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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 OSTI2024

First-Principles Calculations of the Electrical Conductivity of Carbon Nanotubes Functionalized with Copper and Nitrogen: Implications for Electronics, Energy Storage, and Nanodevices

In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using first-principles-based approaches, we study the electronic structure, phonon dispersion, and electron–phonon scattering to understand the finite-temperature electrical transport properties in CNTs. Our study covers both prototypical metallic and semiconducting CNTs, with special emphasis on the influence of typical defects such as vacancies and the incorporation of copper or nitrogen, such as pyridinic N, pyrrolic N, graphitic N, and oxidized N. Our theoretical study shows significant improvements in the electrical conduction properties of copper-CNT composites, especially when semiconducting CNTs are functionalized with nitrogen. Doping is found to cause significant changes in the electronic density of states near the Fermi level, which affects the electrical conductivity. Calculations show that certain types of functional groups, such as N-pyrrolic, result in more than 30-fold increase in the conductivity of semiconducting CNTs compared to Cu-incorporated CNTs alone. For metallic CNTs, the conductivity is in agreement with existing experimental data, and our prediction of significant increases in conductivity with N-pyrrolic functional group is consistent with recent experimental results, demonstrating the effectiveness of doping in modifying conductivity. In conclusion, our study provides valuable insight into the electronic properties of doped CNTs and contributes to the development of ultrahigh conductivity CNT composites.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Oxidation processes in magneto-optic and related materials

The surface oxidation processes of thin films of magneto-optic materials, such as the rare-earth transition metal alloys have been studied, starting in ultrahigh vacuum environments, using surface analysis techniques, as a way of modeling the oxidation processes which occur at the base of a defect in an overcoated material, at the instant of exposure to ambient environments. Materials examined have included FeTbCo alloys, as well as those same materials with low percentages of added elements, such a Ta, and their reactivities to both O2 and H2O compared with materials such as thin Fe films coated with ultrathin adlayers of Ti. The surface oxidation pathways for these materials is reviewed, and XPS data presented which indicates the type of oxides formed, and a critical region of Ta concentration which provides optimum protection.

Lee, Paul A.↗
DOE OSTI2025

Spatially Aligned Binary Single-Site Catalyst on Defective SiO 2 for Cascading Reactions

Capitalizing on the success of single-atom catalysts (SACs), dual-atom catalysts (DACs) have emerged as a new frontier in heterogeneous catalysis. However, most SACs and DACs studies seek to uniformly distribute the catalytic sites on the support material, which can hinder their effectiveness in intricate multistep cascading reactions. Particularly, it is a grand challenge to precisely control the spatial distribution of two different single sites forming binary sites so that reactants and intermediates contact the catalytic sites in the exact sequence required by the reaction steps. Here, in this work, we report a new type of binary single-site catalyst, Cu 1 –Zr 1 @SiO 2 , with Cu 1 and Zr 1 sites spatially aligned with the reaction sequence of the cascade reactions. The catalyst is synthesized by a modified reverse microemulsion approach, with single Cu sites anchored by nonbridging oxygen hole centers, which were induced by doping single Zr sites into SiO 2 . Low-energy ion scattering spectroscopy (LEIS) reveals that the outermost surface of the catalyst contains only Cu single sites, while the Zr sites are dispersed in the bulk. The catalytic performance is demonstrated in ethanol conversion to butenes, a model cascade reaction which includes ethanol dehydrogenation and aldol condensation steps. The precisely spatially controlled binary sites enable ethanol to first undergo dehydrogenation to acetaldehyde on Cu sites, followed by aldol condensation of acetaldehyde on Zr sites. As a result, C 3+ olefins selectivity as high as 77.0% (56.0% selectivity of butenes) is achieved by suppressing ethylene formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Native Defect Related Optical Properties of ZnGeP2

We present photoluminescence, photoconductivity, and optical absorption spectra for ZnGeP2 crystals grown from the melt by gradient freezing and from the vapor phase by high pressure physical vapor transport (HPVT). A model of donor and acceptor related subbands in the energy gap of ZnGeP2 is introduced that explains the experimental results. The emission with peak position at 1.2 eV is attributed to residual disorder on the cation sublattice. The lower absorption upon annealing is interpreted in terms of both the reduction of the disorder on the cation sublattice and changes in the Fermi level position. The n-type conductivity of ZnGeP2 Crystals grown under Ge-deficient conditions by the HPVT is related to the presence of additional donor states.

