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At least 811 records · Page 45

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DOE OSTI2023

Interpretive modelling of boron transport in the boundary plasma of WEST experiments with the impurity powder dropper

Abstract Boron (B) powder injection is a potential alternative to glow discharge boronization as a wall conditioning method for tokamaks. This technique is currently being studied in WEST experiments, during which B powder is injected by an Impurity Powder Dropper developed by PPPL. In order to interpret and analyse experimental trends, and to help develop future experiments, a modelling workflow using a boundary plasma simulation (SOLEDGE-EIRENE) and powder ablation simulation (Dust Injection Simulator) was developed and tested. The effect of adding a B neutral source to simulated deuterium + oxygen (D + O) plasmas was compared to experimental data from the WEST C5 campaign, where B powder was injected in a dedicated experiment. While the impact of B injection on radiated power P rad measurements at the upper divertor was similar, there were significant differences in measurements of P rad , outer strike point electron temperature T e OSP and O-II line intensity at the lower divertor between experiment and simulation. This discrepancy suggests that those parameters were affected by phenomena not present in the simulations, with the most likely candidates being reduced D recycling and a reduced O sourcing from the divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Phase diagram of boron carbide with variable carbon composition

Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the threefold axis. In the high-carbon limit, one or two carbon atoms can replace boron atoms on the icosahedra while the chains are primarily of type C-B-C. We fit an interatomic pair interaction model to density-functional-theory total energies to investigate the substitutional carbon disorder. Monte Carlo simulations with sampling improved by replica exchange and augmented by two-dimensional multiple histogram analysis predict three phases. The low-temperature, high-carbon-composition monoclinic Cm structure disorders through a pair of phase transitions, first via an Ising-like transition to a monoclinic centrosymmetric state with space group C2/m, then via a first-order three-state Potts-like transition to the experimentally observed rhombohedral R$\bar3$ m symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Optically Active Spin Defects in Few-Layer Thick Hexagonal Boron Nitride

Optically active spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of two-dimensional quantum sensing units offering optimal proximity to the sample being probed. In this Letter, we first demonstrate that the electron spin resonance frequencies of boron vacancy centers ($V$$^{–}_{B}$) can be detected optically in the limit of few-atomic-layer thick hBN flakes despite the nanoscale proximity of the crystal surface that often leads to a degradation of the stability of solid-state spin defects. We then analyze the variations of the electronic spin properties of $V$$^{–}_{B}$ centers with the hBN thickness with a focus on (i) the zero-field splitting parameters, (ii) the optically induced spin polarization rate and (iii) the longitudinal spin relaxation time. Furthermore, this Letter provides important insights into the properties of $V$$^{–}_{B}$ centers embedded in ultrathin hBN flakes, which are valuable for future developments of foil-based quantum sensing technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Role of atomic coordination on superconducting properties of boron-doped amorphous carbon

We study the effect of atomic coordination (orbital hybridization) on superconducting properties of boron-doped amorphous carbon. The ratio of threefold coordinated (sp 2 -hybridized) and fourfold coordinated (sp 3 -hybridized) atoms in the system is found to have an impact on their electronic, vibrational, and superconducting properties. Our findings show that a high proportion of fourfold coordination in both carbon and boron atoms is important for realizing a high superconducting transition temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Heavy boron doping in superconducting carbon materials

Here we examine physical properties of heavily boron-doped sp 3 -hybridized carbon allotropes: cubic diamond, hexagonal diamond, and body centered tetragonal C 4 . The structural similarity between cubic diamond and hexagonal diamond leads to similar responses to substitutional boron doping. On the other hand, body centered tetragonal C 4 exhibits distinct structural and electronic properties because of its characteristic structure. Our study also shows that the superconducting transition temperatures up to 60 K are possible in heavily doped carbon materials despite their various atomistic structures.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Structural motifs and bonding in two families of boron structures predicted at megabar pressures

The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of metastable phases of boron, and bonding analyses were carried out to elucidate their electronic structure. These polymorphs, dynamically stable at 100 GPa, were grouped into two families. Here, the first was derived from the thermodynamic minimum at these conditions, α-Ga, whereas channels comprised the second. Two additional intergrowth structures were uncovered, and it was shown they could be constructed by stacking layers of α-Ga-like and channel-like allotropes on top of each other. A detailed bonding analysis revealed networks of four-center σ-bonding functions linked by two-center B-B bonds in the α-Ga based structures, and networks that were largely composed of three-center σ-bonding functions in the channel-based structures. Seven of these high-pressure phases were found to be metastable at atmospheric conditions, and their Vickers hardnesses were estimated to ≈ 36 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Effects of the iron content and redox state on the structure of sodium borosilicate glasses: A Raman, Moessbauer and boron K-edge XANES spectroscopy study

