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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗
DOE OSTI2019

Development of Pore-Free Ti-Si-C MAX/Al-Si Composite Materials Manufactured by Squeeze Casting Infiltration

Open-porous MAX phase skeletons from Ti{sub 3}SiC{sub 2} were manufactured by Microwave-Assisted Self-propagating High-temperature Synthesis (MASHS) and subsequently subjected to squeeze casting infiltration with an Al-Si lightweight casting alloy (EN AC-44200). This alloy was chosen due to its high flowability, corrosion resistance and good machinability. The manufactured composites, together with a reference sample of the original alloy, underwent testing of thermal properties, including thermal conductivity and diffusivity, specific heat and thermal expansion in the temperature range 50-500 °C, which corresponds to the expected working temperatures of the material. The fabricated AlSi/Ti{sub 3}SiC{sub 2} composites have significantly increased thermal stability, with coefficients of thermal expansion (approximately 10-11 × 10{sup −6} °C{sup −1}) half that of the original alloy. As regards mechanical properties, the instrumental Young’s modulus and Vickers hardness of the composite materials are 170.8 and 8.5 GPa, respectively. Moreover, the microstructure and phase composition, structural defects and potential impacts between constituents of the manufactured composites were characterized using SEM, TEM and STEM microscopy and EDS and XRD analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Decomposing electronic and lattice contributions in optical pump – X-ray probe transient inner-shell absorption spectroscopy of CuO

Electronic and lattice contributions to picosecond time-resolved X-ray absorption spectra (trXAS) of CuO at the oxygen K-edge are analyzed by comparing trXAS spectra, recorded using excitation wavelengths of 355 nm and 532 nm, to steady-state, temperature-dependent XAS measurements. The trXAS spectra at pump-probe time-delays ≥150 ps are dominated by lattice heating effects. Insight into the temporal evolution of lattice temperature profiles on timescales up to 100s of nanoseconds after laser excitation are reported, on an absolute temperature scale, with a temporal sensitivity and a spatial selectivity on the order of 10s of picoseconds and 10s of nanometers, respectively, effectively establishing an "ultrafast thermometer". In particular, for the 532 nm experiment at ~5 mJ cm -2 fluence, both the initial sample temperature and its dynamic evolution are well captured by a one-dimensional thermal energy deposition and diffusion model. The thermal conductivity k = (1.3 ± 0.4) W m -1 K -1 derived from this model is in good agreement with the literature value for CuO powder, k powder = 1.013 W m -1 K -1 . For 355 nm excitation, a quantitative analysis of the experiments is hampered by the large temperature gradients within the probed sample volume owing to the small UV penetration depth. The impact of the findings on mitigating or utilizing photoinduced lattice temperature changes in future X-ray free electron laser (XFEL) experiments is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Role of interfaces in damage process of irradiated lithium aluminate nanocrystals

Molecular dynamics simulations were performed to understand the differences in the response of single crystal and nanocrystalline ?-LiAlO2 to energy deposition by 10 keV Li recoils. The simulations are performed at 573 K and focus on the damage production in the absence of thermal annealing. The grain boundaries in the nanocrystals are found to be amorphous. Analyses of the fate of the beam ions show that the amorphous grain boundaries and differently oriented nanograins increase the number of back-scattered ions and decrease the number of transmitted ions. Damaged regions protruding from the grain boundaries provide a direct evidence of the role of the grain boundaries as scattering centers in collision cascades. The simulations show that the defect density produced in the nanocrystals is about twice that in the single crystals. In both samples, Li defects account for 70% of the defects, demonstrating that LiO4 tetrahedra is much more susceptible to damage than AlO4 tetrahedra. Furthermore, Li defects occur preferentially near grain boundaries. Diffusion simulations confirm the limited thermal diffusion of defects at 573 K, effectively separating the damage production from thermal annealing in the irradiation simulations. Nevertheless, the mean square displacements of grain boundary defects are found to be larger than lattice defects and surface defects.

