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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Fine‐Tuning Alkyl Chains on Quinoxaline Nonfullerene Acceptors Enables High‐Efficiency Ternary Organic Solar Cells with Optimizing Molecular Stacking and Reducing Energy Loss

Abstract Material design of guest acceptor is always a big challenge for improving the efficiency of ternary organic solar cells (OSCs). Here, a pair of isomeric nonfullerene acceptors based on quinoxaline core, Qx–p‐C 7 H 8 O and Qx–m‐C 7 H 8 O, is designed and synthesized. By moving the alkoxy chain attached on side phenyl frommeta‐position topara‐position, both π–π stacking distance and crystallinity are enhanced simultaneously. They obtain the uplifted lowest unoccupied molecular orbital level. Compared to Qx–m‐C 7 H 8 O, Qx–p‐C 7 H 8 O exhibits wider absorption spectrum and higher extinction coefficient. Using D18‐Cl:N3 as host materials, the addition of guest acceptor Qx–p‐C 7 H 8 O significantly improves the power conversion efficiency (PCE) from 17.61% to 18.49% because of higher open‐circuit voltage (0.875 V) and short‐circuit current density (27.85 mA cm −2 ). This can be attributed to the faster exciton dissociation, more balanced carrier mobility, fine fiber morphology, and lower energy loss in the ternary devices. However, Qx–m‐C 7 H 8 O‐based ternary device achieves relatively low PCE of 17.17% because this device shows extremely low electron mobility. The results indicate that molecular stacking, film morphology, etc., can be effectively modulated by fine‐tuning the side chains of guest materials, which may be an effective design rule for further improving the PCE of OSCs.

Chemistry↗
DOE OSTI2024

A Recipe for a Great Meal: A Benchtop Route from Elemental Se to Superior Thermoelectric β-Ag 2 Se

The low-temperature modification of β-Ag 2 Se has proven to be useful as a near-room-temperature thermoelectric material. Over the past years, research has been devoted to interstitial, vacancy, and substitutional doping into the parent β-Ag 2 Se structure, aiming at tuning the material’s charge and heat transport properties to enhance thermoelectric performance. The transformation of β-Ag 2 Se into α-Ag 2 Se at ~134 °C and the low solubility of dopants are the main obstacles for the doping approach. Herein, we report a facile, safe, scalable, and cost-effective benchtop approach to successfully produce metal-doped β-Ag 2 Se. The doped materials display a remarkable enhancement of thermoelectric performance with a record-high peak zT of 1.30 at 120 °C and an average zT of ~1.15 in the 25–120 °C range for 0.2 at. % Zn-doped Ag 2 Se. The enhancement in zT is attributed to point defects created by Zn doping into Ag vacancies/interstitials, which enhances the scattering of phonons and tunes the charge carrier properties, leading to the significant suppression of thermal conductivity. In conclusion, the simplicity of the synthetic method developed herein and the high performance of the final products provide an avenue to produce high-quality Ag 2 Se-based thermoelectric materials.

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

Grid-to-rod fretting wear study of SiC/SiC composite accident-tolerant fuel claddings using an autoclave fretting bench test

Grid-to-rod-fretting (GTRF) in pressurized water reactors (PWRs) is known to cause wear and surface damage on the fuel claddings, potentially leading to radioactive leakage. One of the accident-tolerant fuel (ATF) concepts is to use advanced cladding materials that could withstand higher temperatures. Here, we investigated the wear behavior of candidate silicon carbide (SiC)-based composite claddings with different levels of surface finish in fretting against a commercial ZIRLO alloy grid using a unique bench-scale autoclave GTRF rig. The experiments mimicked the environment in an industrial full-assembly PWR simulator. Fretting tests were conducted with a realistic load (~0.5 N) in deionized water under a pressure of 20–23 bar at 204 °C for 100 h. While the SiC/SiC composite claddings showed significantly higher wear resistance than the commercial ZIRLO alloy cladding as expected, the smoother versions experienced surprisingly higher wear than the much softer counterface, ZIRLO grid. The wear mechanism of the SiC/SiC cladding was attributed to the SiC wear debris that was trapped at the fretting interface causing both 3-body and 2-body (embedded into the grid surface) abrasion of the cladding. Rougher SiC/SiC claddings had less material loss but caused more wear on the ZIRLO grid. Finally, pre-oxidized ZIRLO grid showed better compatibility with the SiC/SiC cladding to protect both the cladding and grid as a result of reduced wear debris trapping.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Characterization and properties of controlled nucleation thermochemical deposited (CNTD) silicon carbide

