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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The effect of Na on Cu-K-In-Se thin film growth

Co-evaporation of Cu-KF-In-Se was performed on substrates with varied Na supply. Compositions of interest for photovoltaic absorbers were studied, with ratios of (K + Cu)/In ~ 0.85 and K/(K + Cu) ~ 0-0.57. Bare soda-lime glass (SLG) substrates had the highest Na supply as measured by secondary ion mass spectrometry, while SLG/Mo and SLG/SiO 2 /Mo substrates led to 3x and 3000x less Na in the growing film, respectively. Increased Na supply favored Cu 1-x K x InSe 2 (CKIS) alloy formation as proven by X-ray diffraction (XRD), while decreased Na supply favored the formation of CuInSe 2 + KInSe 2 mixed-phase films. Scanning electron microscopy and energy dispersive X-ray spectroscopy revealed the KInSe 2 precipitates to be readily recognizable planar crystals. Extrinsic KF addition during film growth promoted diffusion of Na out from the various substrates and into the growing film, in agreement with previous reports. Time-resolved photoluminescence showed enhanced minority carrier lifetimes for films with moderate K compositions (0.04 < K/(K + Cu) < 0.14) grown on SLG/Mo. Due to the relatively high detection limit of KInSe 2 by XRD and the low magnitude of chalcopyrite lattice shift for CKIS alloys with these compositions, it is unclear if the lifetime gains were associated with CKIS alloying, minor KInSe 2 content, or both. The identified Na-K interdependency can be used to engineer alkali metal bonding in Cu(In,Ga)(Se,S) 2 absorbers to optimize both initial and long-term photovoltaic power generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A data-driven approach to modeling cancer cell mechanics during microcirculatory transport

In order to understand the effect of cellular level features on the transport of circulating cancer cells in the microcirculation, there has been an increasing reliance on high-resolution in silico models. Accurate simulation of cancer cells flowing with blood cells requires resolving cellular-scale interactions in 3D, which is a significant computational undertaking warranting a cancer cell model that is both computationally efficient yet sufficiently complex to capture relevant behavior. Given that the characteristics of metastatic spread are known to depend on cancer type, it is crucial to account for mechanistic behavior representative of a specific cancer’s cells. To address this gap, in the present work we develop and validate a means by which an efficient and popular membrane model-based approach can be used to simulate deformable cancer cells and reproduce experimental data from specific cell lines. Here, cells are modeled using the immersed boundary method (IBM) within a lattice Boltzmann method (LBM) fluid solver, and the finite element method (FEM) is used to model cell membrane resistance to deformation. Through detailed comparisons with experiments, we (i) validate this model to represent cancer cells undergoing large deformation, (ii) outline a systematic approach to parameterize different cell lines to optimally fit experimental data over a range of deformations, and (iii) provide new insight into nucleated vs. non-nucleated cell models and their ability to match experiments. While many works have used the membrane-model based method employed here to model generic cancer cells, no quantitative comparisons with experiments exist in the literature for specific cell lines undergoing large deformation. Here, we describe a phenomenological, data-driven approach that can not only yield good agreement for large deformations, but explicitly detail how it can be used to represent different cancer cell lines. This model is readily incorporated into cell-resolved hemodynamic transport simulations, and thus offers significant potential to complement experiments towards providing new insights into various aspects of cancer progression.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Injection locking of a high power ultraviolet laser diode for laser cooling of ytterbium atoms

We developed a high-power laser system at a wavelength of 399 nm for laser cooling of ytterbium atoms with ultraviolet laser diodes. The system is composed of an external cavity laser diode providing frequency stabilized output at a power of 40 mW and another laser diode for amplifying the laser power up to 220 mW by injection locking. The systematic method for optimization of our injection locking can also be applied to high power light sources at any other wavelengths. Our system does not depend on complex nonlinear frequency-doubling and can be made compact, which will be useful for providing light sources for laser cooling experiments including transportable optical lattice clocks.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

La 139 and Cu 63 NMR investigation of charge order in La 2 CuO 4 + y ( T c = 42 K)

