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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal–Ligand Bonding in Ni(C 2 B 9 H 11 ) 2

Ligand K-edge X-ray absorption spectroscopy (XAS), a technique that can measure variations in covalent metal–ligand bonding, has rarely been used to assess covalency in complexes containing metal–boron bonds. Here we describe ligand K-edge XAS and TDDFT studies of the Ni dicarbollide complex Ni(C 2 B 9 H 11 ) 2 (1) and the Ni-free salt (HNMe 3 )(C 2 B 9 H 12 ) (L1). The XAS spectrum for 1 reveals a pre-edge feature indicative of covalent Ni–B bonding, which is corroborated by time-dependent density functional theory (TDDFT) calculations and comparative analysis to L1 and inner-shell electron energy loss spectroscopy (ISEELS) collected on the same Ni complex.

Boron↗
DOE OSTI2026

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials↗
DOE OSTI2025

Chemical Vapor Deposition-Grown Hexagonal Boron Nitride and Graphene for Tandem Dielectric Capacitive Polymer Devices

To address the low energy density of polymeric capacitors, this work explores how tandem combinations of antagonistic properties can enhance energy storage. We introduce multilayer architecture integrating chemical vapor deposition (CVD)-grown ≈2 nm hexagonal boron nitride (hBN) and graphene with ferroelectric polyvinylidene fluoride (PVDF) and linear polyetherimide (PEI) layers to suppress leakage paths, reduce loss, and promote Maxwell–Wagner–Sillars polarization. Raman spectroscopy, X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), and plasma focused ion beam (PFIB) analyses confirm robust material integration. In conclusion, for the tandem device, E BD ≈600 V/μm, while individual layers show lower values (PVDF|Graphene (Gr)|PVDF ≈ 50 V/μm and PEI|hBN|PEI ≈ 275 V/μm), yielding an overall ≈6000% enhancement and demonstrating the effectiveness of the 2D multilayer design.

Chemical vapor deposition (CVD)↗
DOE OSTI2025

Heavy boron doping effects on biaxially tensile strained germanium (>1.5%) investigated via structural characterization, effective lifetime assessment and atomistic modeling

Highly tensile strained germanium (ε-Ge) represents an essential material system for emerging electronic and photonics applications. Moreover, adjusting the doping levels to moderate or high concentrations can effectively tailor the properties of ε-Ge for specific applications. This article combines experimental characterization with a theoretical framework to examine the effects of heavy elemental boron (B) doping on pseudomorphic sub-50 nm ε-Ge. High resolution X-ray diffractometry is used to validate tensile strain levels of 1.53% and 1.68% in Ge epilayers, surpassing the indirect-to-direct band gap crossover point at ∼1.5% biaxial tensile strain. Cross-sectional transmission electron microscopy revealed visual evidence of stacking faults and surface roughening in 1.68% ε-Ge, although a coherent and abrupt Ge/III–V heterointerface is observed, devoid of interfacial misfit dislocations. Effective lifetime measurements demonstrated approximately twofold enhancement in 1.53% B-doped ε-Ge (N B ∼7 × 10 19 cm −3 ) compared to its unstrained B-doped counterpart, while no such improvement was observed in 1.68% B-doped ε-Ge. This lack of enhancement is attributed to the presence of stacking faults and surface roughness within the ε-Ge epilayer. Through density functional theory calculations, we independently demonstrate that substitutional B atoms induce local deformation of Ge–Ge bonds in both unstrained Ge and ε-Ge epilayers, resulting in an additive tensile strain. This phenomenon could potentially lead to dynamic reduction and overcoming of the critical layer thickness for the system, facilitating the nucleation and subsequent glide of 90° leading Shockley partial dislocations, thereby generating stacking faults. In essence, these findings establish an upper limit on the B-doping concentration that can be achieved in highly ε-Ge epilayers, and collectively, offer valuable insights into the significance of heavy doping in Ge-based heterostructures. As such, this study delineates a fundamental constraint for integrating heavily doped ε-Ge in high-performance optoelectronic systems, necessitating precise strain-doping co-optimization to avoid performance degradation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Deterministic fabrication of graphene hexagonal boron nitride moiré superlattices

