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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tunable structural, morphological and optical properties of undoped, Mn, Ni and Ag-doped CuInS 2 thin films prepared by AACVD

The preparation of high-quality copper indium sulphide, CuInS 2 photo-absorber material with tunable properties for efficient, low-cost, thin film solar cells using scalable methods remains a challenge. In order to address this, high quality off-stoichiometric undoped and Mn, Ni and Ag-doped CuInS 2 (CIS) thin films have been deposited onto glass substrates by aerosol-assisted chemical vapour deposition (AACVD) using metal diethyldithiocarbamate precursors at temperatures of 350, 400 and 450 °C. Data from powder X-ray diffraction (p-XRD), Raman spectroscopy and scanning electron microscopy-energy dispersive X-ray spectroscopy (SEM-EDS) suggest a correlation of morphology and composition of tetragonal phase (chalcopyrite and copper-gold-type) sulphur-deficient microcrystalline CIS thin films. For undoped thin films, near-infrared optical absorption and emission with tunable band gap between 1.32 and 1.42 eV are likely associated with donor-acceptor pairs involving deep or shallow electronic states such as sulphur vacancies (V S •• ), indium-copper anti-sites (In Cu •• ) and indium interstitials (In i ••• ) as donors and copper vacancies (V Cu ') as acceptors. Whilst Mn-doped thin films exhibit minimal tunable properties, Ni and Ag-doped films exhibit tunable morphology, composition and near-infrared absorption for small dopant content. Here, though further studies are required to explore the defect chemistry, these results show the utility of AACVD in tuning structural, morphological and optical properties of undoped, Mn, Ni and Ag-doped CIS thin films.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Cryogenic Durability of a Carbon Fiber Reinforced Cyanate Ester Composite: Degree-of-Cure Effect

The James Webb Space Telescope (JWST) will be located approximately 1.5 million kilometers from Earth, producing extremely cold temperatures on the optical portion of the observatory. Specifically, the Optical Telescope Element (OTE) and Integrated Science Instrument Module (ISIM) will operate at approximately -240 C. Construction of the structural components of the OTE and ISIM require bonding dissimilar materials together, e.g. Invar-36 (an iron-nickel alloy) to a carbon fiber reinforced cyanate ester composite (CFRCE) with an epoxy adhesive. While these materials enable the cryogenic stability required for optical performance, their joint strength at these extreme conditions presents a unique design challenge. Therefore, the current study presents a detailed investigation into the optimization of cryogenic composite durability. It is demonstrated that by controlling the degree-of-cure of a laminate, one can achieve an enhanced resistance to microcracking and an improved residual strength following cryogenic cycling to -253 C.

Polis, Daniel L.↗
DOE OSTI2022

Deterministic modeling of hybrid nonlinear effects in epsilon-near-zero thin films

In nonlinear optics, significant effort is concentrated on improving the strength and efficiency of interactions; however, experimentally investigating nonlinear materials is a complex, time-consuming, and costly investment. Moreover, it is often challenging to isolate, study, and optimize material parameters in an experiment due to complexities in the growth process. Recently, epsilon-near-zero materials have received a great deal of attention as promising nonlinear optical materials, but like many up-and-coming materials, the ability to explore and optimize their properties has been challenging. Here, we establish a framework to rapidly evaluate the performance of nonlinear epsilon-near-zero materials for both inter- and intraband effects in silico, requiring only an energy-momentum (E-k) diagram, linear optical properties, and experimental conditions. Measured nonlinear reflection and transmission in gallium-doped zinc oxide films are compared to the numerical framework for both intra- and interband excitation to verify accuracy across wavelength and irradiance while two figures of merit (FoMs) are introduced to quickly evaluate the performance of films without a full numerical framework. This capability is used to predict the performance of highly doped gallium nitride, cadmium oxide, zinc oxide, and indium tin oxide films, and efficient intra- and interband operation conditions are identified. Through this numerical framework and the FoMs, the exploration of unstudied epsilon-near-zero materials is enabled without the need for a nonlinear experiment, thereby accelerating the search for more efficient nonlinear materials and excitation conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Grain boundary structure of two-dimensional tellurium revealed by 4D STEM