Here, we report 139 La and 63 Cu NMR investigation of the successive charge order, spin order, and superconducting transitions in superoxygenated La 2 CuO 4+y single crystal with stage-4 excess oxygen order at T stage ≃290 K. We show that the stage-4 order induces tilting of CuO 6 octahedra below T stage , which in turn causes 139 La NMR line broadening. The structural distortion continues to develop far below Tstage, and completes at T charge ≃60 K, where charge order sets in. This sequence is reminiscent of the the charge-order transition in Nd codoped La 1.88 Sr 0.12 CuO 4 that sets in once the low-temperature tetragonal phase is established. We also show that the paramagnetic 63 Cu NMR signals are progressively wiped out below T charge due to enhanced low-frequency spin fluctuations in charge-ordered domains, but the residual 63 Cu NMR signals continue to exhibit the characteristics expected for optimally doped superconducting CuO 2 planes. This indicates that charge order in La 2 CuO 4+y does not take place uniformly in space. In addition, unlike the typical second-order magnetic phase transitions, low-frequency Cu spin fluctuations as probed by 139 La nuclear spin-lattice relaxation rate do not exhibit critical divergence at T spin (≃T c ) =42 K. These findings, including the spatially inhomogeneous nature of the charge-ordered state, are qualitatively similar to the case of La 1.885 Sr 0.115 CuO 4 , but both charge and spin order take place more sharply in the present case.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Effect of Ag in CdSe thin films prepared using thermal evaporation

It has been a general practice to dope thin films with suitable dopants to modify the properties of the films to make them more suitable for potential applications. When the dopant concentrations are low, they do not normally affect the structure and morphology of the films. However, it may lead to drastic changes in electronic properties of the films. This might result from the dopant getting incorporated into the lattice of the material of the films. Cadmium selenide is an important compound semiconductor material with an attractive energy band gap. The present work relates to an attempt made to dope CdSe thin films with silver. CdSe:Ag (1–5%) thin films were deposited on glass substrates at an optimized substrate temperature of 453 K using thermal evaporation technique. The grown films were analyzed using X-ray diffraction, scanning electron microscopy (SEM), energy dispersive analysis of X-ray (EDX) techniques. It is observed that undoped CdSe thin films and CdSe:Ag films have hexagonal structure. The grain size was found to increase marginally with an increase in the Ag concentration. The optical band gap of the films determined by optical transmission measurements agree with that of CdSe. Electrical conductivity is observed to increase from 10{sup –4} to 3.66 (Ω cm){sup –1} on addition of silver. The variation of resistance with temperature indicates that the prepared films consist of CdSe and Ag existing as two separate phases coexisting and contributing individually to the resistivity of the films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

BEAM COLLIMATION IN THE PIP-II LINAC TO BOOSTER TRANSFER LINE

The new PIP-II superconducting linac will deliver a 2 mA average H⁻ beam to the existing Booster synchrotron. The injected beam is accumulated by charge exchange over approximately 300 turns; phase space painting is used to mitigate space charge effects. To limit the power load on the internal waste beam absorber from the transverse tails of the H⁻ distribution missing the foil, the beam will be collimated in both planes in the linac to Booster transfer line using compact collimators of a novel design. Both the number of parasitic hits and the fraction of the beam missing the foil are sensitive functions of the H⁻ beam centroid position with respect to the edge of the foil. The positioning of the collimation is constrained by the availability of suitable space in the transfer line lattice, by specifics of the collimator design, by the phase space orientation at the collimator, and by the betatron phase advance to the foil needed to achieve proper orientation of the spatial distribution at the injection point. In this contribution, we describe the procedure by which collimator positions were optimized. We then discuss the expected performance of the overall system.

