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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Vapor Growth of Binary and Ternary Chalcogenides in Preparation for Microgravity Experiments

In the bulk crystal growth of some technologically important semiconducting chalcopyrites, such as ZnTe, CdS, ZnSe and ZnS, vapor growth techniques have significant advantages over melt growth techniques due to the high melting points of these materials. The realization of routine production of high-quality single crystals of these semiconductors requires a fundamental, systematic and in-depth study on the PVT growth process and crystal growth by vapor transport in low gravity offers a set of unique conditions for this study. Previously, two reasons have been put forward to account for this. The first is weight-related reductions in crystal strain and defects. These are thought to be caused by the weight of the crystals during processing at elevated temperatures and retained on cooling, particularly for materials with a low yield strength. The second, and more general, reason is related to the reduction in density-gradient driven convection. The PVT crystal growth process consists of essentially three processes: sublimation of the source material, transport of the vapor species and condensation of the vapor species to form the crystal. The latter two processes can be affected by the convection caused by gravitational accelerations on Earth. Reductions in such convection in low gravity is expected to yield a nearly diffusion-limited growth condition which results in more uniform growth rates (on the microscopic scale) and hence greater crystalline perfection and compositional homogeneity. The reduction of convective contamination by performing flight experiments in a reduced gravity environment will help to understand the relation between fluid phase processes (growth parameters) and defect and impurity incorporation in grown crystals.

Su, C.↗
NASA NTRS2001

Vapor Growth of Binary and Ternary Chalcogenides in Preparation for Microgravity Experiments

In the bulk crystal growth of some technologically important semiconducting chalcopyrites, such as ZnTe, CdS, ZnSe and ZnS, vapor growth techniques have significant advantages over melt growth techniques due to the high melting points of these materials. The realization of routine production of high-quality single crystals of these semiconductors requires a fundamental, systematic and in-depth study on the PVT growth process and crystal growth by vapor transport in low gravity offers a set of unique conditions for this study. Previously, two reasons have been put forward to account for this. The first is weight-related reductions in crystal strain and defects. These are thought to be caused by the weight of the crystals during processing at elevated temperatures and retained on cooling, particularly for materials with a low yield strength. The second, and more general, reason is related to the reduction in density-gradient driven convection. The PVT crystal growth process consists of essentially three processes: sublimation of the source material, transport of the vapor species and condensation of the vapor species to form the crystal. The latter two processes can be affected by the convection caused by gravitational accelerations on Earth. Reductions in such convection in low gravity is expected to yield a nearly diffusion-limited growth condition which results in more uniform growth rates (on the microscopic scale) and hence greater crystalline perfection and compositional homogeneity. The reduction of convective contamination by performing flight experiments in a reduced gravity environment will help to understand the relation between fluid phase processes (growth parameters) and defect and impurity incorporation in grown crystals.

Su, Ching-Hua↗
DOE OSTI2022

First lithium experiments in HIDRA and evidence of helium retention during quasi-steady-state stellarator plasma operations

Recent experiments in Hybrid Illinois Device for Research and Applications (HIDRA) have had operational discharges between t discharge = 60 and 1000 s using electron cyclotron resonant heating (ECRH) of the plasma. This means that quasi-steady-state plasma discharges reach conditions to study long-pulse plasma material interactions (PMIs). The newly commissioned HIDRA-Material Analysis Test-stand PMI diagnostic is used to place a drop of lithium onto a heated tungsten surface, transfer the sample in-vacuo and expose it in a helium plasma. Helium is of interest as there is an open question to whether lithium will be able to remove helium ash in real fusion devices. The introduction of the W-Li sample in HIDRA resulted in evaporation of lithium into the helium plasma during a 600 s pulse and caused a reduction of over 90% in neutral pressure during the discharge. It was also observed that the plasma density and temperature increased by over 2.5 times. Using spectroscopy and a helium collisional radiative model, the peak temperature and density of the helium plasma can be monitored during the discharge. During lithium evaporation, as significant lithium ionization occurs, there is a 85% drop in the HIDRA vessel neutral pressure, despite a constant flow rate of He gas. This reduction in neutral pressure is supported by spectroscopy data with corresponding reductions in He I line intensities (587 nm, 667 nm, 706 nm, and 728 nm), as well as those of other impurities. At one point in the discharge a lithium plasma is created, as indicated by an increase in Li + emission and a complete reduction in He + emission, but the electron density jumps from ne = 3 × 10 18 m –3 to over ne = 8 × 10 18 m –3 while the core temperature stays relatively constant between Te = 16 eV and 20 eV. Once lithium has completely evaporated from the sample and the majority of the ionized lithium has diffused from the plasma to the vessel walls, pressure and spectroscopy data paired with He collisional radiative model calculations shows a re-establishment of a helium plasma in a low recycling regime. In this regime, the density drops down to ne = 2 × 10 18 m –3 and the electron temperature increases from T e = 20 eV to over T e = 50 eV indicating an increase in helium heating efficiency. This is also indicated by the He+ emission re-establishing and having a higher intensity. Here, we show the results from the first lithium campaign in HIDRA. In the presence of lithium, and in particular when lithium ions are present, the helium disappears from the plasma via an as of yet unknown complex relationship that needs to be further studied. The most likely explanation is that the lithium ions are distributed around the vessel and able to trap helium to the surface turning HIDRA into a large gettering surface. These results have potential implications on future plasma facing component design using liquid lithium for impurity and recycling control using limiters and divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1972