The electronic properties of moiré heterostructures depend sensitively on the relative orientation between layers of the stack. For example, near-magic-angle twisted bilayer graphene (TBG) commonly shows superconductivity, yet a TBG sample with one of the graphene layers rotationally aligned to a hexagonal Boron Nitride (hBN) cladding layer provided experimental observation of orbital ferromagnetism. To create samples with aligned graphene/hBN, researchers often align edges of exfoliated flakes that appear straight in optical micrographs. However, graphene or hBN can cleave along either zig-zag or armchair lattice directions, introducing a 30° ambiguity in the relative orientation of two flakes. By characterizing the crystal lattice orientation of exfoliated flakes prior to stacking using Raman and second-harmonic generation for graphene and hBN, respectively, we unambiguously align monolayer graphene to hBN at a near-0°, not 30°, relative twist angle. We confirm this alignment by torsional force microscopy of the graphene/hBN moiré on an open-face stack, and then by cryogenic transport measurements, after full encapsulation with a second, nonaligned hBN layer. This work demonstrates a key step toward systematically exploring the effects of the relative twist angle between dissimilar materials within moiré heterostructures.

boron nitride↗
DOE OSTI2025

High-Rate Sputter Deposition of Ultrathick Boron Carbide Coatings on Rolling Spherical Substrates

Amorphous boron carbide (B 4 C) is a promising next-generation ablator material for inertial confinement fusion. However, the deposition of ultrathick B4C coatings with submicron-scale density uniformity on spherical substrates, as required for ablator shell fabrication, remains challenging. Here, in this study, we use direct current magnetron sputtering to deposit B 4 C onto 2-mm-diameter Si spheres rolling in a dish-shaped substrate holder. High deposition rates of ∼3 μm/h are achieved. Ultrathick films have a columnar microstructure, with the column width determined by the density of nodular defects. Nodular defect nucleation is dominated by the pickup of particulates from the holder during substrate rolling. We demonstrate the fabrication of a hollow B 4 C spherical shell with a wall thickness of 80 μm. Also demonstrated is the laser machining of holes in the B 4 C coating, which is necessary for both the chemical removal of the Si template and the attachment of a fusion fuel fill tube.

Inertial confinement fusion targets↗
DOE OSTI2024

Comparative study of boron and neon injections on divertor heat fluxes using SOLPS-ITER simulations

Here, based on the EAST equilibrium, the effects of boron (B) and neon (Ne) injected at different locations on the target heat load, and the distributions of B and Ne particles were investigated by transport code SOLPS-ITER. It was found that the B injection was more sensitive to the injection location for heat flux control than impurity Ne. The high electron and ion densities near the inner target in the discharge with impurity B injected from over X-point (R 1 ) led to plasma detachment only at the inner target, and the localized B ions in the cases with injection from outer target location (R 2 ) and upstream location (R 3 ) led to far-SOL detachment at the outer target, but not at the inner target. In contrast, for Ne, the spatial distributions of Ne ions and electrons were found to be similar in all the cases at the three injection locations, and the detached plasma was achieved at the inner target and the electron temperature was reduced at the outer target. For locations R 2 and R 3 , impurity B showed a more pronounced effect on the heat flux at the far-SOL of the outer target. Further analysis indicated that Ne atoms came mainly from the recycling sources, whereas B atoms came mainly from injection, and that their distinct atomic distributions resulted from the difference in the ionization threshold and ionization mean free path. In addition, the radiation proportion of B in the divertor region was larger than that of Ne when the total radiation power was similar, which suggests that B has less influence on the core region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Simultaneous ELM suppression and divertor detachment via synergistic boron powder and neon injection in EAST

A novel approach for simultaneous power exhaust and edge-localized mode (ELM) control is presented in the Experimental Advanced Superconducting Tokamak discharges, which utilize an ITER-like tungsten divertor. Real-time injection of boron (B) powder and neon (Ne) gas overcomes their limitations encountered when used separately. Pure Ne seeding leads to a narrow operational window constrained by core impurity accumulation and H-mode to L-mode back transitions, while pure solid B injection (SBI) is insufficient for effective divertor cooling. In comparison, their combined use achieves a stable, stationary, ELM-suppressed H-mode with adequate power exhaust. This synergistic scenario features partial energy detachment at the outer divertor while maintaining good plasma confinement (H 98 ∼ 1) with minimal degradation. Two key features of this scenario are: (1) the SBI triggers a persistent Edge Harmonic Mode (EHM), which provides a crucial continuous particle transport channel, preventing Ne and tungsten/molybdenum accumulation without flushing out by ELM, and (2) the B + Ne mixture allows for active optimization of the radiated power profile. Core radiation can be reduced by substituting a portion of the Ne with B, leveraging their complementary non-coronal equilibrium radiation efficiencies. This combined B + Ne injection scheme presents a promising pathway toward integrated core-edge scenarios, offering the potential to minimize total impurity throughput while leveraging an actuator (powder injection) already being considered for ITER.