The recent realization of 2D tellurium (tellurene) has allowed scientists to demonstrate an air-stable monoelemental van der Waals material with remarkable potential for applications in electronics and optoelectronics. The chiral-chain structure of ultrathin Te allows controllable electronic and optical properties due to the non-monotonic carrier mobility and an increase in electronic band-gap as the thickness is reduced. Scalable and accurate production of 2D Te-based functional devices will require detailed knowledge of structural defects and strain field distributions that can be linked to transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Complex polycation redox material interfaced with renewable porous carbon for asymmetric supercapacitors

Mixed polycation transition metal ferrites are known to exhibit unique and superior characteristics for structural, electrical, magnetic, and optical applications. Although a few binary transition metal ferrites are found to be suitable for electrochemical energy storage application, ternary transition metal ferrites are not investigated for asymmetric supercapacitors (ASCs). Mixed polycation oxides are expected to have increased active sites that can facilitate proton and electron transfer impacting the redox reactions. Specific crystal structure and associated lattice parameters as well as surface and morphological characteristics can also influence the energy storage properties. This study for the first time reports a novel complex polycation redox material, (Cu p Mn q Zn r ) x Fe y O z and renewable pinewood (PW) derived porous carbon (POC) as electrodes for ASC. Both (Cu p Mn q Zn r ) x Fe y O z and PW-POC are subjected to electrochemical characterization and used in ASC configuration with aqueous KOH electrolyte. It is anticipated that the Faradaic characteristics of (Cu p Mn q Zn r ) x Fe y O z will make it to serve as a cathode while PW-POC with capacitive behavior will act as anode in ASCs. Relatively higher specific capacitance of > 200 F/g is observed for the (Cu p Mn q Zn r ) x Fe y O z reference electrode and fabricated ASCs. Capacitance retention rate is tested in 10,000 cycles for the working electrodes whereas for ASC, the stability tests are performed over 100 charging-discharging cycles exhibiting relatively higher capacitance retention. (Cu p Mn q Zn r ) x Fe y O z appears to be a promising material for a supercapacitor.

(CupMnqZnr)xFeyOz↗
DOE OSTI2025

Order–Disorder Phase Stabilization by Pressure‐Induced Charge Transfer Enhances the Ferroelectric Photovoltaic Effect in Multiferroic BaFe 4 O 7

Abstract Multiferroic ferroelectric photovoltaic (FPV) materials, combining magnetic and ferroelectric properties, are of paramount importance for optoelectronic and photovoltaic applications. However, optimizing both the remanent polarization and the optical bandgap—key factors for enhanced FPV performance—presents a significant challenge due to their trade‐off. This work shows that pressure‐induced charge transfer between different metal sites can break this trade‐off. Above ≈20 GPa, charge transfer between different trivalent iron (Fe) sites in the multiferroic material BaFe 4 O 7 leads to Fe valence disproportionation, FeO 4 tetrahedra disorder, and Jahn–Teller distortion of FeO 6 octahedra. These changes reduce the bandgap, lower resistivity, and enhance ferroelectric polarization, resulting in a 2.5‐fold increase in photocurrent. Upon decompression, BaFe 4 O 7 retains an order–disorder structure, optimal ferroelectric and optical properties at ambient conditions. This work provides a novel pathway to simultaneously optimizing ferroelectricity and bandgap via pressure‐induced charge transfer, overcoming the traditional trade‐off in FPV materials, and offers a promising approach for developing high polarization performance, narrow‐bandgap FPV materials.

Chemistry↗
NASA NTRS1980

Structure and optical properties of evaporated films of the Cr- and V-group metals

Thin films of Cr, Mo, and W rapidly evaporated in high vacuum (5 x 10 to the -7th torr) onto room-temperature substrates show anomalously low reflectance (compared to bulk samples). From electron and X-ray diffraction and electron microscopy, the normal bcc crystal structure is found, but with very fine grains. Columnar grains about 100 A in diameter were separated by a less dense grain-boundary network about 10-A wide. The measured optical conductivity agrees with an inhomogeneous-medium model that assumes the normal crystalline conductivity for the grain interiors, with model parameters that correlate to the observed columnar grain size. In contrast, V and Nb films rapidly evaporated onto room-temperature substrates have the reflectance of bulk crystalline material. On liquid-nitrogen temperature substrates, however, V and Nb have normal bcc crystal structure but with small flat-plate grains, and the same model, with appropriate parameters, accounts for the optical conductivity. The difference between these two groups apparently depends on residual gases segregated at the grain boundaries in the Cr-group films.