The microstructure of controlled nucleation thermochemical deposition (CNTD) - SiC material was studied and the room temperature and high temperature bend strength and oxidation resistance was evaluated. Utilizing the CNTD process, ultrafine grained (0.01-0.1 mm) SiC was deposited on W - wires (0.5 mm diameter by 20 cm long) as substrates. The deposited SiC rods had superior surface smoothness and were without any macrocolumnar growth commonly found in conventional CVD material. At both room and high temperature (1200 - 1380 C), the CNTD - SiC exhibited bend strength approximately 200,000 psi (1380 MPa), several times higher than that of hot pressed, sintered, or CVD SiC. The excellent retention of strength at high temperature was attributed to the high purity and fine grain size of the SiC deposit and the apparent absence of grain growth at elevated temperatures. The rates of weight change for CNTD - SiC during oxidation were lower than for NC-203 (hot pressed SiC), higher than for GE's CVD - SiC, and considerably below those for HS-130 (hot pressed Si3N4). The high purity, fully dense, and stable grain size CNTD - SiC material shows potential for high temperature structural applications; however problem areas might include: scaling the process to make larger parts, deposition on removable substrates, and the possible residual tensile stress.

Dutta, S.↗
DOE OSTI2025

Bi‐Continuous W‐Rich Refractory High Entropy Alloy‐Cu Composite: Toward Material Innovation of Nuclear Reactor Coolant System

Abstract Refractory high‐entropy alloys (RHEAs) are considered promising candidate materials for next‐generation nuclear reactors due to their superior mechanical strength, irradiation resistance, and thermal stability at high temperatures. However, the significant positive heat of mixing between refractory alloying elements and Cu, commonly used in cooling systems, poses challenges in forming composite structures. This study addresses the issue using a liquid metal dealloying (LMD) process. A precursor alloy (WTaVTi) with a directional dendrite‐interdendrite structure is fabricated and reacted with molten Cu at 1200 °C for 96 h. This approach produced a RHEA‐Cu composite with a stable interface between RHEA (W 31.5 Ta 30.9 V 21.4 Ti 14.3 ) and Cu, featuring a spontaneously formed W‐rich interlayer that enhances interfacial bonding. The composite showed excellent irradiation resistance, with 30% less swelling under α‐ion irradiation than pure W. It also exhibited low thermal conductivity at room temperature, but reached ≈120 W m −1 ·K −1 at ≈650 °C, surpassing pure W. This temperature‐dependent rise in κ, with a positive gradient of +0.075 W m −1 ·K − 2 , is attributed to decreasing diffuse mismatch at elevated temperatures. The large‐scale reaction and stable microstructure achieved through LMD process highlight its industrial potential. This work offers a strategy for developing high‐performance materials by combining RHEA's radiation resistance with Cu's thermal conductivity for extreme environments.

Chemistry↗
DOE OSTI2021

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗
DOE OSTI2020

Microstructural development in DED stainless steels: applying welding models to elucidate the impact of processing and alloy composition

Austenitic stainless steel microstructures produced by directed energy deposition (DED)are analogous to those developed during welding, particularly high energy density welding. To better understand microstructural development during DED, theories of microstructural evolution,which have been established to contextualize weld microstructures, are applied in this study to microstructural development in DED austenitic stainless steels. Phenomenological welding models that describe the development of oxide inclusions, compositional microsegregation, ferrite,matrix austenite grains, and dislocation substructures are utilized to clarify microstructural evolution during deposition of austenitic stainless steels. Two different alloys, 304L and 316L, arecompared to demonstrate the broad applicability of this framework for understanding microstmctural development during the DED process. Despite differences in grain morphology and solidification mode for these two alloys (which can be attributed to compositional differences),similar tensile properties are achieved. It is the fine-scale compositional segregation and dislocation structures that ultimately determine the strength of these materials. The evolution of microsegregation and dislocation structures is shown to be dependent on the rapid solidification and thermomechanical history of the DED processing method and not the composition of the starting material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evolution of intermetallic phases in an Al–Si–Ti alloy during solution treatment

A cast Al–Si–Ti alloy was solution treated at 540 °C for different periods between 0 and 72 h to understand the evolution of intermetallic phases. Only an (Al,Si) 3 Ti intermetallic phase with a low Si content was found in the as-cast alloy. The (Al,Si) 3 Ti particles were converted partly into a lamellar structure, a eutectoid phase, consisting of a Si-rich phase and an Al phase during solution treatment. The amount of the lamellar structure increased with the solution treatment time, but the composition of either constitute was kept almost unchanged regardless of the solution treatment times. The lamellar Si-rich phase is (Al,Si) 2 Ti (τ 2 ) with a TiSi 2 (C49-type) structure based on thermodynamic calculations and high-resolution TEM analyses. FCC Al phase is the product residing between the τ 2 lamellae after the completion of transformation from (Al,Si) 3 Ti to τ 2 phase. A near-rational orientation relationship (OR) between the Al and τ 2 phases is determined as Al [110]//τ 2 [100], Al ()//τ 2 [060]. The phase transformation from (Al,Si) 3 Ti to τ 2 being a result of the diffusion of Ti and Si within the original (Al,Si) 3 Ti particulates as well as the Si diffusion from the Al matrix during solution treatment is proposed. The formation of the lamellar structure in the microstructure is attributed mainly to the limited diffusivity of Ti element.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Molecular H 2 as the Reducing Agent in Low-Temperature Oxide Reduction Using Calcium Hydride