Study of beryllium and beryllium-lithium complexes in single-crystal silicon.

When beryllium is thermally diffused into silicon, it gives rise to acceptor levels 191 and 145 meV above the valence band. Quenching and annealing studies indicate that the 145-meV level is due to a more complex beryllium configuration than the 191-meV level. When lithium is thermally diffused into a beryllium-doped silicon sample, it produces two new acceptor levels at 106 and 81 meV. Quenching and annealing studies indicate that these new levels are due to lithium forming a complex with the defects responsible for the 191- and 145-meV beryllium levels, respectively. Electrical measurements imply that the lithium impurity ions are physically close to the beryllium impurity atoms. The ground state of the 106-meV beryllium-lithium level is split into two levels, presumably by internal strains. Tentative models are proposed to explain these results.

Crouch, R. K.↗
NASA NTRS1972

A study of beryllium and beryllium-lithium complexes in single crystal silicon

When beryllium is thermally diffused into silicon, it gives rise to acceptor levels 191 MeV and 145 meV above the valence band. Quenching and annealing studies indicate that the 145-MeV level is due to a more complex beryllium configuration than the 191-MeV level. When lithium is thermally diffused into a beryllium-doped silicon sample, it produces two acceptor levels at 106 MeV and 81 MeV. Quenching and annealing studies indicate that these levels are due to lithium forming a complex with the defects responsible for the 191-MeV and 145-MeV beryllium levels, respectively. Electrical measurements imply that the lithium impurity ions are physically close to the beryllium impurity atoms. The ground state of the 106-MeV beryllium level is split into two levels, presumably by internal strains. Tentative models are proposed.

Crouch, R. K.↗
DOE OSTI2026

Revealing short- and long-range Li-ion diffusion in Li 2 MnO 3 from finite-temperature dynamical mean field theory

Li 2 MnO 3 is a key component of Li-excess layered cathodes of the form (1 − x), LiMO 2 + x, Li 2 MnO 3 (M = Mn, Ni, Co, …), yet its role in setting Li-ion transport limitations remains under debate. Here, in this study, we combine DFT+U, finite-temperature DFT+DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations to study Li + migration in paramagnetic Li 2 MnO 3 in the presence of a single Li vacancy. Evaluating DMFT total energies along the DFT+U NEB geometries reveals that dynamical correlations strongly renormalize the lowest-barrier processes, reducing the activation energies to E a = 0.18 eV for the shortest-range hop and E a = 0.50 eV for the next-lowest (transport-controlling) step. The 0.18 eV barrier quantitatively reproduces the short-range activation energy from µ+SR, while the 0.50 eV barrier is consistent with the long-range transport scale extracted from ac-impedance measurements. This single-vacancy, paramagnetic DMFT description thus provides a unified interpretation of local and macroscopic probes without invoking clustered vacancy configurations or strong extrinsic disorder, consistent with nearly stoichiometric Li 2 MnO 3 powders. More broadly, our results highlight finite-temperature dynamical correlations as an essential ingredient for predicting ionic migration energetics in correlated oxide electrodes.