Nestell, J. E., Jr.↗
NASA NTRS1999

Ultrasound Thermal Field Imaging of Opaque Fluids

We have initiated an experimental program to develop an ultrasound system for non-intrusively imaging the thermal field in opaque fluids under an externally imposed temperature gradient. Many industrial processes involve opaque fluids, such as molten metals, semiconductors, and polymers, often in situations in which thermal gradients are important. For example, one may wish to understand semiconductor crystal growth dynamics in a Bridgman apparatus. Destructive testing of the crystal after the process is completed gives only indirect information about the fluid dynamics of the formation process. Knowledge of the coupled thermal and velocity fields during the growth process is then essential. Most techniques for non-intrusive velocity and temperature measurement in fluids are optical in nature, and hence the fluids studied must be transparent. In some cases (for example, LDV (laser Doppler velocimetry) and PIV (particle imaging velocimetry)) the velocities of small neutrally buoyant seed particles suspended in the fluid, are measured. Without particle seeding one can use the variation of the index of refraction of the fluid with temperature to visualize, through interferometric, Schlieren or shadowgraph techniques, the thermal field. The thermal field in turn gives a picture of the pattern existing in the fluid. If the object of study is opaque, non-optical techniques must be used. In this project we focus on the use of ultrasound, which propagates easily through opaque liquids and solids. To date ultrasound measurements have almost exclusively relied on the detection of sound scattered from density discontinuities inside the opaque material of interest. In most cases it has been used to visualize structural properties, but more recently the ultrasound Doppler velocimeter has become available. As in the optical case, it relies on seed particles that scatter Doppler shifted sound back to the detector. Doppler ultrasound techniques are, however, not useful for studying convective fluid flow in crystal growth, because particle seeding is unacceptable and flow velocities are typically too low to be resolved, and may be even lower in microgravity conditions where buoyancy forces are negligible. We will investigate a different use of ultrasound to probe the flows of opaque fluids non-intrusively and without the use of seed particles: our goal is to ultrasonically visualize the thermal field of opaque fluids with relatively high spatial resolution. The proposed technique relies upon the variation of sound speed with temperature of the fluid. A high frequency ultra-sound pulse passing through a fluid-filled chamber will traverse the chamber in a time determined by the relevant chamber dimension and the temperature of the fluid through which the pulse passes. With high time-resolution instrumentation that compares the excitation signal with the received pulse we can detect the influence of the fluid temperature on the pulse travel time. This is effectively an interferometric system, which in its optical form is an extremely sensitive approach to measuring thermal fields in fluids. Moreover, the temperature dependence of sound velocity in liquid metals is comparable to the temperature dependence of the speed of light required for accurate interferometric thermal images in transparent fluids. With an array of transducers scanned electronically a map of the thermal field over the chamber could be produced. An alternative approach would be to use the ultrasound analog of the shadowgraph technique. In the optical version, collimated light passes through the fluid, where it is focused or defocused locally by temperature field induced variations of the index of refraction. The resulting image reveals the thermal field through the spatial pattern of light intensity variations. By analogy, an ultrasound plane wave traversing an opaque fluid sample would be also locally focused or defocused depending on the speed of sound variations, giving rise to spatial variations in sound intensity that will reveal the thermal field pattern. These approaches could be applied to any situation in which temperature differences are expected to occur, and will rapidly provide information about the flow that simply cannot be obtained by any current intrusive or non-intrusive diagnostic technique. As materials processing in microgravity matures it will become increasingly important to have available simple and versatile diagnostic tools, such as we will develop, for studying the flows of opaque fluids under thermal forcing.