Low-temperature synthesis is crucial for advancing sustainable manufacturing and accessing novel metastable phases. Metal hydrides have shown great potential in facilitating the reduction of oxides at low temperatures, yet the underlying mechanism—whether driven by H - , H 2 , or atomic H—remains unclear. Here, in this study, we employ in situ electrical transport measurements and first- principles calculations to investigate the CaH 2 -driven reduction kinetics in epitaxial α-Fe 2 O 3 thin films. Intriguingly, samples in direct contact with or separated from CaH 2 powders exhibit similar apparent activation energies for H 2 reduction, although direct contact significantly increases the reduction rate. These findings indicate that molecular H 2 is the dominant reducing species in the low-temperature reduction of oxides using CaH 2 , with a key aspect of the hydrides' superior reducing power attributed to their ability to eliminate residual moisture. This work underscores the critical role of moisture control in enabling effective low-temperature oxide reduction for advanced material synthesis.

Wang, Jiayue [SLAC National Accelerator Laboratory↗
DOE OSTI2023

Nematic fluctuations in an orbital selective superconductor Fe 1+ y Te 1– x Se x

Fe 1+y Te 1–x Se x is characterized by its complex magnetic phase diagram and highly orbital-dependent band renormalization. Despite this, the behavior of nematicity and nematic fluctuations, especially for high tellurium concentrations, remains largely unknown. Here we present a study of both B 1 g and B 2 g nematic fluctuations in Fe 1+y Te 1–x Se x (0 ≤ x ≤ 0.53) using the technique of elastoresistivity measurement. We discovered that the nematic fluctuations in two symmetry channels are closely linked to the corresponding spin fluctuations, confirming the intertwined nature of these two degrees of freedom. We also revealed an unusual temperature dependence of the nematic susceptibility, which we attributed to a loss of coherence of the d xy orbital. Our results highlight the importance of orbital differentiation on the nematic properties of iron-based materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Temperature dependence of London penetration depth anisotropy in superconductors with anisotropic order parameters

Here, we study the effects of anisotropic order parameters on the temperature dependence of London penetration depth anisotropy γ λ ( T ) . After MgB 2 , this dependence is commonly attributed to distinct gaps on multiband Fermi surfaces in superconductors. We have found, however, that the anisotropy parameter may depend on temperature also in one-band materials with anisotropic order parameters Δ ( T , k F ) ; a few such examples are given. We have also found that for different order parameters, the temperature dependence of Δ ( T ) / Δ ( 0 ) can be represented with good accuracy by the interpolation suggested by Einzel, which simplifies considerably the evaluation of γ λ ( T ) . Of particular interest are mixed order parameters of two symmetries for which γ λ ( T ) may go through a maximum for a certain relative weight of two phases. Also, for this case we find that the ratio Δ max ( 0 ) / T c may exceed substantially the weak-coupling limit of 1.76. It, however, does not imply strong coupling; rather, it is due to significantly anisotropic angular variation of Δ .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Smart Spectral Matching (SSM)

Smart Spectral Matching (SSM) catalogs spectroscopic data and, within the platform, investigates subtle attributes of spectral signatures from Raman and infrared spectroscopic data and enables statistical identification of connections between underlying structural units and spectroscopic information, particularly in fuel cycle materials that are amorphous or a mixture of several phases. Catalogs spectroscopic data, provides UIs for machine learning training either via JupyterHub for notebooks or domain scientist-specific views, machine learning and catalog REST API Python client libraries, and ability to identify features in files uploaded using pre-trained machine learning models. This is a "service-based" architecture with multiple applications represented by each repository in the group https://github.com/smart-spectral-matching

McDonnell, Marshall [Oak Ridge National Lab. (ORNL↗
DOE OSTI2021

Recurring Planetary Debris Transits and Circumstellar Gas around White Dwarf ZTF J0328–1219

