part of the stationary limit probability distribution. The family is fitted to tropical rainfall from Darwin and Florida, and it is found that the lognormal distribution provides adequate fits as compared with other members of the family and also with the gamma distribution.

Kedem, Benjamin↗
NASA NTRS1995

IUTAM symposium on hydrodynamic diffusion of suspended particles

Hydrodynamic diffusion refers to the fluctuating motion of nonBrownian particles (or droplets or bubbles) which occurs in a dispersion due to multiparticle interactions. For example, in a concentrated sheared suspension, particles do not move along streamlines but instead exhibit fluctuating motions as they tumble around each other. This leads to a net migration of particles down gradients in particle concentration and in shear rate, due to the higher frequency of encounters of a test particle with other particles on the side of the test particle which has higher concentration or shear rate. As another example, suspended particles subject to sedimentation, centrifugation, or fluidization, do not generally move relative to the fluid with a constant velocity, but instead experience diffusion-like fluctuations in velocity due to interactions with neighboring particles and the resulting variation in the microstructure or configuration of the suspended particles. In flowing granular materials, the particles interact through direct collisions or contacts (rather than through the surrounding fluid); these collisions also cause the particles to undergo fluctuating motions characteristic of diffusion processes. Selected papers are indexed separately for inclusion in the Energy Science and Technology Database.

Diffusion↗
DOE OSTI2025

MoRE-Brain: Routed Mixture of Experts for Interpretable and Generalizable Cross-Subject fMRI Visual Decoding

Decoding visual experiences from fMRI offers a powerful avenue to understand human perception and develop advanced brain-computer interfaces. However, current progress often prioritizes maximizing reconstruction fidelity while overlooking interpretability, an essential aspect for deriving neuroscientific insight. To address this gap, we propose MoRE-Brain, a neuro-inspired framework designed for high-fidelity, adaptable, and interpretable visual reconstruction. MoRE-Brain uniquely employs a hierarchical Mixture-of-Experts architecture where distinct experts process fMRI signals from functionally related voxel groups, mimicking specialized brain networks. The experts are first trained to encode fMRI into the frozen CLIP space. A finetuned diffusion model then synthesizes images, guided by expert outputs through a novel dual-stage routing mechanism that dynamically weighs expert contributions across the diffusion process. MoRE-Brain offers three main advancements: First, it introduces a novel Mixture-of-Experts architecture grounded in brain network principles for neuro-decoding. Second, it achieves efficient cross-subject generalization by sharing core expert networks while adapting only subject-specific routers. Third, it provides enhanced mechanistic insight, as the explicit routing reveals precisely how different modeled brain regions shape the semantic and spatial attributes of the reconstructed image. Extensive experiments validate MoRE-Brain’s high reconstruction fidelity, with bottleneck analyses further demonstrating its effective utilization of fMRI signals, distinguishing genuine neural decoding from over-reliance on generative priors. Consequently, MoRE-Brain marks a substantial advance towards more generalizable and interpretable fMRI-based visual decoding.

Wei, Yuxiang [Georgia Institute of Technology]↗
DOE OSTI2021

A New Route to Quantum-Scale Structures through a Novel Enhanced Germanium Diffusion Mechanism

This project sought to develop a fundamental understanding of the mechanisms underlying a newly observed enhanced germanium (Ge) diffusion process in silicon germanium (SiGe) semiconductor nanostructures during thermal oxidation. Using a combination of oxidationdiffusion experiments, high resolution imaging, and theoretical modeling, a model for the enhanced Ge diffusion mechanism was proposed. Additionally, a nanofabrication approach utilizing this enhanced Ge diffusion mechanism was shown to be applicable to arbitrary 3D shapes, leading to the fabrication of stacked silicon quantum dots embedded in SiGe nanopillars. A new wet etch-based method for preparing 3D nanostructures for highresolution imaging free of obscuring material or damage was also developed. These results enable a new method for the controlled and scalable fabrication of on-chip silicon nanostructures with sub-10 nm dimensions needed for next generation microelectronics, including low energy electronics, quantum computing, sensors, and integrated photonics.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Proposed method for degassing metals for extreme low pressures

Metal outgassing currently limits the pressures attained in vacuum chambers. The dominant residual gas in a carefully degassed metal system is usually hydrogen. The atomic hydrogen within bulk metals could be removed by diffusion processes if surface effects did not interfere. It is proposed that removing the surface hydrogen during vacuum bakeout by continuous electron bombardment (or similar irradiation) would allow the diffusion to proceed and lead to lower outgassing rates and operating pressures.

