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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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13 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Refractory thermoelectric materials

The Seebeck coefficient and electrical resistivity of boron-carbon (B-C) and boron-carbon-silicon (B-C-Si)) P-type alloys are reported for temperatures up to 500 C. Using available literature values for the thermal conductivity of B-C alloys, thermoelectric figure-of-merit values of 1.37 x 10 to the -5th and 1.20 x 10 to the -4th/deg C are calculated for 100 and 500 C, respectively. Sulfur-deficient rare earth sesquisulfide N-type alloys exhibit Seebeck coefficients which are relatively insensitive to alloy composition over the composition range investigated but are very sensitive to fabrication parameters.

Elsner, N. B.↗
NASA NTRS1990

Elliptical flux vortices in polycrystalline YBa2Cu3O7

The formation of an Abrikosov flux vortex with its core axis perpendicular to an anisotropic (a-c or b-c) plane in YBa2Cu3O7 requires only 1/10 of the energy required by the formation of a vortex with its core axis perpendicular to an isotropic (a-b) plane. It is not unusual for 18 to 35 percent of shake and bake bulk YBa2Cu3O7 to consist of empty pockets or voids inside the material. Studies estimate that 75 percent of the internal grain boundaries contain a-b planes. If many of the a-b planes are incident upon other grains, then many of the a-c and/or b-c planes must be incident on the voids. Evidently there are a large number of exposed anisotropic planes inside the bulk material. This condition is conducive to the formation of vortices that are perpendicular to the anisotropic planes. The magnetic flux density around such a vortex is constant along contour lines that are elliptical in shape, while the circulating supercurrent density must vary in magnitude along the same contour lines. The impact of this elliptical structure on the possibility of a Kosterlitz-Thouless type phase transition as the bulk material goes from superconducting to normal conducting is discussed. Implications with regard to the excess low frequency electrical noise that occurs at the temperature induced transition are also examined.

Hickman, H.↗
NASA NTRS1990

Simple model for lambda-doublet propensities in bimolecular reactions

A simple geometric model is presented to account for lambda-doublet propensities in bimolecular reactions A + BC - AB + C. It applies to reactions in which AB is formed in a pi state, and in which the unpaired molecular orbital responsible for lambda-doubling arises from breaking the B-C bond. The lambda-doublet population ratio is predicted to be 2:1 provided that: (1) the motion of A in the transition state determines the plane of rotation of AB; (2) the unpaired pi orbital lying initially along the B-C bond may be resolved into a projection onto the AB plane of rotation and a projection perpendicular to this plane; (3) there is no preferred geometry for dissociation of ABC. The 2:1 lambda-doublet ratio is the 'unconstrained dynamics prior' lambda-doublet distribution for such reactions.

Bronikowski, Michael J.↗
DOE OSTI2025

Machine learning guided search for energetically favorable metal borocarbide ternary compounds

In this work, we employ machine-learning (ML) combined with first principles calculations to efficiently search for the energetically favorable metal borocarbide (M-B-C) ternary compounds with M being the group 1–3 metal elements. Using a crystal graph convolutional neural network (CGCNN) ML approach followed by first-principles calculations, we predicted 47 energetically favorable stable and metastable ternary Na-B-C, Ca-B-C, and La-B-C ternary compounds with their decomposition energy (E d ) below or within 100 meV/atom from the currently known convex hulls. Phonon spectra and electronic structures of the 14 energetically favorable stable structures are also investigated by first-principles calculations. By substituting the metal atoms in the 29 energetically favorable non-equivalent template structures of Na (Ca, La)-B-C with other group 1–3 elements in the periodic table, we further obtain 22 stable structures and 52 metastable structures (E d ≤100 meV/atom with respect to the known convex hulls) for Li-B-C, K-B-C, Rb-B-C, Mg-B-C, Sr-B-C, Ba-B-C, Sc-B-C and Y-B-C ternary compounds. New convex hulls including our newly predicted stable ternary structures and the known stable structures are constructed for the M-B-C systems. The results obtained by our ML guided first-principles calculations enrich our knowledge in the structure and energy landscape of metal borocarbide ternary compounds and provide useful guidance for further experimental synthesis and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Integrated modeling of boron powder injection for real-time plasma-facing component conditioning

An integrated modeling framework for investigating the application of solid boron (B) powder injection for real-time surface conditioning of plasma-facing components (PFCs) in tokamak environments is presented. Utilizing the DIII-D impurity powder dropper (IPD) setup, this study simulates B powder injection scenarios ranging from milligrams to tens of milligrams per second, corresponding to boron flux rates of 10 20 –10 21 B/s in standard L-mode conditions. The comprehensive modeling approach combines EMC3-EIRENE for simulating the deuterium plasma background and the Dust Injection Simulator (DIS) for the ablation and transport of the boron powder particles. EMC3 trace impurity fluid modeling results show substantial boron transport to the inboard lower divertor, predominantly influenced by the main ion plasma flow. The dependency on powder particle size (5-250 µm) was found to be insignificant for the scenario considered. The effects of erosion and redeposition were considered to reconcile the discrepancies with experimental observations, which saw substantial deposition on the outer divertor plasma-facing components. For this purpose, the WallDYN3D code was updated to include boron sources within the plasma domain and integrated into the modeling framework. The mixed-material migration modeling shows evolving boron deposition patterns, suggesting the formation of mixed B-C layers or predominantly B coverage depending on the powder mass flow rate. While the modeling outcomes at lower B injection rates tend to align with DIII-D experimental observations, the prediction of near-pure boron layers at higher rates has yet to be experimentally verified in the carbon environment of the DIII-D tokamak. The extensive reach of boron layers found in the modeling suggests the need for modeling that encompasses the entire wall geometry for more accurate experimental correlations. This integrated approach sets a precedent for analyzing and applying real-time in-situ boron coating techniques in advanced tokamak scenarios, potentially extendable to ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Direct functionalization of C-H bonds by electrophilic anions