lithium aluminate, interfaces, irradiation, molecu↗
DOE OSTI2023

Defect-mediated diffusion of implanted Mg in GaN: Suppressing dopant redistribution by sequential thermal and microwave annealing

The diffusion behavior of Mg in Mg/N co-implanted GaN is investigated in response to a set of annealing conditions and methodologies, namely, 1000 °C/30 min thermal anneal, by high-temperature pulsed gyrotron microwave annealing at 1420 or 1500 °C, or by thermal and microwave annealing, sequentially. After 1000 °C annealing, the diffusion of Mg in GaN is found to be negligible, as measured by secondary ion mass spectrometry. Annealing by gyrotron microwave annealing alone induces the diffusion of Mg at a rate on the order of 10 −12 cm 2 /s. However, the use of a thermal anneal before microwave gyrotron annealing reduces this rate by an order of magnitude to 10 −13 cm 2 /s. We find that a model that considers Mg diffusion from an inhomogeneous medium that contains a defect-rich implanted region near-surface to a relatively pristine region below the implant range better explains the observed diffusion behavior than a conventional model that assumes a homogeneous medium. By analyzing the diffusion behavior using the Boltzmann–Matano method, we present a discussion of reduction in [V Ga ] by thermal annealing at 1000 °C, leading to a suppressed diffusion coefficient during subsequent high-temperature annealing relative to diffusion after 1420/1500 °C annealing alone. This effect holds potential for improvement in the precision of selectively doped regions for future applications based on the (Al)GaN material system. An improved field profile control in real devices can increase the breakdown and current-handling capabilities in power electronic applications.

Meyers, V.↗
DOE OSTI2022

Ice nucleating particle concentrations measured by the PNNL-CFDC during the AGINSGP field experiment

Real-time, immersion mode ambient ice nucleating particle (INP) concentrations were measured at ARM’s Southern Great Plains (SGP) site during the AGINSGP field experiment using a continuous flow diffusion chamber (CFDC) from Pacific Northwest National Laboratory (PNNL). The PNNL-CFDC is an ice-thermal gradient diffusion chamber that optically detects the freezing of single aerosol particles (Kulkarni et al. 2020). The instrument was located in the guest instrument facility (GIF) and measured INP concentrations from April 8th to April 29th. Air was drawn into the GIF through custom aluminum stack inlets (6” inner diameter) attached vertically to the outer GIF wall and the GIF outside platform. A blower pulled air through the stacks at a velocity of 1 m/s. Aerosol instruments subsampled via wall ports, through either 3/8” or 1/4" copper lines, depending on sample flow of the instrument. Kulkarni, G., Hiranuma, N., Möhler, O., Höhler, K., China, S., Cziczo, D. J., & DeMott, P. J. (2020). A new method for operating a continuous-flow diffusion chamber to investigate immersion freezing: Assessment and performance study. Atmospheric Measurement Techniques, 13(12), 6631–6643. https://doi.org/10.5194/amt-13-6631-2020.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1984

The effect of diffusion induced lattice stress on the open-circuit voltage in silicon solar cells

It is demonstrated that diffusion induced stresses in low resistivity silicon solar cells can significantly reduce both the open-circuit voltage and collection efficiency. The degradation mechanism involves stress induced changes in both the minority carrier mobility and the diffusion length. Thermal recovery characteristics indicate that the stresses are relieved at higher temperatures by divacancy flow (silicon self diffusion). The level of residual stress in as-fabricated cells was found to be negligible in the cells tested.

Weizer, V. G.↗
NASA NTRS1984

The effect of diffusion induced lattice stress on the open-circuit voltage in silicon solar cells

It is demonstrated that diffusion induced stresses in low resistivity silicon solar cells can significantly reduce both the open-circuit voltage and collection efficiency. The degradation mechanism involves stress induced changes in both the minority carrier mobility and the diffusion length. Thermal recovery characteristics indicate that the stresses are relieved at higher temperatures by divacancy flow (silicon self diffusion). The level of residual stress in as-fabricated cells was found to be negligible in the cells tested.

