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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revisiting point defect thermodynamics in group IVB and VB transition metal carbides

We present a comprehensive re-examination of point defect thermodynamics in group IVB and VB transition metal carbides (TMCs) with the rocksalt structure using a combination of density functional theory (DFT) calculations and a statistical mechanical Wagner-Schottky model within the canonical ensemble. The most stable configurations of point defects were discovered using basin-hopping global optimization, driven by either a machine learning interatomic potential (MLIP) or DFT. A key finding is the identification of previously unreported dicarbon antisites—a C–C dimer occupying a metal site—as the structural (constitutional) defects on the carbon-rich side of stoichiometry in all group IVB and VB TMCs except TaC. Furthermore, dicarbon antisite-containing thermal defect complexes, such as quadruple and interbranch defects, can dominate in TMCs under specific stoichiometric and temperature conditions. In conclusion, by incorporating dicarbon antisites into the defect landscape, this work provides a revised understanding of the thermodynamics of point defects in TMCs.

Carbides↗
DOE OSTI2013

Optimization of a hybrid exchange-correlation functional for silicon carbides

A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab-initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 -1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.

Defects↗
DOE OSTI2015

Enhancement of oxidation resistance of graphite foams by polymer derived-silicon carbide coating for concentrated solar power applications

Graphite foam with extremely high thermal conductivity has been investigated to enhance heat transfer of latent heat thermal energy storage (LHTES) systems. However, the use of graphite foam for elevated temperature applications (>600 °C) is limited due to poor oxidation resistance of graphite. In the present study, oxidation resistance of graphite foam coated with silicon carbide (SiC) was investigated. A pre-ceramic polymer derived coating (PDC) method was used to form a SiC coating on the graphite foams. Post coating deposition, the samples were analyzed by scanning electron microscopy and energy dispersive spectroscopy. The oxidation resistance of PDC-SiC coating was quantified by measuring the weight of the samples at several measuring points. The experiments were conducted under static argon atmosphere in a furnace. After the experiments, oxidation rates (%/hour) were calculated to predict the lifetime of the graphite foams. The experimental results showed that the PDC-SiC coating could prevent the oxidation of graphite foam under static argon atmosphere up to 900 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Boron carbide amorphous solid with tunable band gap

Boron carbide B x C (x = 1/6 – 10) powders were synthesized through a microwave-assisted carbothermic reduction reaction as a potential clean energy material. Their crystallographic structures and optical properties were characterized. X-ray diffraction and electron diffraction indicated that the synthesized B x C powders were amorphous. Electron energy-loss spectroscopy demonstrated that the composition of boron and carbon was in amorphous materials, and their chemical bonding were disclosed from Raman scattering spectroscopy. Here, UV-vis absorption spectroscopy indicated that the bandgap of the bulks varied from 2.30 eV to 3.90 eV, tuned by the boron/carbon element ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Transition metal carbides and nitrides as catalysts for thermochemical reactions

Transition metal carbides and nitrides (TMCs and TMNs) have attracted much attention due to their unique physical and chemical properties brought by the incorporation of interstitial carbon and nitrogen into the crystal lattice of the parent metals. Recent advances in utilizing TMCs and TMNs have revealed their intriguing catalytic properties in many industrially important reactions, including heteroatom removal, CO 2 activation, alcohol reforming, and water–gas shift reactions. The promising activity, selectivity, and stability of TMCs and TMNs, either as catalysts or as supports for other metals, are often attributed to their strong interactions with the adsorbates, tunable surface properties, as well as the synergy with supported metals. This review summarizes the synthesis and characterization of TMC and TMN model surfaces and powder catalysts, and uses several case studies to demonstrate their unique catalytic properties in these important reactions. Finally, a discussion is also provided regarding the challenges and opportunities associated with the utilization of TMCs and TMNs in thermocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electric current–assisted direct joining of silicon carbide

Conventional direct joining technologies are difficult to use with silicon carbide (SiC) materials, especially for fiber composite forms of SiC, because of the harsh conditions required. Therefore, to reduce the temperature and/or process time required for the direct joining process, an electric current–assisted joining (ECAJ) method was studied. Joining of low–resistivity grade, nitrogen doped β-SiC was demonstrated at a relatively low nominal temperature of 1750 °C with a 10 min hold by enhancing the passage of current through the material. The joining mechanism is discussed in terms of localized overheating and accelerated self-diffusion at the interface. In the case of joining at 2160 °C for 1 min, rapid crystal growth of textured SiC was found at the interface. This study indicates that rapid ECAJ-based direct joining is a practical and appropriate method for joining SiC-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electron diffraction radial distribution function analysis of amorphous boron carbide synthesized by ion beam irradiation and chemical vapor deposition

