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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dimensional Control in Phase-Pure Coevaporated Quasi-2D Ruddlesden–Popper Structures

Fast, uncontrolled crystallization with several competing pathways makes solution-processing of phase-pure quasi-two-dimensional (quasi-2D) metal halide Ruddlesden–Popper thin films challenging. Typically, solution-processing results in the formation of different structural phases with varying dimensionality ranging from 2D, to quasi-2D, and 3D, introducing bandgap disorder and inhibiting charge transport. In this work, we eliminate interactions between precursor salts and solvents by using controlled thermal coevaporation to grow quasi-2D thin films that show high phase purity and narrow phase distribution. We study the structural landscape using synchrotron-based X-ray scattering and charge-carrier dynamics using ultrafast pump–probe spectroscopy. We then demonstrate a strategy to control the crystallographic phase of the film through phosphonic acid-based surface modification. We use density functional theory to study the interactions between propylphosphonic acid and the organic precursors and find that the interactions of loosely bound phosphonic acid molecules with evaporated precursors, followed by the migration of phosphonic acids through the deposited thin film, dictate the film structure between 2D and quasi-2D phases. These findings introduce new solvent-free methods for the fabrication of phase-pure quasi-2D Ruddlesden–Popper thin films and control phase selectivity across different dimensional (2D and quasi-2D) structures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Entanglement suppression for $ΩΩ$ scattering

We study entanglement suppression in $s$-wave $ΩΩ$ scattering, where each baryon has spin $3/2$. By treating the $S$-matrix as a quantum operator acting on the spin states, we quantify its ability to generate entanglement and identify the conditions on the phase shifts of the spin channels that minimize entanglement generation in the system. In $ΩΩ$ scattering, only antisymmetric spin channels are allowed due to Fermi-Dirac statistics. Applying the entanglement-suppression framework to $ΩΩ$ scattering, we find two solutions for the phase shifts: one leading to a spin SU(4) symmetry and the other to a nonrelativistic conformal symmetry. We show that the solution associated with the nonrelativistic conformal symmetry originates from the specific structure of the Clebsch-Gordan coefficients in the $3/2 \otimes 3/2$ system.

Sone, Katsuyoshi [Tokyo Metropolitan U.] (ORCID:00↗
NASA NTRS1989

Phase conjugation by degenerate four wave mixing in disodium fluorescein solution in methanol

Organic dyes are known to show the resonant type of nonlinear optical properties, including phase conjugation. In the present work, disodium fluorescein in methanol is used as an organic nonlinear medium for degenerate four wave mixing at 532 nm to see the intensity dependence of the phase conjugate signal at different concentrations of the solution. It is observed that the maximum reflectivity of the signal occurs in a concentration range of 5 x 10(exp -3)/cu cm to 1.2 x 10(exp -2) g/cu cm. It is also observed that the intensity of the signal drops suddenly to less than half of its maximum outside the concentration range mentioned above. An investigation of the phase conjugate signal intensity by changing the delay time between probe signal and the forward pump is also examined. Briefly discussed is the possibility of population grating in dye liquids as a source of enhancing the third order susceptibility besides the other techniques mentioned in reference. The experiment is done by beam splitting the second harmonic (532 nm) of Nd:YAG laser, Q-switched at 20 pulses/sec (pulse width is approximately 8 and 200 mJ per pulse).

Abdeldayem, Hossin↗
DOE OSTI2018

Effects of initial microstructures on serrated flow features and fracture mechanisms of a nickel-based superalloy

Highlights: • Uniaxial tensile tests are performed on a nickel-based superalloy at 473 K–973 K and low strain rates. • Effects of initial microstructures on serrated flow features, and fracture characteristics are analyzed. • The dislocation across slip in the matrix is responsible for the serrated flow. • Nucleation and growth of micro-voids is the main fracture mechanism of ST and HS superalloys. • The better tensile ductility is obtained with raising the deformation temperatures for the SAT superalloy. - Abstract: The uniaxial tensile experiments are performed on a nickel-based superalloy with different initial microstructures at intermediate temperatures (473–973) K and low strain rates (0.0001–0.001) s{sup −1}. Effects of initial microstructures on plastic deformation mechanisms, serrated flow features, and fracture characteristics are analyzed. It is clearly demonstrated that the plastic deformation mechanism of serrated flow is irrelevant to the initial microstructures, and the dislocation across slip in the matrix is responsible for the serrated flow. However, the effects of initial microstructures on fracture mechanisms are obvious, i.e., the main fracture mechanism of the ST (solution treated) and HS (solution plus γ′/γ″ phases aging precipitation) superalloys are the nucleation and growth of micro-voids, which accelerates the break of carbides and interfacial failure of carbides/matrix. While for the SAT (solution plus δ phases aging precipitation) superalloy, δ phases and carbides play a significant role in the nucleation of micro-voids. Furthermore, the increase of the deformation temperature reduces the elongation to fracture of the ST and HS superalloys. However, the better tensile ductility is obtained with raising the deformation temperatures for the SAT superalloy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-strength aluminum alloy coatings, deformation layers and methods of making the same

