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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Flight Experiment to Study Double-Diffusive Instabilities in Silver-Doped Lead Bromide Crystals

A detailed study on the effect of convection on crystal quality was carried out by growing lead bromide crystals in transparent Bridgman furnace. Direct observations were made on the solid-liquid interface and a new kind of instability was observed. This could be explained on the basis of toroidal flow in the AgBr-doped lead bromide sample. With the increasing translation velocity, the interface changed from flat to depressed, and then formed a cavity in the center of the growth tube. The crystal grown at the lowest thermal Rayleigh number showed the highest quality and crystal grown at the largest thermal Rayleigh number showed the worst quality. Numerical studies were carried out to provide a framework for interpreting the observed convective and morphological instabilities, and to determine the critical (limiting) concentration of dopant for a particular growth velocity and gravity level. Theoretical instability diagrams were compared with data obtained from the experimental studies. These studies provided basic data on convective behavior in doped lead bromide crystals grown by the commercially important Bridgman process.

Singh, N. B.↗
DOE OSTI2024

Ionic Peltier effect in Li-ion electrolytes

The coupled transport of charge and heat provide fundamental insights into the microscopic thermodynamics and kinetics of materials. We describe a sensitive ac differential resistance bridge that enables measurements of the temperature difference on two sides of a coin cell with a resolution of better than 10 μK. We use this temperature difference metrology to determine the ionic Peltier coefficients of symmetric Li-ion electrochemical cells as a function of Li salt concentration, solvent composition, electrode material, and temperature. The Peltier coefficients Π are negative, i.e., heat flows in the direction opposite to the drift of Li ions in the applied electric field, large, –Π > 30 kJ mol –1 , and increase with increasing temperature at T > 300 K. The Peltier coefficient is approximately constant on time scales that span the characteristic time for mass diffusion across the thickness of the electrolyte, suggesting that heat of transport plays a minor role in comparison to the changes in partial molar entropy of Li at the interface between the electrode and electrolyte. Here, our work demonstrates a new platform for studying the non-equilibrium thermodynamics of electrochemical cells and provides a window into the transport properties of electrochemical materials through measurements of temperature differences and heat currents that complement traditional measurements of voltages and charge currents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Microlaminate composites as thermal barrier coatings

Thick multiple-layered Ni/NiCoCrAlY and Ti/CoCrAlY microlaminate composites are explored as thermal barrier coatings. The method of fabrication of these laminates and the measurement technique used to determine thermal diffusivity and thermal conductivity of these coatings are discussed. Results indicate that the thermal conductivity of the laminate composite perpendicular to the laminate plane decreases with increasing number of interfaces; the drop in thermal conductivity is likely to be associated with interfaces which act as a barrier to the transfer of heat across them; the variation in thermal conductivity with the number of interfaces is not linear.

Radhakrishna, M. C.↗
DOE OSTI2025

Bias‐Dependent Quantum Efficiency Reveals Recombination Pathways in Thin Film Solar Cells

Identifying where recombination predominantly occurs—whether at the front interface, back interface, or throughout the bulk—is crucial for optimizing CdSeTe solar cells and many other photovoltaic device architectures. Here, a simple and effective diagnostic is demonstrated: measuring external quantum efficiency (QE) under varying forward biases. The drift–diffusion simulations reveal that each recombination pathway leaves a distinct bias-induced signature in the normalized QE: a progressive drop at long wavelengths for back-limited devices, a short-wavelength decline for front-limited devices, and a relatively uniform decrease across all wavelengths for bulk-limited devices. These predictions are validated with experiments on As-doped and Cu-doped CdSeTe devices, with and without passivation layers or different front buffers. In each case, the observed bias-dependent QE spectral changes align with the simulated recombination map. Because this method uses standard QE instrumentation, it offers a broadly accessible and cost-efficient means to diagnose recombination pathways—extending beyond CdSeTe to other thin-film and emerging solar cell technologies. By pinpointing recombination bottlenecks, researchers and manufacturers can strategically refine doping profiles, passivation schemes, and interface designs to further improve device performance.

CdTe↗
NASA NTRS1988

Dynamics of two fluids under periodic acceleration

The evolution of the interface between two fluids confined in a rectangular cavity is investigated numerically to predict its transient behavior. These computations address mixing characteristics of fluids under microgravity conditions, particularly g-jitter conditions resulting from aircraft vibration or crew motion, and have applications in solution crystal growth. The two-dimensional formulation employs the Boussinesq approximation and treats the mixing of two fluids as an initial value problem with a prescribed concentration field. For fluid mixing of practical applications inside a cavity, it is shown that nonlinear convective transport can dominate over both viscous and molecular diffusion. However, viscous diffusion can become important for low Reynolds number or certain cavity sizes. A stacking phenomenon is shown to occur for aspect ratios (Ar) approximately between 5 to 10. For aspect ratios in the neighborhood of 0.1 to 0.2, inner cells evolve at the interface with increasing time. For a square cavity of Ar = 1, chaotic mixing of the fluid appears to occur for a Stokes-Reynolds number greater than about 5.

