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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Fabrication of Extruded Polyphenylsulfone – Boron Nitride Composite Tapes

Polyphenylsulfone (PPSU) is a high-temperature, chemically resistant thermoplastic with high impact resistance that is often used in interior aircraft cabin components, medical devices, and membranes. The aforementioned properties have led to interest investigating PPSU’s compatibility with hexagonal boron nitride (hBN) platelets as a thermally conductive, electrical composite insulator for high power-density electric machines. Preliminary trials extruding PPSU-hBN composite tapes showed promising dielectric properties and higher thermal conductivity as a function of hBN concentration compared to their neat analog. On the other hand, only few studies have reported on the extrusion process and resulting thermo-mechanical properties for PPSU and its composites made with chopped fiber reinforcement or fillers, none of which containing boron nitride filler. Prospects may exist for this type of material to be incorporated into extrusion-based additive manufacturing techniques to print other composites bearing unique properties useful for aerospace. Loading levels with up to approximately 23 wt% were achieved using micro-size BN platelets without observing any significant affects to PPSU’s glass-transition temperature. This work includes a description of the rheological properties of PPSU, the extrusion parameters for mixing and compounding the PPSU-hBN composite tapes, and the thermal and thermo-mechanical properties of PPSU-hBN composites.

polyphenylsulfone↗
NASA NTRSDate not supplied

Fabrication of Extruded Polyphenylsulfone – Boron Nitride Composite Tapes

Polyphenylsulfone (PPSU) is a high-temperature, chemically resistant thermoplastic with high impact resistance that is often used in interior aircraft cabin components, medical devices, and membranes. The aforementioned properties have led to interest investigating PPSU’s compatibility with hexagonal boron nitride (hBN) platelets as a thermally conductive, electrical composite insulator for high power-density electric machines. Preliminary trials extruding PPSU-hBN composite tapes showed promising dielectric properties and higher thermal conductivity as a function of hBN concentration compared to their neat analog. On the other hand, only few studies have reported on the extrusion process and resulting thermo-mechanical properties for PPSU and its composites made with chopped fiber reinforcement or fillers, none of which contained boron nitride filler. Prospects may exist for this type of material to be incorporated into extrusion-based additive manufacturing techniques to print other composites bearing unique properties useful for aerospace. Loading levels with up to approximately 23 wt% were achieved using micro-size BN platelets without observing any significant affects to PPSU’s glass-transition temperature. This work includes a description of the rheological properties of PPSU, the extrusion parameters for mixing and compounding the PPSU-hBN composite tapes, and the thermal and thermo-mechanical properties of PPSU-hBN composites.

Tiffany Williams↗
NASA NTRS2020

Effects of Texture and Silica Content on Crack Growth in Boron Nitrides

Boron nitride is used in applications such as crucibles for melting and casting glasses and metals, insulators for furnaces, molds for hot pressing, and neutron absorbers. Historically, various grades of hot pressed hexagonal boron nitride (BN) have been used. This study investigates the fracture toughness and slow crack growth parameters of several commercially available BN grades. Prior work revealed that some grades of BN absorb water and change strength, thus presenting a philosophical conundrum on crack growth test methods. The grades selected for this study are of interest because their available billet size is sufficient for large components, or because they have heritage in specific applications. Ultimately, the data will be used to perform material selection, system design and reliability analyses of components of interest. Boron nitrides exhibit limited slow crack growth in humidity, with an orientation dependence due to crystallographic texture: orientations with van der Waal bonds are insensitive to water whereas those with covalent bonds are sensitive. Fracture toughness is low, around that of glass, and is also a function of orientation (bond type), with fracture occurring more readily along van der Waal bonds between hexagonal BN platelets than at covalent bonds across platelets. Silica additions toughen BN, but increase slow crack growth susceptibility.