Lee, Alex Taekyung [University of Illinois, Chicag↗
NASA NTRS1982

Airfoil deposition model

The methodology to predict deposit evolution (deposition rate and subsequent flow of liquid deposits) as a function of fuel and air impurity content and relevant aerodynamic parameters for turbine airfoils is developed in this research. The spectrum of deposition conditions encountered in gas turbine operations includes the mechanisms of vapor deposition, small particle deposition with thermophoresis, and larger particle deposition with inertial effects. The focus is on using a simplified version of the comprehensive multicomponent vapor diffusion formalism to make deposition predictions for: (1) simple geometry collectors; and (2) gas turbine blade shapes, including both developing laminar and turbulent boundary layers. For the gas turbine blade the insights developed in previous programs are being combined with heat and mass transfer coefficient calculations using the STAN 5 boundary layer code to predict vapor deposition rates and corresponding liquid layer thicknesses on turbine blades. A computer program is being written which utilizes the local values of the calculated deposition rate and skin friction to calculate the increment in liquid condensate layer growth along a collector surface.

Kohl, F. J.↗
NASA NTRS1986

Impurity effects in silicon for high efficiency solar cells

Model analyses indicate that sophisticated solar cell designs including, e.g., back surface fields, optical reflectors, surface passivation, and double layer antireflective coatings can produce devices with conversion efficiencies above 20 percent (AM1). To realize this potential, the quality of the silicon from which the cells are made must be improved; and these excellent electrical properties must be maintained during device processing. As the cell efficiency rises, the sensitivity to trace contaminants also increases. For example, the threshold Ti impurity concentration at which cell performance degrades is more than an order of magnitude lower for an 18-percent cell. Similar behavior occurs for numerous other metal species which introduce deep level traps that stimulate the recombination of photogenerated carriers in silicon. Purification via crystal growth in conjunction with gettering steps to preserve the large diffusion length of the as-grown material can lead to the production of devices with efficiencies aboved 18 percent, as has been verified experimentally.

Hopkins, R. H.↗
DOE OSTI2023

Defects of perovskite semiconductor CsPbBr3 investigated via photoluminescence and thermally stimulated current spectroscopies

Halide perovskites are essential materials for hard radiation detectors at ambient temperature. To improve detector performance, charge transport must be investigated and optimized. Using photoluminescence (PL) and thermally stimulated current (TSC) spectroscopies, we investigate photogenerated charge carriers in Bridgman-grown CsPbBr3 single crystals to understand the nature of charge transport. PL spectroscopy of these halide perovskites revealed the presence of strong emission bands at the band edge, which were attributed to free or bound excitons. It is shown that a wide broadening of the excitonic linewidth in these halide perovskites arises from strong exciton–phonon coupling, which is substantially dominated by longitudinal optical phonons via Fröhlich interaction. An additional contribution due to the presence of ionized impurities was also observed. Crystals with a detectable sensitivity to high-energy gamma radiation are characterized by a higher intensity and a narrower linewidth of the principal PL peak at 2.326 eV. Defect states beyond 2.214 eV have a negative impact on detector sensitivity to high-energy gamma radiation. TSC spectroscopy reveals an array of trap levels spanning 0.15–0.70 eV, attributed to intrinsic point defects and multiple extrinsic defects involving dopants or impurities. Defects identified included Cs and Br vacancies, as well as Pb interstitials with concentrations in the 1011–1016 cm−3 range. Understanding how the synthesis process impacts the types and concentrations of the defects present is currently under investigation. Elimination or suppression of the defect/trap states should result in halide perovskite materials with longer carrier diffusion lengths and improved detector characteristics.

Physics↗
NASA NTRS1987

Permeation of oxygen through high purity, large grain silver

The permeation of high purity, large grain Ag membranes by oxygen has been studied over the temperature range 400 to 800 C. The permeability was found to be quite linear and repeatable, but the magnitude was 3.2 times smaller than that determined by past research. Since previous investigators studied substantially less pure Ag and conducted experiments within much poorer vacuum environments (which indicates that their grain boundary density was much greater), the data presented here suggest oxygen transport through the membrane is primarily by grain boundary diffusion. The diffusivity measurements were found to exhibit two distinct linear regions, one above and one below a critical temperature of 630 C. The high-temperature data have an activation energy (11.1 kcal/mole) similar to that reported by others, but the low-temperature data have a higher activation energy (15.3 kcal/mole), which can be explained by impurity trapping in the grain boundaries. Vacuum desorption of the oxygen-saturated Ag was found to occur at a threshold of 630 C, which is consistent with the onset of increased mobility within the grain boundaries.