Duval, Walter M. B.↗
DOE OSTI2025

Single-Crystallization of O3-Type Layered Oxide Cathode for Na-Ion Battery

The development of high-energy-density Na-ion batteries places significant demands on single-crystal layered oxide cathodes, especially for further high-voltage, solid-state battery scenarios. In the O3-type structure, due to the original sluggish Na ion diffusion kinetics (approximately 1 order of magnitude lower than that of Li-ion), and further hindrance against diffusion kinetics caused by single-crystal architecture, these inherent defects lead to the decline in the electrochemical performance. Herein, we demonstrated that the single crystallization of O3-type NaNi 1/3 Fe 1/3 Mn 1/3 O 2 cathode (d 50 = 5.04 μm) aggravates surface-to-bulk phase inhomogeneity distribution, which is attributed to the uneven Na ions extraction. Moreover, the Na-depletion of the surface/shell region not only aggravates Na ion diffusion resistance but also leads to a higher valence state of transition-metal elements (e.g., Ni/Fe) near the surface of the single-crystal particle, which further compromises the cathode-electrolyte interface stability. Furthermore, not limited to revealing the challenges, tuning the particle size and moderating quasi-single-crystal strategies have been proven to effectively mitigate the negative uneven distributions of Na ions, phases, and valence/oxidative states, resulting in efficient modification for single crystallization of Na-layered oxide cathodes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

(Photo)Electrocatalytic CO 2 Reduction at the Defective Anatase TiO 2 (101) Surface

Excessive carbon dioxide (CO 2 ) emissions by combustion of fossil fuels are linked to global warming and rapid climate change. One promising route to lowering the concentration of CO 2 in the atmosphere is to reduce it to useful small molecules via photoelectrocatalytic hydrogenation, which would enable solar energy storage with a zero-carbon emission cycle and perform a more efficient separation of the photogenerated electron and hole pair than pure photocatalysis. Indeed, photoelectrocatalytic CO 2 reduction has been an intense focus of research. Using the density functional theory (DFT), we studied the CO 2 reduction reaction on the defective anatase TiO 2 (101) surface, at both the solvent/catalyst and the electrolyte/catalyst interfaces. The analysis of the electronic structure of the surface shows a contrast between the solvent/catalyst and the electrolyte/catalyst interfaces, which results in the two corresponding catalytic cycles being distinct. Furthermore, our study explains at the electronic and mechanistic levels why methanol is the main product in the presence of the electrolyte and why the overpotential is not only controlled by the reaction process but also by the diffusion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Insights into the structure and dynamics of K + ions at the muscovite–water interface from machine learning potential simulations

The surfaces of many minerals are covered by naturally occurring cations that become partially hydrated and can be replaced by hydronium or other cations when the surface is exposed to water or an aqueous solution. These ion exchange processes are relevant to various chemical and transport phenomena, yet elucidating their microscopic details is challenging for both experiments and simulations. Here, in this work, we make a first step in this direction by investigating the behavior of the native K + ions at the interface between neat water and the muscovite mica (001) surface with ab-initio -based machine learning molecular dynamics and enhanced sampling simulations. Our results show that the desorption of the surface K + ions in pure ion-free water has a significant free energy barrier irrespective of their local surface arrangement. In contrast, facile K + diffusion between mica’s ditrigonal cavities characterized by different Al/Si orderings is observed. This behavior suggests that the K + ions may favor a dynamic disordered surface arrangement rather than complete desorption when exposed to deionized water.

Ab-initio molecular dynamics↗
DOE OSTI2020

Scaling Laws of Exciton Recombination Kinetics in Low Dimensional Halide Perovskite Nanostructures

Carrier recombination is a crucial process governing the optical properties of a semiconductor. Although various theoretical approaches have been utilized to describe carrier behaviors, a quantitative understanding of the impact of defects and interfaces in low dimensional semiconductor systems is still elusive. Here, we develop a model system consisting of chemically tunable, highly luminescent halide perovskite nanocrystals to illustrate the role of carrier diffusion and material dimensionality on the carrier recombination kinetics and luminescence efficiency. Our advanced synthetic methods provide a well-controlled colloidal system consisting of nanocrystals with different aspect ratios, halide compositions, and surface conditions. Using this system, we reveal the scaling laws of photoluminescence quantum yield and radiative lifetime with respect to the aspect ratio of nanocrystals. The scaling laws derived herein are not only a phenomenological observation but proved a powerful tool disentangling the carrier dynamics of microscopic systems in a quantitative and interpretable manner. The investigation of our model system and theoretical formulation bring to light the dimensionality, as a hidden constraint on carrier dynamics, and identify the diffusion length as an important parameter that distinguishes nanoscale and macroscale carrier behaviors. Furthermore, the conceptual distinction in carrier dynamics in different dimensionality regimes informs new design rules for optical devices where complex microstructures are involved.