Weizer, V. G.↗
NASA NTRS1989

The effect of ballooning modes on thermal transport and magnetic field diffusion in the solar corona

Presently favored mechanisms of coronal heating (current sheet dissipation and Alfven wave resonant heating) deposit heat in thin layers. Classical thermal conduction cannot explain how heat is transported across the magnetic field. If heating occurs in thin layers, large pressure gradients can be created which can give rise to ballooning modes. These instabilities are caused by the pressure gradient and the curvature of the magnetic field, and are stabilized by magnetic tension. The modes are broad band in wavelength and should produce turbulence. A mixing length expression for the turbulent heat transport shows that it is more than adequate to rapidly convect heat into much broader layers. Furthermore, the turbulent resistivity implies that heating occurs over most of the width of these broadened layers. The broadening also implies that much shorter time scales are required for heating. The beta values in the corona suggest that 1-10 turbulent layers are formed in typical loop or arch structures.

Strauss, H. R.↗
NASA NTRS1993

Advancements in the LEWICE Ice Accretion Model

Recent evidence has shown that the NASA/Lewis Ice Accretion Model, LEWICE, does not predict accurate ice shapes for certain glaze ice conditions. This paper will present the methodology used to make a first attempt at improving the ice accretion prediction in these regimes. Importance is given to the correlations for heat transfer coefficient and ice density, as well as runback flow, selection of the transition point, flow field resolution, and droplet trajectory models. Further improvements and refinement of these modules will be performed once tests in NASA's Icing Research Tunnel, scheduled for 1993, are completed.

Icing↗
DOE OSTI2020

Thermodynamics conditions of matter in the neutrino decoupling region during neutron star mergers

In this work we investigate the thermodynamics conditions at which neutrinos decouple from matter in neutron star merger remnants by post-processing results of merger simulations. We find that the matter density and the neutrino energies are the most relevant quantities in determining the decoupling surface location. For mean energy neutrinos (~9, 15 and 24 MeV for ν e , $\bar{ν}$ e and ν μ,τ , respectively) the transition between diffusion and free-streaming conditions occurs around 10 11 g cm -3 for all neutrino species. Weak and thermal equilibrium freeze-out occurs deeper (several 10 12 g cm -3 ) for heavy-flavor neutrinos than for $\bar{ν}$ e and ν e (≳10 11 g cm -3 ). Decoupling temperatures are broadly in agreement with the average neutrino energies, with softer equations of state characterized by ~1 MeV larger decoupling temperatures. Neutrinos streaming at infinity with different energies come from different remnant parts. While low-energy neutrinos (~3 MeV) decouple at ρ~10 13 g cm -3 , T~10 MeV and Y e ≲0.1 close to weak equilibrium, high-energy ones (~50 MeV ) decouple from the disk at ρ~10 9 g cm -3 , T~2 MeV and Y e ≳0.25. The presence of a massive NS or a BH influences the neutrino thermalization. While in the former case decoupling surfaces are present for all relevant energies, the lower maximum density ( ≲10 12 g cm -3 ) in BH-torus systems does not allow softer neutrinos to thermalize and diffuse.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Diffusive equilibrium distributions of He(+) in the plasmasphere

Recent satellite observations of thermal ion composition in the near-equatorial plasmasphere have shown that He(+) comprises 5-10 percent typically and occasionally 25 percent or more of the total thermal ion density. A steady state diffusive equillibrium model for the distributions of H(+), He(+) and O(+) along a plasmaspheric flux tube is used to elicit effects that may help explain these observed high He(+) fractional concentrations. The model indicates that both the ionospheric composition and the temperature distribution along the flux tubes are important factors controlling the equatorial He(+) composition, through the phlasma scale height and thermal diffusion effects. Direct comparison of the model results with thermal ion observations by ISEE-1 indicates that the effects incorporated into the model may explain some of the elevated He(+) concentrations. In some instances, however, effects not included in the model may be of importance.