Boron↗
DOE OSTI2025

Aluminum Boron Nitride Ferroelectric Field-Effect Transistors With ZnO Semiconductor Channel

The discovery of ferroelectricity in hafnium zirconium oxide (HfxZr 1−x O2) and related fluorite materials has spurred interest in ferroelectric devices suitable for integration with silicon integrated circuits (ICs), especially those that can be embedded in the back-end-of-line (BEOL) process. More recently, ferroelectricity has been found in wurtzite aluminum nitride-based materials, such as scandium and boron-doped aluminum nitride (Al 1−x ScxN and Al 1−x BxN). Although these materials currently have undesirably large coercive electric fields, and small breakdown electric field-to-coercive electric field ratio, their low processing temperatures and large remanent polarization offer intriguing possibilities for device applications. Furthermore, we report ferroelectric field-effect transistors (FeFETs) with a 15 nm thick Al0.88B0.12N layer and an 11 nm ZnO semiconductor channel, achieving a memory window >1 V and switching voltages ( V switch ) <±10 V.

42 ENGINEERING↗
DOE OSTI2025

Non-Destructive Plutonium Assay in Pyroprocessing Bulk Materials with a 3D Boron-Coated-Straw Detector Array

Assessment of plutonium content through all the processing steps is needed and is a challenging task. While several destructive assay methods have been developed for nuclear material accountability, a nondestructive assay (NDA) system for the assessment of plutonium in bulk materials is still needed. This system should withstand pyroprocessing harsh environments and have consistent sensitivity and accuracy despite different fuel form factors. We aim to enable the accurate assessment of the plutonium content of nuclear material during pyroprocessing to improve the separation process and enhance its proliferation resistance. We plan to achieve this goal by developing and demonstrating a new 3D boron-coated-straw neutron detector array (3D-BCSDA) with high efficiency and spatial resolution.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Boron‐Doped Nano‐Crystalline Coated Carbon Fibers for Phasic Dopamine Sensing

Real time, chronic electrochemical detection of neurotransmitters will provide a positive step in the treatment and understanding of neurological disease. However, current electrodes using carbon fibers (CF) fail to perform chronically. While diamond-based coatings show promise in improving their longevity, achieving a uniform layer of such coatings on CFs is challenging, and the electrodes often lose sensitivity after coating. In this work, a complete and uniform boron-doped nanocrystalline material grown in a diamond reactor (B-NCD) was developed to coat CF microelectrodes for neurochemical sensing. The coating was characterized electrically, optically, mechanically, and chemically. The B-NCD coated CF electrodes were able to detect phasic dopamine at a sensitivity comparable to the most widely used alternatives (uncoated and PEDOT:Nafion coated CFs). During biofouling testing, the B-NCD coated CF electrodes demonstrated better stability than uncoated CFs and comparable performance to PEDOT:Nafion coated CFs. Moreover, B-NCD exhibited no signs of degradation during consecutive FSCV applications, while uncoated and PEDOT:Nafion coated CF electrodes degraded significantly over time. Furthermore, the B-NCD coating supported the survival and development of neurons and astrocytes in vitro, exhibited excellent adhesion and durability during mechanical bending testing, and enabled successful in vivo recording of phasic dopamine release in the rat brain. Overall, B-NCD coated CFs present as an ideal candidate for chronic, flexible neural implantable electrodes for long-term neurochemical monitoring.

carbon fiber↗
DOE OSTI2025

Hexagonal Boron Nitride: Physical Properties, Hydride Vapor‐Phase Epitaxy Growth of Large‐Diameter Quasi‐Bulk Wafers and Applications