Moore, B. C.↗
DOE OSTI2018

Analytical estimates of proton acceleration in laser-produced turbulent plasmas

With the advent of high power lasers, new opportunities have opened up for simulating astrophysical processes in the laboratory. We show that second-order Fermi acceleration can be directly investigated at the National Ignition Facility, Livermore. This requires measuring the momentum-space diffusion of 3 MeV protons produced within a turbulent plasma generated by a laser. In conclusion, treating Fermi acceleration as a biased diffusion process, we show analytically that a measurable broadening of the initial proton distribution is then expected for particles exiting the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Mixing-controlled supersonic combustion.

The technology of supersonic combustion and its practical significance for hypersonic flight are reviewed. It is shown that this technology makes possible a good qualitative and quantitative understanding of the physical phenomena related to the process of supersonic combustion. Some of the more important, summarized aspects of this technology include the physical description of the supersonic combustion flame, the chemical reaction rates and the diffusion process involved, the interaction between combustion and fluid dynamics, and the mathematical methods of supersonic combustion analysis.

Ferri, A.↗
NASA NTRS1993

Mass loading and velocity diffusion models for heavy pickup ions at comet Grigg-Skjellerup

We compare model predictions of cometary water group ion densities and the solar wind slow down with measurements made by the Giotto Johnstone plasma analyzer implanted ion sensor at the encounter with comet Grigg-Skjellerup (G-S) on July 10, 1992. The observed slope of the ion density profile on approach to the comet is unexpectedly steep. Possible explanations for this are discussed. We present also a preliminary investigation of the quasilinear velocity-space diffusion of the implanted heavy ion population at G-S using a transport equation including souce, convection, adiabatic compression, and velocity diffusion terms. Resulting distributions are anisotropic, in agreement with observations. We consider theoretically the waves that may be generated by the diffusion process for the observed solar wind conditions. At initial ion injections, waves are generated at omega approximately Omega(sub i) the ion gyrofrequency, and lower frequencies are predicted for diffusion toward a bispherical shell.

Huddleston, D. E.↗
DOE OSTI2018

Materials path toward improved energy efficiency for High Energy Physics accelerators

For nearly fifty years researchers working with particle accelerators have envisioned reducing their initial and operating costs by substituting the intermetallic compound Nb 3 Sn for Nb as the cavity interior surface. The goal has remained elusive, stymied especially by the fall of cavity quality factor (representing increasing energy consumption) with increasing gradient (the amount of accelerator need to reach an energy goal). While one research group reported making a few cavities free of the problem, no one has reported how this comes about or has reproduced the improvement. We believe that insufficient understanding is responsible. We report here findings of a detailed, systematic study of the formation of Nb 3 Sn coatings on Nb, relating structure and properties of the coating to the process parameters and substrate materials on the one hand, and RF surface impedance and SRF cavity performance on the other was carried out, focusing on the two step (nucleation – deposition) tin vapor diffusion process. Major outcomes are: The choice of initial surface preparation (BCP etc) has no discernable impact on any quality of the final coating; Though tin chloride serves as the coating nucleant, no trace could be found by any means of chlorine after nucleation or coating; No evidence was found for any substantive impact of the details of the nucleation on the ultimate coating, as long as it was done within the frequently used range; The coating forms as Nb 3 Sn crystals by tin from the vapor diffusing down grain boundaries to the Nb interface and growing there. Higher temperature and longer time lead to larger, but otherwise substantially identical crystals; All coatings exhibited roughness on the micron scale. Testing the effect of coating surface modification technologies in use by the community, only a carefully tailored electropolish showed significant benefit; and, Preliminary results indicate that Ti contamination may be associated with falling gradient. Two particular item appear promising for future work. The effect of surface topography in the range seen here on performance is significant for niobium. The nature and impact on Nb 3 Sn, if any, needs to be understood and managed. At what level Ti, Ta or other impurities affects the performance of Nb 3 Sn needs to be understood.

36 MATERIALS SCIENCE↗