A high-strength aluminum alloy coating. The coating includes aluminum, 9R phase, fine grains, nanotwins, stacking faults, and a solute capable of stabilizing the 9R phase, the fine grains, and the stacking faults. A method of making a high-strength aluminum alloy coating on a substrate. The method includes, depositing the constituents of an aluminum alloy on a substrate such that the deposit forms a high-strength aluminum alloy coating containing 9R phase, fine grains, nanotwins, and stacking faults. A high-strength deformation layer in and on a casting of an aluminum alloy containing 9R phase, fine grains, nanotwins, stacking faults, and a solute capable of stabilizing the PR phase, the fine grains, and the stacking faults. A method of making a high-strength deformation layer in and on a casting of an aluminum alloy by deforming the alloy such that deformation layer contains 9R phase, fine grains, nanotwins, and stacking faults.

Zhang, Xinghang↗
DOE OSTI2023

High-strength aluminum alloy coatings, deformation layers and methods of making the same

A high-strength aluminum alloy coating. The coating includes aluminum, 9R phase, fine grains, nanotwins, stacking faults, and a solute capable of stabilizing the 9R phase, the fine grains, and the stacking faults. A method of making a high-strength aluminum alloy coating on a substrate. The method includes, depositing the constituents of an aluminum alloy on a substrate such that the deposit forms a high-strength aluminum alloy coating containing 9R phase, fine grains, nanotwins, and stacking faults. A high-strength deformation layer in and on a casting of an aluminum alloy containing 9R phase, fine grains, nanotwins, stacking faults, and a solute capable of stabilizing the PR phase, the fine grains, and the stacking faults. A method of making a high-strength deformation layer in and on a casting of an aluminum alloy by deforming the alloy such that deformation layer contains 9R phase, fine grains, nanotwins, and stacking faults.

Zhang, Xinghang↗
NASA NTRS1990

Chaos in driven Alfven systems

The chaos in a one-dimensional system, which would be nonlinear stationary Alfven waves in the absence of an external driver, is characterized. The evolution equations are numerically integrated for the transverse wave magnetic field amplitude and phase using the derivative nonlinear Schroedinger equation (DNLS), including resistive wave damping and a long-wavelength monochromatic, circularly polarized driver. A Poincare map analysis shows that, for the nondissipative (Hamiltonian) case, the solutions near the phase space (soliton) separatrices of this system become chaotic as the driver amplitude increases, and 'strong' chaos appears when the driver amplitude is large. The dissipative system exhibits a wealth of dynamical behavior, including quasiperiodic orbits, period-doubling bifurcations leading to chaos, sudden transitions to chaos, and several types of strange attractors.

Hada, T.↗
NASA NTRS1984

Purification of biomaterials by phase partitioning

A technique which is particularly suited to microgravity environments and which is potentially more powerful than electrophoresis is phase partitioning. Phase partitioning is purification by partitioning between the two immiscible aqueous layers formed by solution of the polymers poly(ethylene glycol) and dextran in water. This technique proved to be very useful for separations in one-g but is limited for cells because the cells are more dense than the phase solutions thus tend to sediment to the bottom of the container before reaching equilibrium with the preferred phase. There are three phases to work in this area: synthesis of new polymers for affinity phase partitioning; development of automated apparatus for ground-based separations; and design of apparatus for performing simple phase partitioning space experiments, including examination of mechanisms for separating phases in the absence of gravity.