Salem, Jonathan A.↗
NASA NTRSDate not supplied

Engineered Interfaces in Extruded Polyphenylsulfone- Boron Nitride Composite Insulation

Improving matrix-filler interactions is critical for optimizing dielectric performance in composite insulation; however, the technique used to an introduce inorganic filler into organic matrices varies in its ability to satisfactorily reduce the size of cavities and interfaces. This study reports how sample rheology influenced the dielectric performance and thermal conductivity of extruded polyphenylsulfone (PPSU) – hexagonal boron nitride (BN) composite insulation through changing the BN incorporation strategy. Depending on the technique used to introduce BN into the host matrix, the low melt viscosity, torque, and melt viscosity temperature of the polymer were reduced, enabling better mixing, heat transfer, and smaller voids. This corresponded to an increase in dielectric strength compared to other formulations; however, the thermal conductivity shifted further away from the thermal conductivity target of 1 W/m·K target, which was an indication of a larger separation distance between the particles in samples with smaller interfaces. A trade-off between dielectric strength and thermal conductivity may exist when maximizing thermal conduction without sacrificing dielectric strength.

polyphenylsulfone↗
NASA NTRS2023

Tribological and Radiation Shielding Response of Novel Titanium-Boron Nitride Coatings for Lunar Structural Components

Aluminum (Al) and titanium (Ti) lightweight alloys play a crucial role in space systems due to their exceptional strength-to-weight ratio. However, their premature failure in the presence of lunar regolith and their lack of neutron shielding ability are significant challenges. To address these issues, we have developed air and vacuum plasma-sprayed hBN (hexagonal Boron Nitride) -reinforced titanium coatings with 2 and 10 vol% of hBN. Tribological studies conducted with JSC-1 A lunar regolith simulant revealed a 90 % reduction in wear volume for the Ti/2 vol% hBN coatings compared to conventional materials due to the synergistic action of harder secondary phases and solid lubrication effect of hBN. Additionally, a 27 % enhancement in radiation shielding is obtained based on the mass absorption coefficient (radiation absorbed per sample density and thickness) for VPS Ti/2 vol% hBN coatings.

Wear↗
NASA NTRSDate not supplied

Engineered Interfaces in Extruded Polyphenylsulfone-Boron Nitride Composite Insulation

Improving matrix-filler interactions is critical for optimizing dielectric performance in composite insulation; however, the technique used to introduce inorganic fillers into an organic matrix varies in its ability to satisfactorily reduce the size of cavities and interfaces. This study reports effects from changing the filler incorporation strategy on the rheology, dielectric performance and thermal conductivity of extruded polyphenylsulfone (PPSU) – hexagonal boron nitride (hBN) composite insulation. Depending on the technique used to introduce BN into the host matrix, the viscosity, torque, and melt viscosity temperature of the polymer were reduced, enabling better mixing, heat transfer, and smaller voids. This corresponded to an increase in dielectric strength compared to other formulations at either a similar or lower filler loading. On the other hand, the thermal conductivity in these specimens shifted further away from the thermal conductivity target of 1 W/m·K, which was an indication of a larger separation distance between the particles in samples with smaller interfaces. A trade-off between dielectric strength and thermal conductivity may exist when maximizing thermal conduction without sacrificing dielectric strength.

Polyphenylsulfone↗
NASA NTRS2015

Toward Edge-Defined Holey Boron Nitride Nanosheets

"Holey" two-dimensional (2D) nanosheets with well-defined holy morphology and edge chemistry are highly desirable for applications such as energy storage, catalysis, sensing, transistors, and molecular transport/separation. For example, holey grapheme is currently under extensive investigation for energy storage applications because of the improvement in ion transport due to through the thickness pathways provided by the holes. Without the holes, the 2D materials have significant limitations for such applications in which efficient ion transport is important. As part of an effort to apply this approach to other 2D nanomaterials, a method to etch geometrically defined pits or holes on the basal plane surface of hexagonal boron nitride (h-BN) nanosheets has been developed. The etching, conducted via heating in ambient air using metal nanoparticles as catalysts, was facile, controllable, and scalable. Starting h-BN layered crystals were etched and subsequently exfoliated into boron nitride nanosheets (BNNSs). The as-etched and exfoliated h-BN nanosheets possessed defined pit and hole shapes that were comprised of regulated nanostructures at the edges. The current finding are the first step toward the bulk preparation of holey BNNSs with defined holes and edges.