Outlaw, R. A.↗
DOE OSTI2023

Robust Millisecond Coherence Times of Erbium Electron Spins

Erbium doped solids are prime candidates for quantum memories in optical quantum networks given their telecom-compatible photon emission. An electron spin of erbium with millisecond coherence time is desirable for generating remote entanglement between adjacent quantum network nodes. Here, in this study, we report GHz-range electron spin transitions of 167 Er 3+ in yttrium oxide (Y 2 O 3 ) matrix with coherence times that are consistently longer than a millisecond. By polarizing para magnetic impurity spins we achieve a spin T 2 up to 1.46 ms, and up to 7.1 ms after dynamical decoupling. These coherence lifetimes are among the longest found for erbium in crystalline matrices despite the presence of host nuclear spins. We further enhance the coherence time beyond conventional dynamical decoupling, using customized sequences to simultaneously mitigate spectral diffusion and dipolar interactions. Our study not only establishes 167 Er 3+ : Y 2 O 3 as a significant quantum memory platform but also provides a guideline for engineering long-lived erbium spins in a variety of host materials for quantum technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Step Bunching: Influence of Impurities and Solution Flow

Step bunching results in striations even at relatively early stages of its development and in inclusions of mother liquor at the later stages. Therefore, eliminating step bunching is crucial for high crystal perfection. At least 5 major effects causing and influencing step bunching are known: (1) Basic morphological instability of stepped interfaces. It is caused by concentration gradient in the solution normal to the face and by the redistribution of solute tangentially to the interface which redistribution enhances occasional perturbations in step density due to various types of noise; (2) Aggravation of the above basic instability by solution flowing tangentially to the face in the same directions as the steps or stabilization of equidistant step train if these flows are antiparallel; (3) Enhanced bunching at supersaturation where step velocity v increases with relative supersaturation s much faster than linear. This v(s) dependence is believed to be associated with impurities. The impurities of which adsorption time is comparable with the time needed to deposit one lattice layer may also be responsible for bunching; (4) Very intensive solution flow stabilizes growing interface even at parallel solution and step flows; (5) Macrosteps were observed to nucleate at crystal corners and edges. Numerical simulation, assuming step-step interactions via surface diffusion also show that step bunching may be induced by random step nucleation at the facet edge and by discontinuity in the step density (a ridge) somewhere in the middle of a face. The corresponding bunching patterns produce the ones observed in experiment. The nature of step bunching generated at the corners and edges and by dislocation step sources, as well as the also relative importance and interrelations between mechanisms 1-5 is not clear, both from experimental and theoretical standpoints. Furthermore, several laws controlling the evolution of existing step bunches have been suggested, though unambiguous conclusions are still missing. Addressing these issues is the major goal of the present project. The theory addressing the above problem, experimental methods, several figures which include: (1) the spatial wave numbers at which the system is neutrally stable as a function of growth velocity for linear kinetics and supersaturation for nonlinear kinetics; (2) a schematic of the experiment of lysozyme crystal growing under conditions of natural convection; (3) fluctuations in time, t, of the normal growth rate, R(t), vicinal slope, p(t) and Fourier Spectra of R(t), discussions and conclusions are presented.

Chernov, A. A.↗
DOE OSTI2020

Superconducting magnesium diboride films for levitation of laser targets

Inertial confinement fusion targets would benefit from being levitated inside hohlraums to avoid capsule support-related implosion perturbations. Levitation inside a magnetic trap requires coating the capsule with a thin film that is superconducting at 20 K. Such non-epitaxial film growth on non-planar substrates is challenging. Here, we study Mg vapor annealing and solid-phase reactive inter-diffusion methods to form superconducting magnesium diboride (MgB 2 ) films on different planar and spherical carbon substrates, evaluating glassy carbon, polycrystalline diamond made by chemical vapor deposition, and carbon deposited by magnetron sputtering of graphite targets. Thin films of B and Mg are produced by magnetron sputtering onto stationary planar or rolling spherical substrates and annealed at either 600 or 850 °C in Mg vapor. The films are characterized by a combination of high-energy ion scattering, electron microscopy, and magnetometry. Results show that the critical superconducting temperature of resultant films depends on film microstructure and oxygen impurity content. The formation of MgB 2 films is also strongly substrate dependent, even in this case of non-epitaxial growth. Important factors to consider are oxygen outgassing of the substrate during thermal processing, substrate surface roughness, and the matching of thermal expansion coefficients of different layers in the multilayer structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Effects of impurities on silicon solar-cell performance