The structure of iron-bearing sodium borosilicate glasses with up to 10 mol% FeO has been investigated in the range 0.15 ≤ Fe{sup 3+}/SFe ≤ 0.95. According to Moessbauer spectroscopy, Fe{sup 3+} and Fe{sup 2+} are mainly in tetrahedral and octahedral coordination, respectively, although other coordination states exist for both cations. From XANES experiments, we conclude that increasing Fe content and varying redox states have only a minor effect on the relative proportions of BO{sub 3} and BO{sub 4} units. In Raman spectra, a decrease of the proportion of BO{sub 4} species present in danburite-like units (Na{sub 2}O.B{sub 2}O{sub 3}.2SiO{sub 2}) is found upon increasing iron content and oxidizing state. Whereas the insensitivity of the overall boron speciation to iron content and redox state points to weak interactions between boron and iron, the changes affecting BO{sub 4} species do indicate a more subtle interplay between Fe{sup 3+} and the other tetrahedrally coordinated cations (Si,B) because of the competition between tetrahedral Fe{sup 3+} and B{sup 3+} for charge compensation by Na{sup +}. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Boron nitride: Novel ceramic reductant for low‐activity waste vitrification

Abstract During vitrification of radioactive wastes, excessive foaming reduces processing rates within melters by hindering heat transfer from the molten glass pool to the reacting melter feed. Formulations of low‐activity waste (LAW) melter feeds, for vitrification at the Waste Treatment and Immobilization Plant at the Hanford Site, conventionally include the addition of sucrose to mitigate excessive foaming by hastening the denitration process. However, incomplete combustion of sucrose produces organics such as acetonitrile (C 2 H 3 N) that may exceed bounding limits of downstream effluent treatment facilities. Using boron nitride (BN) as an alternate reductant to sucrose, in a representative LAW melter feed reduced C 2 H 3 N production by 90% by preventing the low‐temperature sucrose–nitrate reactions. Furthermore, foaming was suppressed due to the higher decomposition temperature of BN than H 3 BO 3 meaning a delayed reaction of a large fraction of boron with the transient glass‐forming melt until above the foam onset temperature, thus reducing the quantity and viscosity of the connected melt and trapping less gas in the foam layer.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Extending tetrahedral network similarity to carbon: A type-I carbon clathrate stabilized by boron

Clathrates are guest/host framework compounds composed of polyhedral cages, yet despite their prevalence among tetrahedral network formers, clathrates with a carbon host lattice remain unrealized synthetic targets. Here, we report a type-I carbon-based framework—a ubiquitous clathrate structure type found throughout compounds containing tetrahedral building blocks. Following a boron-stabilization scheme based on first-principles predictions in the Ca–B–C system at high pressure, type-I Ca 8 B x C 46−x (x ≈ 9) was synthesized in the archetypal $Pm\bar{3}n$ lattice with stability derived from substitutionally disordered boron atoms on hexagonal ring framework positions. The synthesized clathrate, which is recoverable to ambient conditions, expands topological network similarity across tetrahedral systems and opens possibilities for a broad family of diamond-like, carbon-based compounds with tunable properties based on the wide potential for guest/host-atom substitutions and framework versatility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Dataset for "Resistance of Boron Nitride Nanotubes to Radiation-Induced Oxidation" as published in The Journal of Physical Chemistry C

We present unprecedented results on the damage thresholds and pathways for boron nitride nanotubes (BNNT) under the influence of energetic electrons in an oxidative gas environment, using an environmental aberration-corrected electron microscope over a range of oxygen pressures. We observe a damage cascade process that resists damage until a higher electron dose, compared with carbon nanotubes, initiating at defect-free BNNT sidewalls and proceeding through the conversion from crystalline nanotubes to amorphous boron nitride (BN), resisting oxidation throughout. We compare with prior results on the oxidation of carbon nanotubes and present a model that attributes the onset of damage in both cases to a physisorbed oxygen layer that reduces the threshold for damage onset. Surprisingly, increased temperatures offer protection against damage, as do electron dose rates that significantly exceed the oxygen dose rates, and our model attributes both effects to a physisorbed oxygen population.

Adsorption↗

DOE OSTI2012

Boron-10 ABUNCL Prototype Initial Testing

The Department of Energy Office of Nuclear Safeguards and Security (NA-241) is supporting the project Coincidence Counting With Boron-Based Alternative Neutron Detection Technology at Pacific Northwest National Laboratory (PNNL) for the development of a 3 He proportional counter alternative neutron coincidence counter. The goal of this project is to design, build and demonstrate a system based upon 10 B-lined proportional tubes in a configuration typical for 3 He-based coincidence counter applications. This report provides results of initial testing of an Alternative Boron-Based Uranium Neutron Coincidence Collar (ABUNCL) design built by General Electric Reuter-Stokes. Several configurations of the ABUNCL models, which use 10 B-lined proportional counters in place of 3 He proportional counters for the neutron detection elements, were previously reported. The ABUNCL tested is of a different design than previously modeled. Initial experimental testing of the as-delivered passive ABUNCL was performed, and modeling will be conducted. Testing of the system reconfigured for active testing will be performed in the near future, followed by testing with nuclear fuel.