Dietz, N.↗
NASA NTRS1985

The Strength and Characteristics of VPPA Welded 2219-T87 Aluminum Alloy

A study of the variable polarity plasma arc (VPPA) welding process and those factors that control the structure and properties of VPPA welded aluminum alloy 2219-T87 was conducted. The importance of joint preparation, alignment of parts and welding process variables are already established. Internal weld defects have been eliminated. However, a variation of properties was found to be due to the size variation of interdendritic particles in the fusion zone. These particles contribute to the void formation process, which controls the ultimate tensile strength of the welded alloy. A variation of 150 microns in particle size correlated with a 10 ksi variation of ultimate tensile strength. It was found that all fracture surfaces were of the dimple rupture type, with fracture initiating within the fusion zone.

Jemian, W. A.↗
NASA NTRS1981

Solar cell anomaly detection method and apparatus

A method is provided for detecting cracks and other imperfections in a solar cell, which includes scanning a narrow light beam back and forth across the cell in a raster pattern, while monitoring the electrical output of the cell to find locations where the electrical output varies significantly. The electrical output can be monitored on a television type screen containing a raster pattern with each point on the screen corresponding to a point on the solar cell surface, and with the brightness of each point on the screen corresponding to the electrical output from the cell which was produced when the light beam was at the corresponding point on the cell. The technique can be utilized to scan a large array of interconnected solar cells, to determine which ones are defective.

Miller, Emmett L.↗
NASA NTRS1999

Development of Thermal Barriers for Solid Rocket Motor Nozzle Joints

The Space Shuttle solid rocket motor case assembly joints are sealed using conventional 0-ring seals. The 5500+F combustion gases are kept a safe distance away from the seals by thick layers of insulation. Special joint-fill compounds are used to fill the joints in the insulation to prevent a direct flowpath to the seals. On a number of occasions. NASA has observed in several of the rocket nozzle assembly joints hot gas penetration through defects in the joint- fill compound. The current nozzle-to-case joint design incorporates primary, secondary and wiper (inner-most) 0-rings and polysulfide joint-fill compound. In the current design, 1 out of 7 motors experience hot gas to the wiper 0-ring. Though the condition does not threaten motor safety, evidence of hot gas to the wiper 0-ring results in extensive reviews before resuming flight. NASA and solid rocket motor manufacturer Thiokol are working to improve the nozzle-to-case joint design by implementing a more reliable J-leg design and a thermal barrier, This paper presents burn-resistance, temperature drop, flow and resiliency test results for several types of NASA braided carbon-fiber thermal barriers. Burn tests were performed to determine the time to burn through each of the thermal barriers when exposed to the flame of an oxy-acetylene torch (5500 F), representative of the 5500 F solid rocket motor combustion temperatures. Thermal barriers braided out of carbon fibers endured the flame for over 6 minutes, three times longer than solid rocket motor burn time. Tests were performed on two thermal barrier braid architectures, denoted Carbon-3 and Carbon-6, to measure the temperature drop across and along the barrier in a compressed state when subjected to the flame of an oxyacetylene torch. Carbon-3 and Carbon-6 thermal barriers were excellent insulators causing temperature drops through their diameter of up to a 2800 and 2560 F. respectively. Gas temperature 1/4" downstream of the thermal barrier were within the downstream Viton 0-ring temperature limit of 600 F. Carbon-6 performed extremely well in subscale rocket "char" motor tests when subjected to hot gas at 3200 F for an 11 second rocket firing, simulating the maximum downstream joint cavity fill time. The thermal barrier reduced the incoming hot gas temperature by 2200 F in an intentionally oversized gap defect, spread the incoming jet flow, and blocked hot slag, thereby offering protection to the downstream 0-rings.