Johnson, David E.↗
DOE OSTI2017

Site Identity and Importance in Cosubstituted Bixbyite In2O3

The bixbyite structure of In2O3 has two nonequivalent, 6-coordinate cation sites and, when Sn is doped into In2O3, the Sn prefers the “b-site” and produces a highly conductive material. When divalent/tetravalent cation pairs are cosubstituted into In2O3, however, the conductivity increases to a lesser extent and the site occupancy is less understood. We examine the site occupancy in the MgxIn2−2xSnxO3 and ZnxIn2−2xSnxO3 systems with high resolution X-ray and neutron diffraction and density functional theory computations, respectively. In these sample cases and those that are previously reported in the MxIn2−2xSnxO3 (M = Cu, Ni, or Zn) systems, the solubility limit is greater than 25%, ensuring that the b-site cannot be the exclusively preferred site as it is in Sn:In2O3. Prior to this saturation point, we report that the M2+ cation always has at least a partial occupancy on the d-site and the Sn4+ cation has at least a partial occupancy on the b-site. The energies of formation for these configurations are highly favored, and prefer that the divalent and tetravalent substitutes are adjacent in the crystal lattice, which suggests short range ordering. Diffuse reflectance and 4-point probe measurements of MgxIn2−xSnxO3 demonstrate that it can maintain an optical band gap >2.8 eV while surpassing 1000 S/cm in conductivity. Understanding how multiple constituents occupy the two nonequivalent cation sites can provide information on how to optimize cosubstituted systems to increase Sn solubility while maintaining its dopant nature, achieving maximum conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

Evaluation of AlsubxGasub1-xsubAs solar cells

Single junction GaAs solar cells have already attained an efficiency of 19% AMO which could potentially be increased to approx 20%, with some optimization. To achieve the higher efficiency the concept of multibandgap solar cells which utilizes a wider region of the solar spectrum should be sed. One of the materials for fabricating the top cell in a multibandgap solar cell is AlGaAs because it is compatible with GaAs in bandgap and lattice match. This is a very important consideration from the materials technology point of view, and the viability of this approach is evaluated.

Loo, R. Y.↗
DOE OSTI2016

RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

Prediction of the density and lattice compression properties of the α and γ phases of the hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) crystal and of the low-pressure α → γ phase transition upon pressure increase are general tests used to assess the accuracy of density-functional-theory- (DFT-) based computational methods and to identify the essential parameters that govern the behavior of this high-energy-density material under extreme conditions. The majority of previous DFT studies have analyzed such issues under static optimization conditions by neglecting the corresponding temperature effects. In this paper, we extend previous investigations and analyze the performance of dispersion-corrected density functional theory to predict the compression of RDX in the pressure range of 0–9 GPa and the corresponding α → γ phase transition under realistic temperature and pressure conditions. We demonstrate that, by using static dispersion-corrected density functional theory calculations, direct interconversion between the α and γ phases upon compression is not observed. This limitation can be addressed by using isobaric–isothermal molecular dynamic simulations in conjunction with DFT-D2-calculated potentials, an approach that is shown to provide an accurate description of both the crystallographic RDX lattice parameters and the dynamical effects associated with the α→ γ phase transformation. An even more comprehensive and demanding analysis was done by predicting the corresponding shock Hugoniot curve of RDX in the pressure range of 0–9 GPa. It was found that the theoretical results reproduce reasonably well the available experimental Hugoniot shock data for both the α and γ phases. Finally, the results obtained demonstrate that a satisfactory prediction of the shock properties in high-energy-density materials undergoing crystallographic and configurational transformations is possible through the combined use of molecular dynamics simulations in the isobaric–isothermal ensemble with dispersion-corrected density functional theory methods.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Improving Schrödinger Equation Implementations with Gray Code for Adiabatic Quantum Computers

We reformulate the continuous-space Schrödinger equation in terms of spin Hamiltonians. For the kinetic energy operator, the critical concept facilitating the reduction in model complexity is the idea of position encoding. A binary encoding of position produces a spin-1/2 Heisenberg-like model and yields exponential improvement in space complexity when compared to classical computing. Encoding with a binary reflected Gray code (BRGC), and a Hamming-distance-2 Gray code (H2GC) reduces the model complexity down to the 𝑋⁢𝑍 and transverse Ising model, respectively. For 𝐴 qubits BRGC yields 2 𝐴 positions and is reduced to its 2-local form with O⁡(𝐴) ancillary qubits. H2GC yields 2 𝐴/2+1 positions with O⁡(𝐴 2 ) three-local penalty terms. We also identify the bijective mapping between diagonal unitaries and the Walsh series, producing the mapping of any real potential to a series of 𝑘 -local Ising models through the fast Walsh transform. Finally, in a finite volume, we provide some numerical evidence to support the claim that the total time needed for adiabatic evolution is protected by the infrared cutoff of the system. As a result, initial state preparation from a free-field wave function to an interacting system is expected to exhibit polynomial time complexity with volume and constant scaling with respect to lattice discretization for all encodings. For H2GC, if the evolution starts with the transverse Hamiltonian due to hardware restrictions, then penalties are dynamically introduced such that the low-lying spectrum reproduces the energy levels of the Laplacian. The adiabatic evolution of the penalty Hamiltonian is therefore sensitive to the ultraviolet scale. It is expected to exhibit polynomial time complexity with lattice discretization, or exponential time complexity with respect to the number of qubits given a fixed volume.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