Hexagonal boron nitride ( h ‐BN), with its ultrawide bandgap and 2D structure, holds an immense promise for advanced semiconductor applications. Scaling bulk crystals to large‐diameter wafers, crucial for complex device fabrication, remains a challenge with high temperature, high pressure, and metal flux solution methods. To address this, recent efforts have focused on hydride vapor‐phase epitaxy (HVPE) for producing large diameter thick h ‐BN quasi‐bulk wafers, reaching hundreds of micrometers. These HVPE‐grown quasi‐bulk crystals exhibit excellent c ‐axis long‐range order. Notably, the in‐plane mobility‐lifetime products for both electrons and holes surpass 10 −4 cm 2 V −1 , which are two orders of magnitude greater than the out‐of‐plane (vertical) values, highlighting the potential for high‐performance devices leveraging superior lateral transport. Lateral detectors fabricated from 100 μm thick B‐10 enriched h‐ BN wafers have achieved a record 60% thermal neutron detection efficiency. Based on its physical properties, h‐ BN appears to be an outstanding material of choice for light‐triggered electronic power switches capable of supporting high ‐ voltage and high ‐ power operations. These recent advancements in large‐diameter h ‐BN quasi‐bulk crystal growth, enabled by HVPE, pave the way for applications spanning deep UV photonics, high‐power electronics, high‐efficiency neutron detection, and quantum information technologies, establishing h ‐BN as both a versatile active semiconductor and an ideal substrate.

Jiang, Hongxing [Department of Electrical and Comp↗
DOE OSTI2025

Probing the elastic modulus and hardness of superionic boron cluster solid electrolytes

Polyhedral borane salts are highly tunable compounds with the potential to be used as solid electrolytes due to their high Li and Na superionic conductivity and relatively wide electrochemical stability window. In considering their application to all solid-state batteries, their mechanical properties play a critical role in their operation due to stresses the solid electrolyte is subjected to during battery operation. Density functional theory (DFT) calculations have provided an initial assessment of bulk and elastic moduli for some selected boron cluster solid electrolytes, but direct measurements are still scarce. Here, in this paper, we report the elastic moduli and hardnesses of LiCB 11 H 12 , LiCB 9 H 10 , NaCB 11 H 12 , and NaCB 9 H 10 for the first time using nanoindentation continuous stiffness method (CSM) measurements under inert atmosphere. Experimental modulus values ranging 8.8–12.3 GPa and hardness values ranging 0.15–0.38 GPa are lower than that of other inorganic solid-state electrolytes such as oxide- and sulfide-based solid electrolytes. DFT calculations on the expected moduli of these compounds are also presented and discussed. Analysis of the indentation plasticity index reveals that these compounds have higher plasticity index compared to other common oxide and sulfide solid electrolytes. According to the calculated Pugh's ratio, all compounds in this study except LiCB 11 H 12 are considered ductile.

25 ENERGY STORAGE↗
DOE OSTI2025

Boron Nitride-Driven Strengthening of Aluminum Composites via Friction Stir Processing

Friction stir welding and processing (FSW/P) has emerged as an effective solid-state joining technique for fabricating metal matrix composites (MMCs), offering improved mechanical properties through refined microstructural evolution. In this study, an aluminum-boron nitride nanoparticle (Al-BNNP) composite was synthesized via FSW, and its indentation-based mechanical properties were systematically evaluated. Microhardness mapping across the weld cross-section revealed a progressive increase in hardness toward the stir zone (SZ), attributed to severe plastic deformation, dynamic recrystallization (DRX), and the reinforcing effect of BNNPs. Profilometry-based indentation plastometry (PIP) inferred yield strength (YS) demonstrates a 47.8% increase compared to the base metal (BM) and a 75% improvement compared to FSP pure aluminum reported in literature. This enhancement is attributed to strengthening mechanisms, including grain boundary pinning, load transfer, and increased dislocation density. The strain rate sensitivity (SRS) measurements at the nanoscale demonstrated a substantial decrease in the SZ, correlated with ultrafine grain structures and strong BNNP-matrix interactions. Activation volume analysis revealed a significant reduction in the SZ, suggesting that dislocation motion is increasingly restricted by dislocation-dislocation and dislocation-particle interactions. These findings suggest that incorporating BNNPs in FSW/P enables tailoring the microstructure without thermal degradation of the secondary particles, thereby significantly enhancing the mechanical performance of aluminum composites, particularly for structural applications in aerospace and automotive industries.