Amorphous boron carbide (a-BxC) networks consist of light elements, and their low atomic scattering factors makes structural analysis by x-ray diffraction difficult. Electron diffraction has an advantage of detecting the light elements, because of the strong interaction between the matter and electrons. In this work, we prepared a-BxC by ion beam technologies and plasma-enhanced chemical vapor deposition, and characterized their structures via atomic pair-distribution functions derived from electron diffraction intensity profiles. It was found that a pentagonal pyramid is the most favorable cluster in a-B4C generated by ion irradiation, while C—C homonuclear bonds were formed in the deposited a-B x C thin film. X-ray photoemission spectroscopy revealed that the a-BxC thin film possesses more carbon than B 4 C, which is responsible for the formation of the homonuclear bonds.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Radiation stable, hybrid, chemical vapor infiltration/preceramic polymer joining of silicon carbide components

Here, this paper reports on a nuclear-grade joining material for bonding of silicon carbide-based components. The joint material is fabricated via a hybrid preceramic polymer, chemical vapor infiltration process. The joint is comprised entirely of β-SiC and results in excellent mechanical and permeability performance. The joint strength, composition, and microstructure have been characterized before and after irradiation to 4.5 dpa at 730 °C in the High Flux Isotope Reactor. The hybrid preceramic polymer-chemical vapor infiltrated joint exhibited complete retention of shear strength and no evidence of microstructural evolution or damage was detected following irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Production of 28 μm zirconium carbide kernels using the internal gelation process and microfluidics

Studies using internal gelation and microfluidics have shown that the production of sintered spheres with diameters below 200 mm is possible. The addition of carbon can be problematic because of slow flow rates (100 mL/min) and long run times (4 h). However, we report a solution of dispersed carbon, Cabot’s TPX-101, was successfully used with solutions of zirconyl nitrate, urea, and hexamethylenetetramine to make zirconium microspheres with carbon. A simple carbothermic reduction using a maximum temperature of 2073 K and ultrahigh purity argon produced zirconium carbide kernels with an average diameter of 28 mm and a standard deviation of 2.3 mm.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Additive manufacturing of silicon carbide for nuclear applications

Additive manufacturing (AM) is a rapidly evolving technology being considered for nuclear applications. A special focus on AM to fabricate nuclear-grade silicon carbide (SiC) is explored in this paper. First, we present currently available AM processing options for SiC. AM methods commonly used for other ceramics, in which the feedstocks are forms of polymers, powders, and/or reactive chemical vapors, are also applicable to SiC. SiC phases are formed by pyrolysis of pre-ceramic polymer, direct reaction of powder precursors, sintering of SiC powders, or chemical vapor deposition/infiltration. Second, we discuss how the different microstructures of SiC materials fabricated by various processing methods affect their behavior in nuclear environments. Third, we discuss state-of-the-art AM technologies for the fabrication of relatively pure SiC, which show great potential to retain its strength under neutron irradiation: (1) binder jet printing followed by chemical vapor infiltration, (2) laser chemical vapor deposition, and (3) selective laser sintering of SiC powders.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Embedded Sensors in Additively Manufactured Silicon Carbide

Silicon carbide (SiC) components are being considered for a wide range of nuclear applications due to their high-temperature strength retention, low neutron absorption, chemical inertness, and dimensional stability under neutron irradiation. However, machining and joining of SiC components have traditionally limited its application to relatively simple geometries. Recent work has demonstrated additive manufacturing of complex, high-purity, crystalline SiC components using a combination of binder jet printing and densification via chemical vapor infiltration (CVI). The process lends itself to embedding of fuel, absorbers, moderators, and sensors at strategic locations within a component. The latter could allow for enhanced in situ performance monitoring of limiting fuel temperatures, self-shielded neutron flux, and potentially spatially distributed strain within complex SiC components if sensors can be successfully embedded during CVI. This work describes (1) methods for embedding sensors; (2) thermodynamic analyses and material compatibility testing for identifying sensors capable of surviving high temperatures and exposure to hydrogen and hydrogen chloride during CVI; and (3) nuclear applications for embedded sensors, including potential failure modes during fabrication and during reactor operation. Molybdenum-sheathed thermocouples were successfully embedded in a complex SiC component, whereas niobium-sheathed high-temperature irradiation-resistant thermocouples started to drift as soon as the reactant gases were introduced and ultimately failed during CVI due to severe constrained expansion, potentially resulting from niobium hydride formation in the low-temperature region of the CVI system. Optical fibers were successfully embedded in SiC, but further work is needed to protect the fragile fiber leads after their protective coatings are removed during CVI.

thermocouples↗
DOE OSTI2023

Diffusion study of uranium mononitride/zirconium carbide composite for space nuclear propulsion