We present follow-up photometry and spectroscopy of ZTF J0328-1219, strengthening its status as a white dwarf exhibiting transiting planetary debris. Using TESS and Zwicky Transient Facility photometry, along with follow-up high-speed photometry from various observatories, we find evidence for two significant periods of variability at 9.937 and 11.2 hr. We interpret these as most likely the orbital periods of different debris clumps. Changes in the detailed dip structures within the light curves are observed on nightly, weekly, and monthly timescales, reminiscent of the dynamic behavior observed in the first white dwarf discovered to harbor a disintegrating asteroid, WD 1145+017. We fit previously published spectroscopy along with broadband photometry to obtain new atmospheric parameters for the white dwarf, with M * = 0.731 ± 0.023 M⊙, T eff = 7630 ± 140 K, and [Ca/He] = - 9.55 ± 0.12. With new high-resolution spectroscopy, we detect prominent and narrow Na D absorption features likely of circumstellar origin, with velocities 21.4 ± 1.0 km s -1 blueshifted relative to atmospheric lines. We attribute the periodically modulated photometric signal to dusty effluents from small orbiting bodies such as asteroids or comets, but we are unable to identify the most likely material that is being sublimated, or otherwise ejected, as the environmental temperatures range from roughly 400 to 700 K.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

The effect of thermal cycling on the structure and properties of a Co, Cr, Ni-TaC directionally solidified eutectic composite

A Co, Cr, Ni-TaC directionally solidified eutectic composite was subjected to thermal fatigue between 427-1093°C. The material suffered degradation in microstructure and elevated temperature mechanical properties. The loss in properties varied with the maximum cycling temperature and number of cycles. This behavior is attributed to the increasing solubility of the TaC in the matrix with temperature from 0.4% at room temperature to 2.2% at 1200°C. During the thermal cycling, the TaC is subjected to solution and reprecipitation which form serrations on the fibers since the easy growth planes of the TaC are not coincident with the fiber faces exposed to the matrix.

Composites↗
NASA NTRS1977

Industries in space to benefit mankind: A view over the next 30 years

New products, services, and energy sources are available to man through the exploitation of the useful attributes of space and space shuttle operations. Benefits include: (1) industrial fuel conservation through the use of electronic teleconferencing, high temperature turbines, and the space processing of materials; (2) improved health care through the use of biotelemetry, teleoperators, and weightless hospitals; (3) more efficient communication systems such as portable telephones, individual warning devices, and direct satellite broadcasting for educational purposes; (4) more abundant crop growth and controlled climate modification by the use of space-based reflectors to direct the light of the sun and moon to specific areas on earth; (5) solar energy utilization; and (6) reduction in radiation hazards through the use of space-based nuclear fusion reactors.

Source record↗
NASA NTRS1989

Microstructure-mechanical property relationships for Al-Cu-Li-Zr alloys with minor additions of cadmium, indium or tin

Minor amounts of cadmium, indium or tin were added to a baseline alloy with the nominal composition of Al-2.4Cu-2.4Li-0.15Zr. These elements were added in an attempt to increase the age-hardening response of the material such that high strengths could be achieved through heat-treatment alone, without the need for intermediate mechanical working. The alloy variant containing indium achieved a higher peak hardness in comparison to the other alloy variations, including the baseline material, when aged at temperatures ranging from 160 C to 190 C. Tensile tests on specimens peak-aged at 160 indicated the yield strength of the indium-bearing alloy increased by approximately 15 percent compared to that of the peak-aged baseline alloy. In addition, the yield strength obtained in the indium-bearing alloy was comparable to that reported for similar baseline material subjected to a 6 percent stretch prior to peak-aging at 190 C. The higher strength levels obtaied for the indium-bearing alloy are attributed to increased number densities and homogeneity of both the T1 and theta-prime phases, as determined by TEM studies.

Blackburn, L. B.↗
NASA NTRS1993

Resonant tunneling through mixed quasibound states in a triple-well structure

A triple-well resonant-tunneling structure made from the In(0.53)Ga(0.47)As/AlAs material system yields a broad negative differential resistance (NDR) region without the precipitous drop in current that occurs in single-well structures. This NDR characteristic is attributed to resonant tunneling through mixed quasi-bound states. A diode made from this structure is used to generate a nearly constant power of 0.5 mW up to 16 GHz.

Brown, E. R.↗
NASA NTRS1995

Optical spectroscopy of carbon-rich proto-planetary nebulae

In this paper, we present a medium-resolution (3 A) spectroscopic study of six proto-planetary nebulae (PPN), post-asymptotic giant branch (AGB) objects with large infrared excesses. All six are found to display the spectra of G supergiants. However, they also show molecular carbon features, C2 and in most cases C3, and strong absorption lines due to s-process elements. Other evidences of a carbon-rich nature are found in published molecular-line millimeter emissions (CO and HCN) and 3.3 micrometer features attributed to polycyclic aromatic hydrocarbons. These properties are all in accord with what one would expect in a post-AGB star in which carbon-rich materials formed in thermal pulses is dredged up to the surface of a mass-losing object. A correlation is found between the presence of molecular C2 absorption and the presence of the unidentified 21 micrometer emission feature. This strengthens the suggestion that carbon is a major component of the molecule producing this unidentified feature. Four additional proto-planetary nebulae which share some of these properties are also discussed.

Hrivnak, Bruce J.↗