Steinetz, Bruce M.↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput and data-driven search for stable optoelectronic AMSe 3 materials

The rapid advancement in emerging optoelectronic technologies demands highly efficient, affordable, and ecofriendly materials. In this context, ternary chalcogenides, especially ternary selenides, show early promise as a material class due to their stability and remarkable electronic, optical, and transport properties. In this work, we integrate first-principles-based high-throughput computations with machine learning (ML) techniques to predict the thermodynamic stability and optoelectronic properties of 920 valency-satisfied selenide compounds. Through investigating polymorphism, our study reveals the edge-sharing orthorhombic Pnma phase (NH 4 CdCl 3 -type) as the most stable structure for most ternary selenides. High-fidelity supervised ML models are trained and tested to accelerate stability and band gap predictions. These data-driven models pin down the most influential features that dominantly control key material characteristics. The multistep high-throughput computations identify the ternary selenides with optimal direct band gaps, light carrier masses, and strong optical absorption edges. The extensive materials screening considering phase stability, toxicity, and defect tolerance, finally identifies the seven most suitable candidates for photovoltaic applications. Two of these final compounds, SrZrSe 3 and SrHfSe 3 , have already been synthesized in a single-phase form, with the latter showing an optically suitable band gap, aligning well with our findings. The non-adiabatic molecular dynamics reveal sufficiently long photoexcited charge carrier lifetimes (on the order of nanoseconds) in some of these selected selenide materials, indicating their exciting characteristics. Overall, our study suggests a robust in silico framework that can be extended to screen large datasets of various material classes for identifying promising photoactive candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data

Identifying the diffusion path of point defects is a critical step in understanding their evolution and the mechanisms of related phenomena. Defect diffusion occurs at small length and time scales, with impacts on material properties that may continue to evolve over ns to μs, ms, and the continuum scale (s, min, etc., and cm, m, etc.). The time scale accessible to molecular dynamics (MD) simulations is limited by small step sizes, typically in the fs range. Thus, surrogate models of MD simulations through machine learning (ML)-based algorithms are of great interest, especially for complex systems such as high entropy alloys (HEAs). In this work, dynamics governing vacancy migration in HEA were approximated with graph convolutional network (GCN) models as ansatzes for kinetic Monte Carlo (KMC) rate catalogs. Network design considered that diffusion in crystalline solids generally depends on interactions between defects and their immediate neighbor atoms. Graphs represented the vacancy surroundings, MD-generated trajectories provided training and comparison datasets, and unsupervised GCN models approximated interatomic dynamics governing vacancy migration in HEAs as ansatzes for KMC. A proof-of-concept model trained on MD data for the Fe, Ni, Cr, Co, and Cu HEA environment was used with two different neighbor interactions to assess the feasibility of training a GCN to predict vacancy defect transition rates in the HEA environment. The resulting setup rapidly generated MD-formatted synthetic trajectories based on dynamics learned from the MD training set, with a time acceleration of roughly two orders of magnitude and a similar diffusion coefficient to MD observations. Additionally, Nudged Elastic Band (NEB) calculations were performed on randomly generated FeNiCrCoCu HEA structures to determine vacancy migration barriers across nearest-neighbor sites. Transition probabilities for each jump, categorized by atomic type, were extracted from these calculations. NEB-based and GCN-based approaches led to similar outcomes.

Reimer, C↗
NASA NTRS1993

Nondestructive characterization of the elastic constants of fiber reinforced composites

Composite structural components may be subjected to a variety of defects resulting in a sharp reduction in their load carrying capacity or even catastrophic failure. Thus, it is extremely important to have the means to monitor the degradation suffered by critical components of a structure for safe operation during its service life. A nondestructive method based on ultrasonics has recently been developed for the quantitative evaluation of composite structural components during service. The experimental part of the technique uses a two-transducer, pitch-catch type arrangement to generate a variety of elastic waves within the specimen immersed in water. The recorded reflection data are then analyzed by means of a theoretical model to back out the relevant properties. In this paper the method is applied to determine the stiffness constants of unidirectional graphite/epoxy materials. The measurements are shown to be efficient and sufficiently accurate so that it can be used for early detection of material degradation in composite structural elements during service.

Mal, Ajit K.↗
NASA NTRS2006

Effect of Inductance and Requirements for Surge Current Testing of Tantalum Capacitors

Surge current testing is considered one of the most important techniques to evaluate reliability and/or screen out potentially defective tantalum capacitors for low-impedance applications. Analysis of this test, as it is described in the MIL-PRF-55365 document, shows that it does not address several issues that are important to assure adequate and reproducible testing. This work investigates the effect of inductance of the test circuit on voltage and current transients and analyzes requirements for the elements of the circuit, in particular, resistance of the circuit, inductance of wires and resistors, type of switching devices, and characteristics of energy storage bank capacitors. Simple equations to estimate maximum inductance of the circuit to prevent voltage overshooting and minimum duration of charging/discharging cycles to avoid decreasing of the effective voltage and overheating of the parts during surge current testing are suggested.