Here, the next generation of space exploration will require extensive developments in rocket technology. Space nuclear propulsion is of interest due to its high fuel density and power, however, it also has high temperature and stability demands. This study examines a uranium nitride/zirconium carbide ceramic-ceramic particle composite as a potential fuel for these missions. Based on the constituent properties, this fuel composite is expected to be highly thermally efficient and resistant to the hot hydrogen propellant. One of the main concerns with this composite is unknown diffusion behavior between UN and ZrC over time. Diffusion couples and composites were used to determine how these constituents will behave when left in contact at high temperatures. UN and ZrC were found to have limited but observable diffusion at the phase boundary. The resulting phase is a UZr(CN) quaternary phase. UZr(CN) has been examined for other high temperature and gas nuclear reactors with preliminary success; however, there lacks sufficient data to fully qualify this phase. Based on the limited information available, the resultant quaternary phase could be deemed acceptable and even provide better adhesion for the fuel particles (UN) to the matrix (ZrC).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Resilience of uranium mononitride/zirconium carbide composites and uranium-zirconium carbonitride in hot hydrogen for nuclear thermal propulsion

Nuclear thermal rockets require fuels capable of withstanding flowing hydrogen propellant up to 3200 K. Presently, there has not been a fuel type that reliably operates at these conditions. A promising candidate anticipated to endure this demanding environment is a ceramic-ceramic composite comprising of uranium mononitride and zirconium carbide. Further, this investigation assesses the behavior and resilience of variations of this composite and its resultant homogenized form (uranium-zirconium carbonitride) under two hot hydrogen conditions (2273 K and 3000 K). The findings revealed that composites that homogenize into UZrCN exhibit superior structural integrity in hydrogen compared to heterogeneous counterparts. Consequently, this study underscores the potential of homogenized uranium-zirconium carbonitride for enhanced performance in nuclear thermal propulsion applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Mobility assessment of the BCC and carbide phases in the C-Nb, C-U and Nb-U systems

Uranium carbides with refractory metal additions are considered for Gen IV nuclear reactors and nuclear thermal propulsion as fuels for their high-temperature and corrosion resistant properties. Understanding kinetic effects that dictate microstructural evolution during fabrication and operating conditions is essential to advance technological development of these fuels. This work presents the development of an atomic mobility database for C-Nb-U systems based off available experimental data supported with ab-initio methods. The mobility assessments and uncertainty quantification (using Markov chain Monte Carlo) were conducted in the Kawin software. Carbon diffusion is considered dominant, as metal diffusion is much slower, with niobium diffusion being even slower and rate limiting than uranium metal. We provide a comprehensive and self-consistent thermo-kinetic database that is validated by diffusion couple simulations through Kawin. In conclusion, this enables prediction of microstructural and phase evolution critical for the development and lifetime assessment of next generation nuclear fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

Dy{sub 0.64}{l_brace}Dy{sub 5}[Fe{sub 2}C{sub 9}]{r_brace}: A complex carbide with a composite structure

The ternary carbide Dy{sub 5.64}[Fe{sub 2}C{sub 9}] has been prepared by high temperature synthesis from the elements. The compound forms as a composite structure with two partial structures, {l_brace}Dy{sub 5}[Fe{sub 2}C{sub 9}]{r_brace} and {l_brace}Dy{sub 0.64}{r_brace} crystallizing in space groups Pnam and Pbam, respectively. The lattice parameters a=2934.63(9) pm and b=1263.63(5) pm for the two partial structures are identical, whereas the c lattice parameters for {l_brace}Dy{sub 5}[Fe{sub 2}C{sub 9}]{r_brace} (c{sub H}=504.14(3) pm) and {l_brace}Dy{sub 0.64}{r_brace} (c{sub G}=1056.01(5) pm) are different. This gives rise to a modulated structure in the (3+1)D superspace group Pnam(00g) with q=c{sub H}/c{sub G}=0.4775. The refinement converged to R(F) values below 0.055 for each partial structure using harmonic and Crenel functions. The compound is a bad metallic conductor and represents a new structure type composed of Dy{sup 3+} species embedded in a matrix of discrete planar FeC(C{sub 2}){sub 2} units and edge-sharing Fe(C{sub 2}){sub 4} tetrahedra forming infinite chains Fe(C{sub 2}){sub 4/2} running along the c axis. - Graphical abstract: Dy guest atoms (green) within an carbon octahedral channel of the modulated structure together with a tetrahedral Fe(C{sub 2}){sub 4/2} chain and triangular planar FeC(C{sub 2}){sub 2} groups in the crystal structure of Dy{sub 0.64}{l_brace}Dy{sub 5}[Fe{sub 2}C{sub 9}]{r_brace}. Highlights: Black-Right-Pointing-Pointer The first successful refinement of a large composite structure Dy{sub 0.64}{l_brace}Dy{sub 5}[Fe{sub 2}C{sub 9}]{r_brace}. Black-Right-Pointing-Pointer The presence of two kinds of complex anions with Fe as central atoms and C-ligands within this structure. Black-Right-Pointing-Pointer The oxidation state of the Fe atoms are low, they can be assigned Fe{sup I} and Fe{sup II}.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Solid-state chemistry route for supported tungsten and tungsten carbide nanoparticles