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

jaxhps: An elliptic PDE solver built with machine learning in mind

Elliptic partial differential equations (PDEs) can model many physical phenomena, such as electrostatics, acoustics, wave propagation, and diffusion. In scientific machine learning settings, a high-throughput PDE solver may be required to generate a training dataset, run in the inner loop of an iterative algorithm, or interface directly with a deep neural network. To provide value to machine learning users, such a PDE solver must be compatible with standard automatic differentiation frameworks, scale efficiently when run on graphics processing units (GPUs), and maintain high accuracy for a large range of input parameters. We have designed the jaxhps package with these use-cases in mind by implementing a highly efficient and accurate solver for elliptic problems with native hardware acceleration and automatic differentiation support.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Photoemission from cesium-oxide-activated InGaAsP.

Zinc-doped InGaAsP quaternary III-V material of the proper composition range shows superior photoemission properties to either InGaAs or InAsP ternary material. The minority-carrier diffusion length in the quaternary material is at least as long as that in InAsP and much longer than observed in InGaAs. The barrier height at the InGaAsP-Cs2O interface is lowered by cooling, giving increased electron escape probability and new highs in quantum efficiency over a wide wavelength range. For example, a 1.06-micron quantum efficiency of 7.5%/incident photon was observed at -90 C.

James, L. W.↗
NASA NTRS1990

Process modelling for Space Station experiments

Examined here is the sensitivity of a variety of space experiments to residual accelerations. In all the cases discussed the sensitivity is related to the dynamic response of a fluid. In some cases the sensitivity can be defined by the magnitude of the response of the velocity field. This response may involve motion of the fluid associated with internal density gradients, or the motion of a free liquid surface. For fluids with internal density gradients, the type of acceleration to which the experiment is sensitive will depend on whether buoyancy driven convection must be small in comparison to other types of fluid motion, or fluid motion must be suppressed or eliminated. In the latter case, the experiments are sensitive to steady and low frequency accelerations. For experiments such as the directional solidification of melts with two or more components, determination of the velocity response alone is insufficient to assess the sensitivity. The effect of the velocity on the composition and temperature field must be considered, particularly in the vicinity of the melt-crystal interface. As far as the response to transient disturbances is concerned, the sensitivity is determined by both the magnitude and frequency of the acceleration and the characteristic momentum and solute diffusion times. The microgravity environment, a numerical analysis of low gravity tolerance of the Bridgman-Stockbarger technique, and modeling crystal growth by physical vapor transport in closed ampoules are discussed.

Alexander, J. Iwan D.↗
NASA NTRS1990

Micromechanical thermal analysis of interphase region in a titanium aluminide MMC

The high reactivity between the fiber and matrix in silicon carbide/titanium aluminide MMCs leads to the formation of brittle reaction products at the fiber/matrix (F/M) interface. Also, the high thermal expansion coefficient mismatch between the fiber and matrix leads to high tensile residual stresses at the F/M interface, and this can lead to premature cracking during cooldown. One solution to these problems is the use of a metallic fiber coating like Ta which acts as an F/M diffusion barrier and reacts with the matrix to form a beta stabilized compliant layer. A finite element micromechanics analysis was performed to study the effects of Ta and beta interphase layers on the thermal residual stresses during consolidation. A 5-micron-thick beta layer reduced cool-down stresses by 8 percent compared to a 2 percent reduction computed for a Ta layer of the same thickness. Plastic yielding in the Ta was not effective in reducing cool-down stresses. Compliant alpha-2 particles next to the stiffer gamma particles reduced stresses in the gamma particles by less than 2 percent. A simple closed form analysis was developed to calculate thermal residual stresses in a fiber/interphase/matrix system. A 2-micron-thick Ag interphase layer was found to reduce residual stresses by about 11 percent.

Naik, R. A.↗
NASA NTRS1994

An Interactive, Design and Educational Tool for Supersonic External-Compression Inlets

A workstation-based interactive design tool called VU-INLET was developed for the inviscid flow in rectangular, supersonic, external-compression inlets. VU-INLET solves for the flow conditions from free stream, through the supersonic compression ramps, across the terminal normal shock region and the subsonic diffuser to the engine face. It calculates the shock locations, the capture streamtube, and the additive drag of the inlet. The inlet geometry can be modified using a graphical user interface and the new flow conditions recalculated interactively. Free stream conditions and engine airflow can also be interactively varied and off-design performance evaluated. Flow results from VU-INLET can be saved to a file for a permanent record, and a series of help screens make the simulator easy to learn and use. This paper will detail the underlying assumptions of the models and the numerical methods used in the simulator.