An Entropically Stabilized Fast-Ion Conductor: Li 3.25 [Si 0.25 P 0.75 ]S 4

We report on a family of lithium fast ion conductors, Li 3+x [Si x P 1–x ]S 4 , that exhibit an entropically stabilized structure type in a solid solution regime (0.15 < x < 0.33) with superionic conductivity above 1 mS·cm –1 . Exploration of the influence of aliovalent substitution in the thermodynamically unstable β-Li 3 PS 4 lattice using a combination of single crystal X-ray and powder neutron diffraction, the maximum entropy method, and impedance spectroscopy reveals that substitution induces structural splitting of the localized Li sites, effectively stabilizing bulk β-Li 3 PS 4 at room temperature and delocalizing lithium ion density. The optimal material, Li 3.25 [S i0.25 P 0.75 ]S 4 , exhibits inherent entropic site disorder and a frustrated energy landscape, resulting in a high conductivity of 1.22 mS·cm –1 that represents an increase of three orders of magnitude compared to bulk β-Li 3 PS 4 and one order of magnitude higher than the nanoporous form. The enhanced ion conduction and lowered activation barrier with increasing site disorder as a result of aliovalent “tuning” reveals an important strategy toward the design of fast ion conductors that are vital as solid state electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Synthesis and in vacuo deposition of iron oxide nanoparticles by microplasma-assisted decomposition of ferrocene

Microplasma-assisted gas-phase nucleation has emerged as an important new approach to produce high-purity, nanometer-sized, and narrowly dispersed particles. This study aims to integrate this technique with vacuum conditions to enable synthesis and deposition in an ultrahigh vacuum compatible environment. The ultimate goal is to combine nanoparticle synthesis with photoemission spectroscopy-based electronic structure analysis. Such measurements require in vacuo deposition to prevent surface contamination from sample transfer, which can be deleterious for nanoscale materials. A homebuilt microplasma reactor was integrated into an existing atomic layer deposition system attached to a surface science multi-chamber system equipped with photoemission spectroscopy. As proof-of-concept, we studied the decomposition of ferrocene vapor in the microplasma to synthesize iron oxide nanoparticles. The injection parameters were optimized to achieve complete precursor decomposition under vacuum conditions, and nanoparticles were successfully deposited. The stoichiometry of the deposited samples was characterized in situ using X-ray photoelectron spectroscopy indicating that iron oxide was formed. Additional transmission electron spectroscopy characterization allowed the determination of the size, shape, and crystal lattice of the particles, confirming their structural properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Droplet bioprinting of acellular and cell-laden structures at high-resolutions

Advances in digital light projection(DLP) based (bio) printers have made printing of intricate structures at high resolution possible using a wide range of photosensitive bioinks. A typical setup of a DLP bioprinter includes a vat or reservoir filled with liquid bioink, which presents challenges in terms of cost associated with bioink synthesis, high waste, and gravity-induced cell settling, contaminations, or variation in bioink viscosity during the printing process. Here, we report a vat-free, low-volume, waste-free droplet bioprinting method capable of rapidly printing 3D soft structures at high resolution using model bioinks and model cells. A multiphase many-body dissipative particle dynamics model was developed to simulate the dynamic process of droplet-based DLP printing and elucidate the roles of surface wettability and bioink viscosity. Process variables such as light intensity, photo-initiator concentration, and bioink formulations were optimized to print 3D soft structures (∼0.4–3 kPa) with a typical layer thickness of 50 µm, an XY resolution of 38 ± 1.5 μm and Z resolution of 237 ± 5.4 µm. To demonstrate its versatility, droplet bioprinting was used to print a range of acellular 3D structures such as a lattice cube, a Mayan pyramid, a heart-shaped structure, and a microfluidic chip with endothelialized channels. Droplet bioprinting, performed using model C3H/10T1/2 cells, exhibited high viability (90%) and cell spreading. Additionally, microfluidic devices with internal channel networks lined with endothelial cells showed robust monolayer formation while osteoblast-laden constructs showed mineral deposition upon osteogenic induction. Overall, droplet bioprinting could be a low-cost, no-waste, easy-to-use, method to make customized bioprinted constructs for a range of biomedical applications.