Teverosky, Alexander↗
NASA NTRS2014

Novel Overhang Support Designs for Powder-Based Electron Beam Additive Manufacturing (EBAM)

NASA Marshall Space Flight Center, in collaboration with the University of Alabama, has developed a contact-free support structure used to fabricate overhang-type geometries via EBAM. The support structure is used for 3-D metal-printed components for the aerospace, automotive, biomedical and other industries. Current techniques use support structures to address deformation challenges inherent in 3-D metal printing. However, these structures (overhangs) are bonded to the component and need to be removed in post-processing using a mechanical tool. This new technology improves the overhang support structure design for components by eliminating associated geometric defects and post-processing requirements.

Nabors, Sammy A.↗
NASA NTRS2003

Thermo-Electron Ballistic Coolers or Heaters

Electronic heat-transfer devices of a proposed type would exploit some of the quantum-wire-like, pseudo-superconducting properties of single-wall carbon nanotubes or, optionally, room-temperature-superconducting polymers (RTSPs). The devices are denoted thermo-electron ballistic (TEB) coolers or heaters because one of the properties that they exploit is the totally or nearly ballistic (dissipation or scattering free) transport of electrons. This property is observed in RTSPs and carbon nanotubes that are free of material and geometric defects, except under conditions in which oscillatory electron motions become coupled with vibrations of the nanotubes. Another relevant property is the high number density of electrons passing through carbon nanotubes -- sufficient to sustain electron current densities as large as 100 MA/square cm. The combination of ballistic motion and large current density should make it possible for TEB devices to operate at low applied potentials while pumping heat at rates several orders of magnitude greater than those of thermoelectric devices. It may also enable them to operate with efficiency close to the Carnot limit. In addition, the proposed TEB devices are expected to operate over a wider temperature range

Choi, Sang H.↗
NASA NTRS1974

Temperature emission spectrum of exoelectrons of lunar regolith

Thermostimulated exoelectronic emission of eight fragments of regolith returned by the Soviet Luna 16 automatic station was studied. The nature of the exoemission glove-curves was determined by particle type. Fragments of breccia, sinter, slag, anorthosite, glass plate, and leucocratic gabbro after the first heating disclosed a single exoemission maximum, whose temperature position is in the range 115 to 200 C. The data obtained indicate the complex and inhomogeneous energy structure of some regolith fragments. The presence of surface states capable of forming sorptive bonds can be assumed for most particles. The exoemission of anorthosite, olivine, and the glass spherule is due to the presence of formation defects at their surfaces.

Mints, R. I.↗
DOE OSTI2025

Impact of Arsenic- and Indium-Terminated InGaAs Stressors on Carrier Confinement, Strain, Defects, and Transport Properties of Tensile-Strained Ge

Device-quality tensile-strained Ge (ε-Ge) grown on a large bandgap semiconductor with superior electrical and optical carrier confinement is essential for group-IV-based optoelectronics. Properties of ε-Ge active layers synthesized on In 0.24 Ga 0.76 As buffers with two different surface terminations─arsenic-rich and indium-rich─were experimentally demonstrated, highlighting the factors not considered in theoretical calculations. High-resolution X-ray diffraction and Raman spectroscopy analyses of these ε-Ge/In 0.24 Ga 0.76 As heterostructures confirmed the fully strained (1.6%) and partially relaxed (0.82%) nature of the ε-Ge bonded with arsenic-terminated (Ge As-terminated ) and indium-terminated (Ge In-terminated ) In 0.24 Ga 0.76 As stressors, respectively. High-resolution cross-sectional transmission electron microscopy showed a coherent, sharp, and fully strained ε-Ge/In 0.24 Ga 0.76 As heterointerface in the Ge As-terminated heterostructure, whereas microtwin defects were present in the Ge In-terminated heterostructure. These heterostructures were further characterized by evaluating the minority carrier lifetimes, high for Ge As-terminated (525 ns) and low for Ge In-terminated (69 ns), using the photoconductive decay technique. Moreover, band alignment was constructed using X-ray photoelectron spectroscopy, where the Ge As-terminated heterostructure revealed that both holes and electrons were confined within the ε-Ge active layer as a type-I band alignment with ΔE V, As-terminated = 0.22 eV and ΔE C,As-terminated = 0.38 eV. On the other hand, the Ge In-terminated heterostructure exhibited a type-II band alignment with ΔE V,In-terminated = – 0.02 eV and ΔE C,In-terminated = 0.53 eV. Furthermore, the magnetotransport properties revealed high mobility (321 cm 2 /(V s)) with single-electron transport in Ge As-terminated heterostructure and low mobility (3.34 cm 2 /(V s)) with multihole transport in the Ge In-terminated heterostructure. Therefore, preferring the ε-Ge on the arsenic-rich surface of In 0.24 Ga 0.76 As stressor over the indium-rich surface during material synthesis offers device-quality materials with high carrier lifetime and superior carrier confinement, which can provide an opportunity to fabricate efficient group-IV-based optoelectronic devices.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Delayed translational silencing of ceruloplasmin transcript in gamma interferon-activated U937 monocytic cells: role of the 3' untranslated region