Model analyses indicate that sophisticated solar cell designs (back surface fields, optical reflectors, surface passivation, and double layer antireflective coatings) can produce devices with conversion efficiencies above 20%. To realize this potential, the quality of the silicon from which the cells are made must be improved; and these excellent electrical properties must be maintained during device processing. As the cell efficiency rises, the sensitivity to trace contaminants also increases. For example, the threshold Ti impurity concentraion at which cell performance degrades is more than an order of magnitude lower for an 18% cell than for a 16% cell. Similar behavior occurs for numerous other metal species which introduce deep level traps that stimulate the recombination of photogenerated carriers in silicon. Purification via crystal growth in conjunction with gettering steps to preserve the large diffusion length of the as grown material can lead to the production of devices with efficiencies above 18%, as verified experimentally.

Hopkins, R. H.↗
DOE OSTI2021

Optimal carrier concentration for FeSb 2 colossal thermopower

Crystals of FeSb 2 correlated narrow-gap semiconductor host colossal thermopower values. By tuning the impurity level here, we demonstrate that electron-phonon scattering that transfers phonon momentum to electrons is efficient only for certain optimal carrier concentration in the low-mobility band. Phonon drag acting on such states in crystals with high phonon mean free path enhances thermopower to colossal values, whereas for different carrier concentration, dominant thermal transport mechanism is electronic diffusion. This highlights the dual nature of correlated in-gap states that take part in the phonon drag but also reduce phonon mean free path.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Protein crystal growth; Proceedings of the First International Conference, Stanford University, CA, August 14-16, 1985

Papers are presented on mechanisms of nucleation and growth of protein crystals, the role of purification in the crystallization of proteins and nucleic acids, and the effect of chemical impurities in polyethylene glycol on macromolecular crystallization. Also considered are growth kinetics of tetragonal lysozyme crystals, thermodynamic and kinetic considerations for crystal growth of complex molecules from solution, protein single-crystal growth under microgravity, and growth of organic crystals in a microgravity environment. Papers are also presented on preliminary investigations of protein crystal growth using the Space Shuttle, convective diffusion in protein crystal growth, and the growth and characterization of membrane protein crystals.

Feigelson, R. S.↗
DOE OSTI2023

Resonant interactions involving local vibrational modes in crystals

When an impurity with a light mass is inserted into a crystal, it can undergo a high-frequency oscillation referred to as a local vibrational mode (LVM). A Fermi resonance may occur between the LVM and lower-frequency modes of the defect. The LVM may also interact with phonons or the electromagnetic field. Understanding these interactions can help model and control diffusion, defect reactions, and thermal conductivity. LVMs have been probed in semiconductors using pressure and alloying as experimental parameters, resulting in anticrossing between localized and extended vibrational modes. Furthermore, these types of vibrational interactions could play an important role in the stability and thermal properties of organic–inorganic hybrid semiconductors. The coupling between an LVM and electromagnetic wave yields an “LVM polariton,” an excitation that has significant vibrational and electric-field amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface

Electrons and ions at metal oxide-water interfaces have a critical role in many phenomena and applications, thus making their properties of considerable interest. We here investigate the behavior of a lithium impurity at the water interface with Li-doped SiO 2 using hybrid density functional based ab initio molecular dynamics simulations. We find that the excess electron donated by the lithium dopant localizes on a surface silicon atom and is partially solvated at the aqueous interface. While the position of the excess electron does not change during our ~60 ps simulation, the lithium cation diffuses from its initial position in the SiO 2 subsurface toward the interface and eventually leaches out of the oxide surface and becomes solvated by four water molecules, forming an aqueous Li+- electron complex at the interface. The degree of interaction between the localized electron and the lithium ion controls not only the energy level of the excess electron but also the extent of structural distortion and hydrogen-bonding at the interface. The results of our study can be relevant for understanding the initial stages of glass corrosion, where alkali ions are leached from the surface region by interactions with water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