Waite, J. H., Jr.↗
NASA NTRS1965

Centerbody diffuser study

Scale model test of centerbody supersonic diffuser for nuclear rocket gaseous fission products and heat

NUCLEAR ROCKET↗
DOE OSTI2018

Investigation of Interfacial Layer for Friction Stir Scribe Welded Aluminum to Steel Joints

Friction stir scribe (FSS) welding as a recent derivative of friction stir welding has successfully fabricated a linear joint between automotive Al and steel sheets. However, there is a lack of understanding on its bonding mechanism. In this paper, the microstructures and phases at the bonding interface of FSS welded Al to ultra-high strength steel joints were studied using scanning electron microscopy and transmission electron microscopy. Based on the microstructural analysis, it is found that both mechanical and chemical bonding occurred simultaneously, and the energy-dispersive X-ray spectroscopy revealed that a thin intermetallic compound (IMC) layer was formed at the interface. Owing to the varied material flow and heat generation, the IMC layer thickness gradually decreased from the advancing side to the retreating side, and two IMCs (i.e. Fe2Al5 and Fe4Al13) were confirmed in different weld regions using diffraction pattern (or 1D fast Fourier transform pattern). Also, a Fe/Al solid solution was noticed in the IMC layer, and several Al fringes were found in the Fe-rich side in the scribe stir zone.

friction stir scribe welding, interfacial layer, i↗
DOE OSTI2026

Mechanochemical synthesis of hydraulically reactive calcium silicate minerals via thermally-assisted mechanical grinding

This study explores a thermally assisted mechanochemical approach alternative to conventional cement synthesis as a potential to produce hydraulically reactive calcium silicate phases. Ball milling of mixed CaO/SiO 2 feedstocks at temperature ranges 100-300 °C increases the formation of the Ca-O-Si bonds and precursor reactivity. Spectroscopic analyses (FTIR, MAS-NMR, UV-Vis DRS) indicate increasing amorphization with milling temperature, attributed to improved mixing and thermally assisted diffusion. Upon hydration, all treated samples exhibit exothermic heat release, with the sample prepared at 300 °C showing the most pronounced reactivity. Thermal analysis reveals weight loss consistent with C-S-H formation, confirming cement-like behavior. In summary, moderate thermal input during milling promotes structural activation and enhances downstream hydraulic reactivity, providing a proof-of-concept for energy-reduced cement precursor processing.

Alite↗
NASA NTRS1995

Nucleation and growth of crystals under cirrus and polar stratospheric cloud conditions

Laboratory studies examine phase changes of hygroscopic substances which occur as aerosol in stratosphere and troposphere (sodium chloride, ammonium sulfate, ammonium bisulfate, nitric acid, sulfuric acid), under controlled conditions, in samples volume 1 to 10(exp -4) ml. Crystallization of salts from supersaturated solutions is examined by slowly evaporating a solution drop on a substrate, under controlled relative humidity, until self nucleation occurs; controlled nucleation of ice in a mm capillary U-tube gives a measured ice crystallization velocity at known supercooling. Two states of crystallization occur for regions where hydrates exist. It is inferred that all of the materials readily exist as supersaturated/supercooled solutions; the degree of metastability appears to be slightly enhanced by inclusion of aircraft produced soot. The crystallization velocity is taken as a measure of viscosity. Results suggest an approach to a glass transition at high molality, supersaturation and/or supercooling within the range of atmospheric interest. It is hypothesized that surface reactions occur more readily on solidified particles - either crystalline or glass, whereas volume reactions are more important on droplets with sufficiently low viscosity and volume diffusivity. Implications are examined for optical properties of such particles in the atmosphere. In a separate experiment, crystal growth was examined in a modified thermal vapor diffusion chamber over the range of cirrus temperature (-30 to -70 C) and under controlled supersaturation and air pressure. The crystals grew at a velocity of 1-2 microns/s, thickness 60-70 micron, in the form of thin column crystals. Design criteria are given for a system to investigate particle growth down to -100 C, (PSC temperatures) where nitric acid particles can be grown under similar control and in the form of hydrate crystals.

Hallett, John↗