Ceruloplasmin (Cp) is an acute-phase protein with ferroxidase, amine oxidase, and pro- and antioxidant activities. The primary site of Cp synthesis in human adults is the liver, but it is also synthesized by cells of monocytic origin. We have shown that gamma interferon (IFN-gamma) induces the synthesis of Cp mRNA and protein in monocytic cells. We now report that the induced synthesis of Cp is terminated by a mechanism involving transcript-specific translational repression. Cp protein synthesis in U937 cells ceased after 16 h even in the presence of abundant Cp mRNA. RNA isolated from cells treated with IFN-gamma for 24 h exhibited a high in vitro translation rate, suggesting that the transcript was not defective. Ribosomal association of Cp mRNA was examined by sucrose centrifugation. When Cp synthesis was high, i.e., after 8 h of IFN-gamma treatment, Cp mRNA was primarily associated with polyribosomes. However, after 24 h, when Cp synthesis was low, Cp mRNA was primarily in the nonpolyribosomal fraction. Cytosolic extracts from cells treated with IFN-gamma for 24 h, but not for 8 h, contained a factor which blocked in vitro Cp translation. Inhibitor expression was cell type specific and present in extracts of human cells of myeloid origin, but not in several nonmyeloid cells. The inhibitory factor bound to the 3' untranslated region (3'-UTR) of Cp mRNA, as shown by restoration of in vitro translation by synthetic 3'-UTR added as a "decoy" and detection of a binding complex by RNA gel shift analysis. Deletion mapping of the Cp 3'-UTR indicated an internal 100-nucleotide region of the Cp 3'-UTR that was required for complex formation as well as for silencing of translation. Although transcript-specific translational control is common during development and differentiation and global translational control occurs during responses to cytokines and stress, to our knowledge, this is the first report of translational silencing of a specific transcript following cytokine activation.

NASA Discipline Regulatory Physiology↗
DOE OSTI2025

Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

High entropy alloys (HEAs) are a promising class of materials with remarkable mechanical and catalytic properties. Among these, the quinary CrMnFeCoNi alloy (also called “Cantor alloy”) has attracted considerable attention given its thermodynamic stability and remarkable mechanical properties under different temperatures. Given that various degradation mechanisms involve multiple contaminants, such as hydrogen and water in hydrogen embrittlement and surface poisoning, respectively, understanding their interactions with the Cantor alloy is critical for its practical applications as structural, nuclear, or hydrogen storage material. In this work, we perform first-principles calculations based on Density Functional Theory (DFT) to investigate such interactions when considering various microstructures, including bulk materials and those containing certain defects, such as grain boundaries, stacking faults, and vacancies. We also employ Global Sensitivity Analysis to identify the importance of different factors in the stability of the impurities. We find that the accuracy of the H formation energy is significantly affected by spin polarization and chemical short-range order. The study also identifies a strong tendency for hydrogen interstitials to segregate to Σ5(210)/[001] symmetric tilt grain boundary, even when H concentrations are high, suggesting that a certain type of grain boundaries acts as H sinks within the alloy. Further, this result is reinforced by the low formation energy of vacancy-hydrogen complexes, which can contain multiple hydrogen atoms. Finally, the surface reactivity analysis reveals that the adsorption energy of oxygen and hydroxyl groups is highly sensitive to the specific metal atom involved in the binding, with a clear preference for chromium atoms, which could have implications for the alloy’s oxidation and corrosion behavior.

36 MATERIALS SCIENCE↗