DLP↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Energy-modelled climb and climb-dash - The Kaiser technique

F. Kaiser's germinal 1944 report on his 'resultant-height' concept, now known as energy modelling, is reviewed. The data base for the Me. 262 jet fighter is recreated via spline-lattice representation of specific excess power. Minimum-time and 'distance'-climb trajectories are generated in an attempt to check Kaiser's results. Agreement is good for the minimum-time calculations but only qualitative agreement is obtained for the mysterious 'distance climbs' whose documentation is fragmentary. The character of optimal climb-dash trajectories in energy approximation is examined and illustrated.

Merritt, S. R.↗
NASA NTRS1993

Rotor design optimization using a free wake analysis

The aim of this effort was to develop a comprehensive performance optimization capability for tiltrotor and helicopter blades. The analysis incorporates the validated EHPIC (Evaluation of Hover Performance using Influence Coefficients) model of helicopter rotor aerodynamics within a general linear/quadratic programming algorithm that allows optimization using a variety of objective functions involving the performance. The resulting computer code, EHPIC/HERO (HElicopter Rotor Optimization), improves upon several features of the previous EHPIC performance model and allows optimization utilizing a wide spectrum of design variables, including twist, chord, anhedral, and sweep. The new analysis supports optimization of a variety of objective functions, including weighted measures of rotor thrust, power, and propulsive efficiency. The fundamental strength of the approach is that an efficient search for improved versions of the baseline design can be carried out while retaining the demonstrated accuracy inherent in the EHPIC free wake/vortex lattice performance analysis. Sample problems are described that demonstrate the success of this approach for several representative rotor configurations in hover and axial flight. Features that were introduced to convert earlier demonstration versions of this analysis into a generally applicable tool for researchers and designers is also discussed.

Quackenbush, Todd R.↗
DOE OSTI2025

Orbital-Selective Instabilities and Spin Fluctuations at the Verge of Superconductivity in Interlayer-Expanded Iron Selenide

Understanding electron correlation-driven instabilities and their coupling to structural phases is essential for deciphering multiorbital pairing in unconventional superconductors. We investigate Li x (C 5 H 5 N) y Fe 2 Se 2 (x ∼ 0.6; y ∼ 0.7−0.9), a tetragonal β-FeSe intercalate with a superconducting transition temperature (T c = 39 K) closely tied to an expanded Fe-layer spacing (∼11.4 Å). High-resolution synchrotron Xray diffraction and core-level absorption spectroscopy reveal subtle lattice distortions on cooling without a symmetry-breaking transition. Instead, the material exhibits negative thermal expansion (NTE) in the two-dimensional Fe network below T S ∼ 70 K, and stiffening of local Se−Fe−Se bond dynamics near T c . The spatially incoherent rearrangement of FeSe 4 tetrahedra and the site-local fluctuations, signal reduced electron correlations compared to those of parent β-FeSe (T c = 8 K). Complementary X-ray emission spectroscopy, a fast local probe of Fe 3d valence states, detects persistent local Fe spin moments below T S , unlike quenching in related systems. These findings indicate that decoupling of Fe planes leads to an electronically driven lattice instability. The latter emerges as NTE induced from weak, orbital-selective localization of in-plane Fe 3d states rather than conventional transverse vibrations. Governed by Hund’s coupling, this selectivity permits coexistence of local spin fluctuations with itinerant d-electrons critical for enhancing T c . These results suggest that intercalation-driven d-orbital differentiation moderates electron correlations, providing a pathway to optimize the superconductivity in low-dimensional quantum materials.

36 MATERIALS SCIENCE↗