Aluminum↗
DOE OSTI2024

Unraveling the multi-step crystallization mechanism of polytetrafluoroethylene, modified polytetrafluoroethylene, and their nanocomposites with boron nitride nanobarbs: Experimental insights and theoretical analysis

The non-isothermal crystallization behavior and kinetics of polytetrafluoroethylene (PTFE) composites with boron nitride nanobarb (BNNB), a new generation nanostructure with unique surface morphology and mechanical “barbs” have been analyzed, understanding these properties is essential for their high-end applications as thermal interface materials (TIM) for microwave, 5G and microelectronic devices. The analysis of the crystallization parameters includes crystallization onset, peak and end temperatures, crystallization half-life and overall crystallinity of PTFE, modified PTFE and their BNNB composites. The results were further analyzed using theoretical models such as the combined Avrami-Ozawa model. It was found that BNNB supports crystallization in the modified PTFE but shows minimal effect on the crystallization of PTFE. Due to the limitation of the classical theoretical models used above in fully characterizing the multi-step crystallization process of PTFE, an in-depth analysis using the model-free advanced isoconversional computation was used to characterize the PTFE crystallization based on the evolution of activation energy with fractional crystallinity and for the first time with temperature. Three kinetic regions were identified in the crystallization mechanism. Here, this study investigated the molecular organization and microstructural evolution of PTFE, modified PTFE and their composites during non-isothermal crystallization using advanced X-ray scattering measurements. An insight into the changes undergone by the material's microstructural units including crystallite size and morphology, lamellar thickness and lamellar interfacial layer thickness, and crystallographic phase dynamics during non-isothermal cooling from the melt, was provided here in this work. The effect of copolymer modification of PTFE and the inclusion of pristine and functionalized BNNB (a thermally conductive and electrically insulating ceramic) are both new investigations that provide valuable knowledge for the development of materials with strong matrix-nanofiller interaction and guidance for optimizing sintering and cooling cycles, two key steps in PTFE processing that largely affect the material microstructural features. Overall, the result of the three-part investigation demonstrates that BNNB supports crystallization in the modified PTFE up to 20 wt% concentration and at low and high cooling rates typically used in the industrial processing of PTFE.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Damage buildup in multilayer hexagonal boron nitride films under Ar ion bombardment

Ion irradiation can be used to modify properties of two-dimensional hexagonal boron nitride (2D-hBN). However, the behavior of multilayer 2D-hBN under ion bombardment remains essentially unexplored. Here, in this study, we systematically study the damage buildup in 40-nm-thick multilayer 2D-hBN films irradiated at room temperature with 500 keV Ar ions with doses up to 0.64 displacements per atom. Transmission electron microscopy, soft X-ray absorption spectroscopy, and Raman spectroscopy are employed to study effects of ion irradiation. Results reveal a monotonic buildup of damage that can be described by the phenomenological zero cascade overlap model. Compared to the behavior of other group-III nitride semiconductors, radiation damage in hBN is influenced by polymorphism, involving transitions between bonding configurations of hexagonal, cubic, and amorphous phases.

Seo, M. [Lawrence Livermore National Laboratory (L↗
DOE OSTI2025

Crystal Growth of Quaternary Rare Earth Selenosilicates by Using the Flux-Assisted Boron Chalcogen Mixture Method: Investigation of Their Magnetic and Optical Properties

A series of rare earth magnesium selenosilicates, RE3Mg 0.5 SiSe 7 (RE = Ce, Pr, Nd, Sm, Gd, Tb, Dy) were obtained as single crystal using the flux assisted boron chalcogen mixture (BCM) method. The structures of the crystals were determined by single-crystal X-ray diffraction. The RE3Mg 0.5 SiSe 7 series crystallizes in the hexagonal crystal system in the space group P6 3 . Polycrystalline powders were synthesized to perform physical property measurements. Magnetic measurements over the 2–300 K temperature range reveal that Ce 3 Mg 0.5 SiSe 7 and Gd 3 Mg 0.5 SiSe 7 exhibit paramagnetic behavior with negative Weiss constants (θ W = −14.50, θ W = −6.13 K, respectively). The optical properties of RE 3 Mg 0.5 SiSe 7 (RE = Ce, Pr, Nd, Sm, Gd) were measured by ultraviolet–visible (UV–vis) diffuse reflectance. Density functional theory (DFT) electronic structure calculations were performed. Furthermore, a second harmonic generation measurement was performed on a polycrystalline powder of Ce 3 Mg 0.5 SiSe 7 and was found to be SHG active with an efficiency of 0.11 times the standard potassium dihydrogen phosphate (KDP).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