Bond formation between two of the most inert molecules, alkanes and [B12X12]2- (X = Cl, Br), is performed in a two step process. Fragmentation of [B12X12]2- in the gas phase generates highly reactive [B12X11]- ions which spontaneously react with alkanes. The reaction mechanism was investigated using tandem mass spectrometry and gas-phase vibrational spectroscopy combined with electronic structure calculations. This effort revealed the unprecedented and counterintuitive electrophilic substitution of a proton in an alkane by a negatively charged ion resulting in a B-C bond formation. The product is a dianionic [B12X11CnH2n+1]2- species, in which H+ is electrostatically bound to the dianion. High flux ion soft-landing was performed to co-deposit [B12X11]- and complex organic molecules (phthalates) in thin layers on surfaces. Molecular structure analysis of the product films revealed that C-H functionalization by [B12X11]- occured in the presence of other more reactive functional groups. This observation demonstrates the utility of highly reactive fragment ions for defined bond formation processes and may pave the way to the use of gas phase ion chemistry for chemical synthesis in the condensed phase.

Warneke, Jonas↗
DOE OSTI2020

Observations of wall conditioning by means of boron powder injection in DIII-D H-mode plasmas

In this paper, we report observations from the DIII-D tokamak indicating that boron (B) powder injection in tokamak plasmas improves wall conditions similarly to glow discharge boronization (GDB). Isotopically enriched B powder (B 11 > 95%) was introduced gravitationally in a sequence of H-mode plasma discharges at rates up to ~160 mg s -1 for durations up to 3 s. Boron injection to cumulative amounts ≤0.1 g appeared to improve wall conditions similarly to boronization, with indications of reduced wall fueling, reduced recycling at the outer strike point and reduced impurity content at breakdown. Post-mortem analysis of graphite samples exposed to far scrape-off layer plasma fluxes during boron injection confirm the formation of a B-C layer, with average surface composition B:C ~ 1. The results suggest that injecting boron-rich powders in tokamak plasmas can effectively replenish boron films on carbon plasma facing components to improve wall conditions and extend the duration of the beneficial effects of GDB.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Superconductivity in the Li-B-C system at 100 GPa

Layer Li-B-C compounds have been shown to have feasible superconductivity. Using the adaptive genetic algorithm, we predict the structures of the Li-B-C system at 100 GPa. Here we identify several low-enthalpy metallic phases with stoichiometries of Li B 2 C, Li B 3 C, Li 2 BC 2 , Li 3 B 2 C 3 , Li 3 BC, and Li 5 BC. Using a fast screening method of electron-phonon interaction, we find that Li B 3 C is a promising candidate for superconductivity. The consecutive calculations using the full Brillouin zone confirm the existence of the strong electron-phonon coupling (EPC) in this system. The anharmonic B-C phonon modes near the zone center provide the major contribution to the EPC. The EPC constant is 1.40, and the estimated critical temperature is 22 K. In this paper, we indicate that superconductivity can also happen without a layered structural motif in the Li-B-C system. We also demonstrate an effective strategy for crystal structure prediction of superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Synthesis and Thermal Oxidation Resistance of Boron-Rich Boron–Carbide Material

A boron-rich boron–carbide material (B4+δC) was synthesized by spark plasma sintering of a ball-milled mixture of high-purity boron powder and graphitic carbon at a pressure of 7 MPa and a temperature of 1930 °C. This high-pressure, high-temperature synthesized material was recovered and characterized by X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, Vickers hardness measurements, and thermal oxidation studies. The X-ray diffraction studies revealed a single-phase rhombohedral structure (space group R-3m) with lattice parameters in hexagonal representation as a = 5.609 ± 0.007 Å and c = 12.082 ± 0.02 Å. The experimental lattice parameters result in a value of δ = 0.55, or the composition of the synthesized compound as B4.55C. The high-resolution scans of boron binding energy reveal the existence of a B-C bond at 188.5 eV. Raman spectroscopy reveals the existence of a 386 cm−1 vibrational mode representative of C-B-B linear chain formation due to excess boron in the lattice. The measured Vickers microhardness at a load of 200 gf shows a high hardness value of 33.8 ± 2.3 GPa. Thermal gravimetric studies on B4.55C were conducted at a temperature of 1300 °C in a compressed dry air environment, and its behavior is compared to other high-temperature ceramic materials such as high-entropy transition metal boride. The high neutron absorption cross section, high melting point, high mechanical strength, and thermal oxidation resistance make this material ideal for applications in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4C by Materials Project

B4C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to two equivalent B and one C atom. There is one shorter (1.57 Å) and one longer (1.90 Å) B–B bond length. The B–C bond length is 1.61 Å. In the second B site, B is bonded in a 4-coordinate geometry to four B atoms. Both B–B bond lengths are 1.65 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two equivalent C atoms. Both C–C bond lengths are 1.38 Å. In the second C site, C is bonded to three equivalent B and one C atom to form distorted corner-sharing CB3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BC5 by Materials Project

BC5 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.60- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are three inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to two equivalent B3+ and two equivalent C+0.60- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the second C+0.60- site, C+0.60- is bonded to four equivalent C+0.60- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.56 Å. In the third C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9C by Materials Project

B9C crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of eighteen boron, metallic molecules and two medicinal charcoal molecules.

36 MATERIALS SCIENCE↗