Andereck, C. David↗
NASA NTRS2003

Test-Free Fracture Toughness

Computational simulation results can give the prediction of damage growth and progression and fracture toughness of composite structures. The experimental data from literature provide environmental effects on the fracture behavior of metallic or fiber composite structures. However, the traditional experimental methods to analyze the influence of the imposed conditions are expensive and time consuming. This research used the CODSTRAN code to model the temperature effects, scaling effects and the loading effects of fiberbraided composite specimens with and without fiber-optic sensors on the damage initiation and energy release rates. The load-displacement relationship and fracture toughness assessment approach is compared with the test results from literature and it is verified that the computational simulation, with the use of established material modeling and finite element modules, adequately tracks the changes of fracture toughness and subsequent fracture propagation for any fiberbraided composite structure due to the change of fiber orientations, presence of large diameter optical fibers, and any loading conditions.

Minnetyan, Levon↗
NASA NTRS2003

Test-Free Fracture Toughness

Computational simulation results can give the prediction of damage growth and progression and fracture toughness of composite structures. The experimental data from literature provide environmental effects on the fracture behavior of metallic or fiber composite structures. However, the traditional experimental methods to analyze the influence of the imposed conditions are expensive and time consuming. This research used the CODSTRAN code to model the temperature effects, scaling effects and the loading effects of fiber/braided composite specimens with and without fiber-optic sensors on the damage initiation and energy release rates. The load-displacement relationship and fracture toughness assessment approach is compared with the test results from literature and it is verified that the computational simulation, with the use of established material modeling and finite element modules, adequately tracks the changes of fracture toughness and subsequent fracture propagation for any fiber/braided composite structure due to the change of fiber orientations, presence of large diameter optical fibers, and any loading conditions.

Minnetyan, Levon↗
DOE OSTI2023

Accelerating Quantum Materials Development with Advances in Transmission Electron Microscopy

Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, superconductors, quantum dots, color center-hosting semiconductors, and other types of strongly correlated materials can exhibit exotic properties such as edge conductivity, multiferroicity, magnetoresistance, superconductivity, single photon emission, and optical-spin locking. These emergent properties arise and depend strongly on the material’s detailed atomic-scale structure, including atomic defects, dopants, and lattice stacking. In this review, we describe how progress in the field of electron microscopy (EM), including in situ and in operando EM, can accelerate advances in quantum materials and quantum excitations. We begin by describing fundamental EM principles and operation modes. We then discuss various EM methods such as (i) EM spectroscopies, including electron energy loss spectroscopy (EELS), cathodoluminescence (CL), and electron energy gain spectroscopy (EEGS); (ii) four-dimensional scanning transmission electron microscopy (4D-STEM); (iii) dynamic and ultrafast EM (UEM); (iv) complementary ultrafast spectroscopies (UED, XFEL); and (v) atomic electron tomography (AET). We describe how these methods could inform structure–function relations in quantum materials down to the picometer scale and femtosecond time resolution, and how they enable precision positioning of atomic defects and high-resolution manipulation of quantum materials. For each method, we also describe existing limitations to solve open quantum mechanical questions, and how they might be addressed to accelerate progress. Among numerous notable results, our review highlights how EM is enabling identification of the 3D structure of quantum defects; measuring reversible and metastable dynamics of quantum excitations; mapping exciton states and single photon emission; measuring nanoscale thermal transport and coupled excitation dynamics; and measuring the internal electric field and charge density distribution of quantum heterointerfaces- all at the quantum materials’ intrinsic atomic and near atomic-length scale. Finally, we conclude by describing open challenges for the future, including achieving stable sample holders for ultralow temperature (below 10K) atomic-scale spatial resolution, stable spectrometers that enable meV energy resolution, and high-resolution, dynamic mapping of magnetic and spin fields. With atomic manipulation and ultrafast characterization enabled by EM, quantum materials will be poised to integrate into many of the sustainable and energy-efficient technologies needed for the 21st century.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Coherent and Dynamic Small Polaron Delocalization in CuFeO 2