Lin, Yi↗
NASA NTRS2017

Boron Nitride Nanoribbons from Exfoliation of Boron Nitride Nanotubes

Two types of boron nitride nanotubes (BNNTs) were exfoliated into boron nitride nanoribbons (BNNR), which were identified using transmission electron microscopy: (1) commercial BNNTs with thin tube walls and small diameters. Tube unzipping was indicated by a large decrease of the sample's surface area and volume for pores less than 2 nm in diameter. (2) BNNTs with large diameters and thick walls synthesized at NASA Glenn Research Center. Here, tube unraveling was indicated by a large increase in external surface area and pore volume. For both, the exfoliation process was similar to the previous reported method to exfoliate commercial hexagonal boron nitride (hBN): Mixtures of BNNT, FeCl3, and NaF (or KF) were sequentially treated in 250 to 350 C nitrogen for intercalation, 500 to 750 C air for exfoliation, and finally HCl for purification. Property changes of the nanosized boron nitride throughout this process were also similar to the previously observed changes of commercial hBN during the exfoliation process: Both crystal structure (x-ray diffraction data) and chemical properties (Fourier-transform infrared spectroscopy data) of the original reactant changed after intercalation and exfoliation, but most (not all) of these changes revert back to those of the reactant once the final, purified products are obtained.

boron nitride nanotube↗
DOE OSTI2024

One-Pot Coating of Ceramic Powders by Exfoliated Boron Nitride Layers with a Dense CO 2 Medium and Ultrasound-Aided Mixing

The coating or doping of substrates by two-dimensional materials to impart superior functional properties (such as improved thermal conductivity, bacterial resistance, reduced friction) is receiving increased attention. Environmentally benign, rapid and scalable coating techniques are desirable for this purpose. Here, we report a novel process for coating alumina, silicon carbide and boron carbide substrates with hexagonal boron nitride (h-BN) layers. The process consists of two sequential steps. First, h-BN layers are exfoliated from bulk h-BN in supercritical carbon dioxide (scCO 2 ) using ultrasound-aided mixing. This step is followed by self-assembly (i.e., coating) of the exfoliated h-BN on the substrates in liquid CO 2 also aided by ultrasound. The liquid CO 2 state is achieved by simply lowering the pressure and temperature of the first step below the critical point of CO 2 (P c = 72.8 atm; T c = 31.1 °C). Scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) micrographs clearly reveal the exfoliation of h-BN under scCO 2 conditions as well as the h-BN assembly on various substrates under liquid CO 2 conditions. X-ray diffraction patterns confirm the structural integrity of the coated h-BN layers. It was also confirmed that without a transition to the liquid CO 2 phase following exfoliation in scCO 2 , there was negligible coating of h-BN on the substrates. Researchers in the field could consider this benign process to rapidly coat or dope materials with h-BN and other 2D materials to impart improved functional properties in myriad applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tunable Phonon Polariton Hybridization in a Van der Waals Hetero‐Bicrystal

Abstract Phonon polaritons, the hybrid quasiparticles resulting from the coupling of photons and lattice vibrations, have gained significant attention in the field of layered van der Waals heterostructures. Particular interest has been paid to hetero‐bicrystals composed of molybdenum oxide (MoO 3 ) and hexagonal boron nitride (hBN), which feature polariton dispersion tailorable via avoided polariton mode crossings. In this work, the polariton eigenmodes in MoO 3 ‐hBN hetero‐bicrystals self‐assembled on ultrasmooth gold are systematically studied using synchrotron infrared nanospectroscopy. It is experimentally demonstrated that the spectral gap in bicrystal dispersion and corresponding regimes of negative refraction can be tuned by material layer thickness, and these results are quantitatively matched with a simple analytic model. Polaritonic cavity modes and polariton propagation along “forbidden” directions are also investigated in microscale bicrystals, which arise from the finite in‐plane dimension of the synthesized MoO 3 micro‐ribbons. The findings shed light on the unique dispersion properties of polaritons in van der Waals heterostructures and pave the way for applications leveraging deeply sub‐wavelength mid‐infrared light‐matter interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct Visualization of Defect‐Controlled Diffusion in van der Waals Gaps