Harris, J. M.↗
DOE OSTI2021

The pervasive impact of critical fluctuations in liquid–liquid extraction organic phases

Liquid-liquid extraction is an essential chemical separation technique where polar solutes are extracted from an aqueous phase into a nonpolar organic solvent by amphiphilic extractant molecules. A fundamental limitation to the efficiency of this important technology is third phase formation, wherein the organic phase splits upon sufficient loading of polar solutes. The nanoscale drivers of phase splitting are challenging to understand in the complex hierarchically structured organic phases. In this study, we demonstrate that the organic phase structure and phase behavior are fundamentally connected in a way than can be understood with critical phenomena theory. For a series of binary mixtures of trialkyl phosphate extractants with linear alkane diluents, we combine small angle x-ray scattering and molecular dynamics simulations to demonstrate how the organic phase mesostructure over a wide range of compositions is dominated by critical concentration fluctuations associated with the critical point of the third phase formation phase transition. These findings reconcile many longstanding inconsistencies in the literature where small angle scattering features, also consistent with such critical fluctuations, were interpreted as reverse micellar-like particles. Altogether, this study shows how the organic phase mesostructure and phase behavior are intrinsically linked, deepening our understanding of both and providing a new framework for using molecular structure and thermodynamic variables to control mesostructure and phase behavior in liquid-liquid extraction.

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

Controlling Polymer Morphology in Blade-Coated All-Polymer Solar Cells

In this report translating all-polymer solar cells from spin-coating to scalable roll-to-roll-compatible fabrication techniques is a critical step toward the application of organic photovoltaics at a scale. Techniques to control polymer crystallization and phase separation during solution printing are essential to obtain high-performance printed organic solar cells. Here, we demonstrate a novel solvent additive approach employing trace amounts of phthalates as additives to control polymer crystallinity and suppress unfavorable phase separation in a representative PTB7-Th/P(NDI2OD-2T) all-polymer solar cell. The best-performing additive increased the blade-coated device performance from 2.09 to 4.50% power conversion efficiency, an over twofold improvement, mitigating the loss in performance that is typically observed during process transfer from spin-coating to blade-coating. It is suggested that the improved device performance stems from a finer polymer phase-separation size and overall improved active layer morphology, evidenced by device characterization data and indirectly supported by grazing incidence wide-angle X-ray scattering analyses. Real-time X-ray diffraction measurements during blade-coating provide mechanistic insights and suggest that the dioctyl phthalate additive may act as a compatibilizer, reducing the demixing of the donor and acceptor polymer during film formation, enabling a smaller phase separation and improved performance. The structural diversity of the class of phthalate additives makes this simple yet effective concept promising for translating other all-polymer material systems to blade-coating and other scalable printing techniques.

14 SOLAR ENERGY↗
NASA NTRS2001

Effects of Gas-Phase Radiation and Detailed Kinetics on the Burning and Extinction of a Solid Fuel

This is the first attempt to analyze both radiation and detailed kinetics on the burning and extinction of a solid fuel in a stagnation-point diffusion flame. We present a detailed and comparatively accurate computational model of a solid fuel flame along with a quantitative study of the kinetics mechanism, radiation interactions, and the extinction limits of the flame. A detailed kinetics model for the burning of solid trioxane (a trimer of formaldehyde) is coupled with a narrowband radiation model, with carbon dioxide, carbon monoxide, and water vapor as the gas-phase participating media. The solution of the solid trioxane diffusion flame over the flammable regime is presented in some detail, as this is the first solution of a heterogeneous trioxane flame. We identify high-temperature and low-temperature reaction paths for the heterogeneous trioxane flame. We then compare the adiabatic solution to solutions that include Surface radiation only and gas-phase and surface radiation using a black surface model. The analysis includes discussion of detailed flame chemistry over the flammable regime and, in particular, at the low stretch extinction limit. We emphasize the low stretch regime of the radiatively participating flame, since this is the region representative of microgravity flames. When only surface radiation is included, two extinction limits exist (the blow-off limit, and the low stretch radiative limit), and the burning rate and maximum flame temperatures are lower, as expected. With the inclusion of surface and gas-phase radiation, results show that, while flame temperatures are lower, the burning rate of the trioxane diffusion flame may actually increase at low stretch rate due to radiative feedback from the flame to the surface.

Rhatigan, Jennifer L.↗
NASA NTRS2004

The Curious Behavior of PSR JO537-6910

We report results from an extensive timing monitoring campaign of PSR JO537-6910, the 16-ms pulsar in the Large Magellanic Cloud, The source has been monitored using the Rossi X-ray Timing Explorer since January, 1999, and at least 18 glitches in its rotation rate have been seen. Despite this extreme activity, phase-connected timing solutions are maintained between the glitches. In addition to its high rotation rate and frequent large glitches, the pulsar has other unusual characteristics. First, a precursor is sometimes seen before the large glitches in which a large phase error is detected several days before the glitch. with no measurable change in pulsar frequency. Second, the size of a glitch is correlated with the time since the previous glitch. Third, phases measured during observations for several weeks after a glitch are often slightly below the extrapolation of best-fit model for the subsequent post-glitch data. It appears that a small fraction of the sudden increase in frequency decays with an e-folding time scale of about a week. We discuss the implications of these phenomena.