Nanoparticles of tungsten and tungsten carbide have been prepared using solid-state chemistry methods. After the vapor phase impregnation of a tungsten hexachloride precursor on a carbon support, a temperature-programmed reduction/carburization was performed. Several parameters were investigated and the evolution of obtained samples was followed by XRD and TEM. The optimization of the reaction parameters led to the preparation of W, W{sub 2}C and WC particles well dispersed on the support. WC phase however could not be obtained alone with less than 10 nm mean size. This could be explained by the carburization mechanism and the carbon diffusion on the support. - Graphical abstract: Bright field picture of carbon-supported WC nanoparticles dispersed on the surface of the sample 1223 K in 10% CH{sub 4}/90% H{sub 2}. Highlights: Black-Right-Pointing-Pointer We aimed at the preparation of supported nanoparticulate tungsten derivatives. Black-Right-Pointing-Pointer Several parameters were investigated. Black-Right-Pointing-Pointer The evolution of obtained samples was followed by XRD and TEM. Black-Right-Pointing-Pointer The optimal preparation led to W, W{sub 2}C and WC particles dispersed on the support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Superconducting and structural properties of {delta}-MoC{sub 0.681} cubic molybdenum carbide phase

The superconducting and lattice properties of {delta}-MoC{sub 0.681} were studied by electromagnetic measurements, synchrotron X-ray diffraction, neutron diffraction, and electron diffraction. The superconducting properties (T{sub c}=12 K) of {delta}-MoC{sub 0.681} were well characterized by a weak coupling model. The carbon vacancies present in the host cubic structure were found to be robust, although the material was synthesized from stoichiometric carbon and Mo powder under a high-pressure of 6 GPa. A thermodynamically-stable structure with ordered vacancies did not account for the robust features of {delta}-MoC{sub 0.681} since the vacancies are unlikely to be ordered in long range in the host structure. A model based on inherent phonon instability theoretically predicted for a stoichiometric MoC phase might be responsible for the robust features of {delta}-MoC{sub 0.681}. - Graphical Abstract: The cubic molybdenum carbide shows an excellent superconductivity with robust carbon vacancies. Inherent phonon instability theoretically predicted for a stoichiometric MoC phase might be responsible for the vacancies rather than a thermodynamically-stable structure with vacancies ordering. Highlights: Black-Right-Pointing-Pointer The 12 K superconductivity is well characterized by a weakly coupling model. Black-Right-Pointing-Pointer Carbon vacancies are robust and disordered in the cubic host structure. Black-Right-Pointing-Pointer Inherent phonon instability might be responsible for the robust carbon vacancies in {delta}-MoC{sub 0.681}.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Characterization of boron carbide particulate reinforced in situ copper surface composites synthesized using friction stir processing

Friction stir processing has evolved as a novel solid state technique to fabricate surface composites. The objective of this work is to apply the friction stir processing technique to fabricate boron carbide particulate reinforced copper surface composites and investigate the effect of B{sub 4}C particles and its volume fraction on microstructure and sliding wear behavior of the same. A groove was prepared on 6 mm thick copper plates and packed with B{sub 4}C particles. The dimensions of the groove was varied to result in five different volume fractions of B{sub 4}C particles (0, 6, 12, 18 and 24 vol.%). A single pass friction stir processing was done using a tool rotational speed of 1000 rpm, travel speed of 40 mm/min and an axial force of 10 kN. Metallurgical characterization of the Cu/B{sub 4}C surface composites was carried out using optical microscope and scanning electron microscope. The sliding wear behavior was evaluated using a pin-on-disk apparatus. Results indicated that the B{sub 4}C particles significantly influenced the area, dispersion, grain size, microhardness and sliding wear behavior of the Cu/B{sub 4}C surface composites. When the volume fraction of B{sub 4}C was increased, the wear mode changed from microcutting to abrasive wear and wear debris was found to be finer. Highlights: • Fabrication of Cu/B{sub 4}C surface composite by friction stir processing • Analyzing the effect of B{sub 4}C particles on the properties of Cu/B4C surface composite • Increased volume fraction of B{sub 4}C particles reduced the area of surface composite. • Increased volume fraction of B{sub 4}C particles enhanced the microhardness and wear rate. • B{sub 4}C particles altered the wear mode from microcutting to abrasive.

36 MATERIALS SCIENCE↗