Abstract Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, the diffusion dynamics of W atoms by visualizing the motion of individual atoms at three different vdW interfaces: hexagonal boron nitride (BN)/vacuum, BN/BN, and BN/WSe 2 , by recording scanning transmission electron microscopy movies is quantified. Supported by density functional theory (DFT) calculations, it is inferred that in all cases diffusion is governed by intermittent trapping at electron beam‐generated defect sites. This leads to diffusion properties that depend strongly on the number of defects. These results suggest that diffusion and intercalation processes in vdW materials are highly tunable and sensitive to crystal quality. The demonstration of imaging, with high spatial and temporal resolution, of layers and individual atoms inside vdW heterostructures offers possibilities for direct visualization of diffusion and atomic interactions, as well as for experiments exploring atomic structures, their in situ modification, and electrical property measurements of active devices combined with atomic resolution imaging.

Chemistry↗
DOE OSTI2025

Ionic‐Liquid Free and Flexible Transistors Made of 2D Material Inks

The development of thin-film transistors (TFTs) using 2D materials is crucial for enabling scalable, low-cost, and flexible electronics. Currently, 2D TFTs with the highest performance have been achieved by using ionic-liquid gating (ILG), a technique suited for proof-of-concept studies. However, ILG suffers from slow switching speeds, temperature sensitivity, poor long-term stability, and integration challenges, making it unsuitable for practical use. Moreover, typical fabrication methods for 2D TFTs involve harsh conditions such as strong acids or high temperatures (>300 °C), limiting integration with flexible substrates. This work provides the first demonstration of an ILG-free, all-2D-material TFT fabricated onto a flexible substrate. Water-based graphene and hexagonal boron nitride (h-BN) inks are printed to deposit the electrodes and dielectric layers, respectively. The MoS 2 channel is produced via supramolecular interfacial self-assembly, yielding uniform, monolayer-rich films transferable to rigid and flexible substrates. The resulting TFTs operate below 3 V, exhibit negligible leakage current, and achieve field-effect mobilities up to 0.46 cm 2 V −1 s −1 (rising to 2.47 cm 2 V −1 s −1 with silver electrodes) measured under ambient conditions, while maintaining excellent mechanical flexibility. This work establishes a low-cost and scalable solution-processable platform for flexible electronics based on 2D materials that match requirements for practical applications.

2D materials↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Spin-dependent electron transfer in electrochemically transparent van der Waals heterostructures for oxygen evolution reaction

Spin selective catalysis is an emerging approach for improving the thermodynamics and kinetics of reactions. The role of electron spins has been scarcely studied in catalytic reactions. One exception is the oxygen evolution reaction (OER) where strongly correlated metals and oxides are used as catalysts. In OER, spin alignment facilitates the transition of singlet state of the reactant to the triplet state of O 2 . However, the influence of strong correlations on spin exchange mechanism and spin selective thermodynamics of most catalytic reactions remain unclear. Here we decouple the strongly correlated catalyst from the electrolyte to study spin exchange in two-dimensional (2D) magnetic iron germanium telluride (FGT) heterostructure. We demonstrate that transmission of spin and electrochemical information between the catalyst and the reactant can occur through quantum exchange interaction despite the catalyst of FGT being completely encapsulated by graphene or hexagonal boron nitride (hBN). The strong correlations in FGT that lead to enhanced spin exchange in OER are observed in graphene or hBN layers with thicknesses of up to 6 nm. We demonstrate that spin alignment in FGT leads to a lowering of thermodynamic barrier for adsorption of hydroxide ion and electron transfer to the catalyst. This results in up to fivefold enhancement in OER performance and improved kinetics. Our results provide clear evidence that transmission of both quantum mechanical and electrochemical information through quantum spin exchange interaction in FGT leads to an enhancement in catalytic performance.