Marshall, Francis E.↗
DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tuning discharge voltage by Schottky electron barrier in P2-Na 2/3 Mg 0.205 Ni 0.1 Fe 0.05 Mn 0.645 O 2

Recently, Mg doped Na metal oxide layered cathode compounds have attracted strong interest for Na-ion battery applications. We report a new type of asymmetric phase evolution between charge and discharge is found to show much-enhanced discharge voltage in P2-Na 2/3 Mg 0.205 Ni 0.1 Fe 0.05 Mn 0.645 O 2 over the parent cathode compound. P2 solid solution is found to show an abnormal coexistence with O2-P2 two-phase reaction during discharge with simultaneous reduction of O, Ni, and Fe redoxes, distinct from the conventional P2-O2 two-phase reaction in the charge. Our analysis suggests that the P2 and O2 two-phase boundary forms a novel unidirectional Schottky barrier to impede electron and Na diffusions in discharge only, thus making the kinetically preferred P2 solid solution phase abnormally coexist with the two-phase region for high discharge voltage and low polarization. Our work demonstrates tuning dynamic evolution of electronic Schottky barrier as a new dimension for advanced kinetic design of high-performance battery cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2025

Crystal structure of Cu2Zn(GexSi1−x)Se4 solid solution: the kesterite to wurtz–kesterite structural phase transition

Developing low-cost, sustainable, and environmentally friendly top absorber layers for tandem solar cells is essential to advancing photovoltaic technologies and accelerating the transition to renewable energy. In this work, we explore the potential of tetravalent (Cu2Zn(GexSi1−x)Se4) cation mutations in chalcogenide compound semiconductors with the aim of finding a material with increased band gap and reduced structural disorder. A combination of high-resolution synchrotron powder diffraction and neutron powder diffraction was used to determine the atomic positions and monoclinic angles in monoclinic wurtz–kesterite type Cu2Zn(GexSi1−x)Se4 mixed crystals as well as to determine the cation distribution in the crystal structure of Ge-rich kesterite-type and Si-rich wurtz–kesterite type mixed crystals. These investigations enabled us to deduce the structural transition scenario within the Cu2Zn(GexSi1−x)Se4 series. The transition occurs via a region where two phases with different crystal structures, tetragonal and monoclinic and thus a different distortion of the coordination tetrahedra, but the same cation distribution within the element specific cation sites co-exist. Thus, the structural transition between the kesterite and the wurtz–kesterite structure within the Cu2Zn(GexSi1−x)Se4 series is a distortion driven transition. The study identifies cation mutation in quaternary chalcogenides as a promising strategy beyond chalcopyrites and kesterites for low cost and environmentally friendly top absorbers in tandem solar cells.

Gurieva, Galina [Helmholtz Center Berlin for Mater↗
DOE OSTI2019

Integral Solution of Two-Region Solid–Liquid Phase Change in Annular Geometries and Application to Phase Change Materials–Air Heat Exchangers

A mathematical model based on the integral method is developed to solve the problem of conduction-controlled solid–liquid phase change in annular geometries with temperature gradients in both phases. The inner and outer boundaries of the annulus were subject to convective, constant temperature or adiabatic boundary conditions. The developed model was validated by comparison with control volume-based computational results using the temperature-transforming phase change model, and an excellent agreement was achieved. The model was used to conduct parametric studies on the effect of annuli geometry, thermophysical properties of the phase change materials (PCM), and thermal boundary conditions on the dynamics of phase change. For an initially liquid PCM, it was found that increasing the radii ratio increased the total solidification time. Also, increasing the Biot number at the cooled (heated) boundary and Stefan number of the solid (liquid) PCM, decreased (increased) the solidification time and resulted in a greater (smaller) solid volume fraction at steady state. The application of the developed method was demonstrated by design and analysis of a PCM–air heat exchanger for HVAC systems. The model can also be easily employed for design and optimization of annular PCM systems for all associated applications in a fraction of time needed for computational simulations.

Shabgard, Hamidreza↗