Benson, Thomas J.↗
NASA NTRS1999

Effect of a Nonplanar Melt-Solid Interface On Lateral Compositional Distribution During Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V: Theory - Pt. 1

Infrared detected materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to their composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregation in both of the axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms, which affect lateral segregation such that large radially uniform composition crystal can be produced. Following Coriel, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on lateral composition distribution. The model is considered to be a cylindrical system with azimuthal symmetry and a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominant effect on the lateral composition distribution of these systems. For small values of beta, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the produce of beta and (1 -k), where beta = VR/D, with V as growth velocity, R as the sample radius, D as the diffusion constant and k as the distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

Wang, Jai-Ching↗
NASA NTRS1983

Progress toward the analysis of supersonic inlet flows

A zonal flow analysis procedure was developed to predict the flow through the supersonic diffuser of an axisymmetric mixed compression inlet at angle-of-attack. In this analysis, the inlet flow is divided into three types of regions, each with different dominant flow phenomena. These are the inviscid supersonic core, boundary layer, and shock/boundary layer interaction flows. An appropriate analysis was selected or developed for the three-dimensional flow in each type of region. Procedures were developed to interface these analyses for the overall inlet flow analysis. This analysis was applied to an inlet operating at M = 2.58 at several angle-of-attack conditions. Comparisons are presented between computed and measured flow properties for the inlet and for the component analysis flows. Extensions of the present procedure to include the terminal shock and subsonic diffuser flows are recommended. Desirable experiments for evaluation of the inlet analysis procedure or the component analyses and to support improved modeling or extension of the inlet analysis are defined and recommended.

Paynter, G. C.↗
NASA NTRS1995

Method for fabricating semiconductor devices

A process for fabricating gold/gallium arsenide structures, in situ, on molecular beam epitaxially grown gallium arsenide. The resulting interface proves to be Ohmic, an unexpected result which is interpreted in terms of increased electrode interdiffusion. More importantly, the present invention surprisingly permits the fabrication of Ohmic contacts in a III-V semiconductor material at room temperature. Although it may be desireable to heat the Ohmic contact to a temperature of, for example, 200 degrees Centigrade if one wishes to further decrease the resistance of the contact, such low temperature annealing is much less likely to have any deleterious affect on the underlying substrate. The use of the term in situ herein, contemplates continuously maintaining an ultra-high vacuum, that is a vacuum which is at least 10.sup.-8 Torr, until after the metallization has been completed. An alternative embodiment of the present invention comprising an additional step, namely the termination of the gallium arsenide by a two monolayer thickness of epitaxial aluminum arsenide as a diffusion barrier, enables the recovery of Schottky barrier behavior, namely a rectified I-V characteristic. The present invention provides a significant breakthrough in the fabrication of III-V semiconductor devices wherein excellent Ohmic contact and Schottky barrier interfaces to such devices can be achieved simply and inexpensively and without requiring the high temperature processing of the prior art and also without requiring the use of exotic high temperature refractory materials as substitutes for those preferred contact metals such as gold, aluminum and the like.

Kaiser, William J.↗
DOE OSTI2025

Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries

Solid-state sodium-ion batteries (SSNIBs) have emerged as a promising alternative to lithium-ion systems for grid-scale energy storage, owing to sodium's abundance and the improved safety of solid-state designs. Among various solid-state electrolytes (SSEs), halide-based Na + SSEs offer high electrochemical stability but are limited by low ionic conductivity and poor thermal stability. Herein, a novel class of sodium hafnium chalcohalide SSEs is reported with a dual-anion (S 2− /Cl − ) framework, with a high ionic conductivity of 4.5 × 10 −4 S cm −1 . The incorporation of sulfur enhances Na⁺ mobility by reducing the migration barrier through increased anion polarizability and expanded diffusion pathways. Additionally, S 2− contributes to stronger interatomic bonding, leading to higher cohesive energy density, improved thermal stability, and mechanical robustness. These SSEs exhibit minimal sulfur oxidation and excellent chemical/electrochemical interface stability with different cathode materials, such as O3-layered NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 , and Na 3 V 2 (PO 4 ) 3 cathodes. As a result, SSNIBs with P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 employing the sodium hafnium chalcohalide SSEs demonstrate outstanding cycling performance, achieving a capacity retention of 88.5% after 200 cycles at 0.1 C. This study establishes a new design strategy for high-performance SSEs, demonstrating that mixed-anion frameworks offer a viable route to overcome the intrinsic limitations of single-anion electrolytes in next-generation SSNIBs.

DFT calculation↗