Small polarons remain a bottleneck in realizing efficient transition metal oxide devices. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain unclear. Here, we measure small polaron formation in CuFeO 2 using transient extreme ultraviolet reflection spectroscopy and compare to theoretical predictions in realistically parametrized Holstein models, demonstrating that polaron localization depends on coupling to high-frequency versus low-frequency phonon bath components. We measure small polaron formation on a comparable ∼100 fs timescale to other Fe(III) compounds. Dynamic delocalization of the polaron follows formation through a coherent lattice expansion between Fe–O layers and charge-sharing with surrounding Fe(IV) states. Simulations reveal two major factors dictate polaron formation timescales: phonon density and reorganization energy distributions between acoustic and optical modes, matching experimental findings. Our work shows how electronic-structural coupling in a polaron-host material can be leveraged to suppress polaronic effects for various applications.

Hematite↗
DOE OSTI2023

Kramers nodal lines and Weyl fermions in SmAlSi

Kramers nodal lines (KNLs) have recently been proposed theoretically as a special type of Weyl line degeneracy connecting time-reversal invariant momenta. KNLs are robust to spin orbit coupling and are inherent to all non-centrosymmetric achiral crystal structures, leading to unusual spin, magneto-electric, and optical properties. However, their existence in in real quantum materials has not been experimentally established. Here we gather the experimental evidence pointing at the presence of KNLs in SmAlSi, a non-centrosymmetric metal that develops incommensurate spin density wave order at low temperature. Using angle-resolved photoemission spectroscopy, density functional theory calculations, and magneto-transport methods, we provide evidence suggesting the presence of KNLs, together with observing Weyl fermions under the broken inversion symmetry in the paramagnetic phase of SmAlSi. We discuss the nesting possibilities regarding the emergent magnetic orders in SmAlSi. Our results provide a solid basis of experimental observations for exploring correlated topology in SmAlSi.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local measurement of bulk thermal diffusivity using photothermal radiometry

Here, an experimental methodology using photothermal radiometry is developed for the accurate measurement of bulk thermal diffusivity of nuclear fuels and materials irradiated to high doses. Under these conditions, nuclear fuels, such as uranium oxide, and moderator materials, such as graphite, become friable, which requires characterization techniques that can accommodate irregularly shaped fragments. Photothermal radiometry, a good candidate for this application, involves locally heating a sample by using a laser and measuring the temperature field by monitoring blackbody radiation. The interaction volume for this study, less than a millimeter, is carefully chosen to sample a statistically significant number of large-scale structural features, such as pores and gas filled bubbles, and is small enough that the sample fragments can be treated as a thermal half-space. The thermal diffusivity standards considered in this study cover a range of thermal diffusivities representative of both fresh and spent nuclear fuels. We also consider a sample having a porous microstructure representative of large-scale structures found in materials irradiated to high doses. Our measurement methodology circumvents complex thermal wave models that address optical diffraction, nonlinear transfer function associated with blackbody radiation, and finite sample size effects. Consequently, the large measurement uncertainty associated with modeling these effects can be avoided. While the emphasis here is on nuclear fuels and materials, this measurement approach is well suited to measure thermal transport in a variety of technologically important materials associated with advanced synthesis techniques. Examples range from small, exotic single crystals grown using hydrothermal growth techniques to additively manufactured components having complex geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Symposium MT02: Statistical Mechanics-Based Computational Tools for the Study of Phase Transformation in Complex Materials (Final Report)

Symposium MT02 brought together a diverse and interdisciplinary community of scientists specializing in Statistical Mechanics-based computational modeling to investigate phase transformations in materials exhibiting complex disordered structures. As the demand for materials with extreme performance metrics grows—from aerospace components to next-generation optical fibers—the ability to predict microstructural evolution under non-equilibrium conditions has become paramount. The primary goal of this symposium was to identify, evaluate, and discuss advanced computational tools capable of designing precise manufacturing conditions to tailor material properties efficiently. By fostering a dialogue between computational theorists and experimentalists, the symposium sought to establish new protocols for predicting how processing history—such as cooling rates or strain paths—dictates the final microstructure.

36 MATERIALS SCIENCE↗