2D materials↗
DOE OSTI2025

Fabrication and characterization of boron-terminated tetravacancies in monolayer hBN using STEM, EELS and electron ptychography

Tetravacancies in monolayer hexagonal boron nitride (hBN) with consistent edge termination (boron or nitrogen) form triangular nanopores with electrostatic potentials that can be leveraged for applications such as selective ion transport and neuromorphic computing. In order to quantitatively predict the properties of these structures, an atomic-level understanding of their local electronic and chemical environments is required. Moreover, robust methods for their precision manufacture are needed. Here we use electron irradiation in a scanning transmission electron microscope (STEM) at a high dose rate to drive the formation of boron-terminated tetravacancies in monolayer hBN. Characterization of the defects is achieved using aberration-corrected STEM, monochromated electron energy-loss spectroscopy (EELS), and electron ptychography. Z-contrast in STEM and chemical fingerprinting by core-loss EELS enable identification of the edge terminations, while electron ptychography gives insight into structural relaxation of the tetravacancies and provides evidence of enhanced electron density around the defect perimeters indicative of bonding effects.

2D hBN↗
DOE OSTI2025

First-Principles Simulations Correlating X-ray Absorption Spectroscopy Features to Point Defects in h -BN

Hexagonal boron nitride (h-BN) is a promising material for a range of emerging applications in electronics, quantum information technology, and energy storage. Soft X-ray absorption spectroscopy (XAS) is powerful to reveal atomic details of BN, especially in the presence of defects. However, correlating XAS spectral features with specific defect types remains elusive. In this Letter, we report B K-edge XAS measurements of sputter-deposited turbostratic h-BN films and use a combination of first-principles spectroscopic simulations and analysis of detailed electronic structure and local charge transfer characteristics to elucidate their unique spectroscopic features. Our results show that the two main defect-related peaks, between the main π* resonances of h-BN and B2O3, as typically observed in BN films deposited by energetic condensation or bombarded with energetic ions, are associated with electronic states of H-passivated B atoms bonded to one and two oxygen impurity atoms, respectively. These conclusions hold significant implications for applications relying on defect-mediated properties of h-BN.

chemical structure↗
DOE OSTI2024

Isotope engineering for spin defects in van der Waals materials

Abstract Spin defects in van der Waals materials offer a promising platform for advancing quantum technologies. Here, we propose and demonstrate a powerful technique based on isotope engineering of host materials to significantly enhance the coherence properties of embedded spin defects. Focusing on the recently-discovered negatively charged boron vacancy center ($${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − ) in hexagonal boron nitride (hBN), we grow isotopically purified h 10 B 15 N crystals. Compared to$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − in hBN with the natural distribution of isotopes, we observe substantially narrower and less crowded$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − spin transitions as well as extended coherence timeT 2 and relaxation timeT 1 . For quantum sensing,$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − centers in our h 10 B 15 N samples exhibit a factor of 4 (2) enhancement in DC (AC) magnetic field sensitivity. For additional quantum resources, the individual addressability of the$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − hyperfine levels enables the dynamical polarization and coherent control of the three nearest-neighbor 15 N nuclear spins. Our results demonstrate the power of isotope engineering for enhancing the properties of quantum spin defects in hBN, and can be readily extended to improving spin qubits in a broad family of van der Waals materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Probing boron vacancy defects in hBN via single spin relaxometry

Spin defects in solids offer promising platforms for quantum sensing and memory due to their long coherence times and optical addressability. Here, we integrate a single nitrogen-vacancy (NV) center in diamond with scanning probe microscopy to detect, read out, and spatially map spin-based quantum sensors at the nanoscale. Using the boron vacancy ($V$$^{–}_{B}$) center in hexagonal boron nitride—an emerging two-dimensional spin system—as a model, we detect its electron spin resonance indirectly via changes in the spin relaxation time (T 1 ) of a nearby NV center, eliminating the need for optical excitation or fluorescence detection of the $V$$^{–}_{B}$. Cross-relaxation between NV and $V$$^{–}_{B}$ ensembles significantly reduces NV T1, enabling quantitative nanoscale mapping of defect densities beyond the optical diffraction limit and clear resolution of hyperfine splitting in isotopically enriched h 10 B 15 N. Our method demonstrates interactions between spin sensors in 3D and 2D materials, establishing NV centers as versatile probes for characterizing otherwise inaccessible spin defects.

Quantum metrology↗