Kouzes, Richard T.↗

DOE OSTI2013

Boron-10 ABUNCL Prototype Models And Initial Active Testing

coincidence counter↗

DOE OSTI2013

Integrated Test and Evaluation of 3He Replacement Technologies for Safeguards and Nonproliferation Applications – boron-based HLNC-B counter build

A full scale thermal neutron coincidence counter (High Level Neutron Counter – Boron: HLNB) was designed and built during FY12. Following successful functionality demonstration, initial performance evaluation using LANL available neutron and gamma-ray sources was performed during FY13. The results of this activity were shared with international community at the NNSA sponsored workshop on 3 He alternatives organized at LANL in June 2013. Field test of the HLNB is anticipated during FY14 pending funding approval. In addition to HLNB related activities, LANL supported and hosted experimental evaluation of Advanced Boron Uranium Neutron Collar (ABUNCL) designed by GE/RS and evaluated by PNNL. The evaluation involved use of LANL low enriched uranium (LEU) fresh fuel rods in a boiling water reactor (BWR) fuel arrangement. Details of the activities performed during FY13 are described in the following sections.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2013

Boron-10 ABUNCL Models of Fuel Testing

The Department of Energy Office of Nuclear Safeguards and Security (NA-241) is supporting the project Coincidence Counting With Boron-Based Alternative Neutron Detection Technology at Pacific Northwest National Laboratory (PNNL) for the development of a 3He proportional counter alternative neutron coincidence counter. The goal of this project is to design, build and demonstrate a system based upon 10B-lined proportional tubes in a configuration typical for 3He-based coincidence counter applications. This report provides results from MCNP simulations of the General Electric Reuter-Stokes Alternative Boron-Based Uranium Neutron Coincidence Collar (ABUNCL) active configuration model with fuel pins previously measured at Los Alamos National Laboratory. A comparison of the GE-ABUNCL simulations and simulations of 3He based UNCL-II active counter (the system for which the GE-ABUNCL was targeted to replace) with the same fuel pin assemblies is also provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

New Pathways and Metrics for Enhanced, Reversible Hydrogen Storage in Boron-Doped Carbon Nanospaces

This project, since its start in 2007—entitled “Networks of boron-doped carbon nanopores for low-pressure reversible hydrogen storage” (2007-10) and “New pathways and metrics for enhanced, reversible hydrogen storage in boron-doped carbon nanospaces” (2010-13)—is in support of the DOE's National Hydrogen Storage Project, as part of the DOE Hydrogen and Fuel Cells Program’s comprehensive efforts to enable the widespread commercialization of hydrogen and fuel cell technologies in diverse sectors of the economy. Hydrogen storage is widely recognized as a critical enabling technology for the successful commercialization and market acceptance of hydrogen powered vehicles. Storing sufficient hydrogen on board a wide range of vehicle platforms, at energy densities comparable to gasoline, without compromising passenger or cargo space, remains an outstanding technical challenge. Of the main three thrust areas in 2007—metal hydrides, chemical hydrogen storage, and sorption-based hydrogen storage—sorption-based storage, i.e., storage of molecular hydrogen by adsorption on high-surface-area materials (carbons, metal-organic frameworks, and other porous organic networks), has emerged as the most promising path toward achieving the 2017 DOE storage targets of 0.055 kg H2/kg system (“5.5 wt%”) and 0.040 kg H2/liter system.

08 HYDROGEN↗

DOE OSTI2020

Simulations of Sweeping Wave Propagation in a Boron Carbide Plate

In February 2020, experiments were conducted at Los Alamos National Laboratory measuring the propagation of a sweeping wave through a plate of boron carbide which was induced by detonating an adjacent charge of high explosive. Six such shots were red and in each case progress of the wave along the exposed surface of the plate was tracked using photon doppler velocimetry (PDV). In this report we discuss calculations performed using the Lagrangian hydrocode FLAG to model data taken from these experiments. We discuss the models chosen for the different experimental components, the choice of mesh (focusing on, both, two- and three-dimensional geometries), and compare the results from these calculations to experimentally-extracted PDV traces. Notably, we find that the PDV traces for this experiment are most faithfully reproduced using the full three-dimensional geometry, even when the mesh resolution for the three-dimensional calculations was significantly lower than the resolution for the corresponding two-dimensional calculations. We attribute this to the geometry of the experimental setup. Moreover, we find only negligible differences for the PDV traces obtained using the sesame table equation of state for boron carbide and the Gruneisen equation of state.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Tuning the Optical and Photophysical Properties of Boron Aza-Dipyridylmethene dyes for Optoelectronics Application

A series of substituted boron aza-dipyridylmethene (aD) compounds are explored for their attractive photophysical and electrochemical properties as fluorescent emitters for blue OLEDs. Previous work in our lab have demonstrated the synthetic ease of dipyridylmethene monomers and their interesting photophysical properties as homoleptic meso-linked dimers. Using Density Functional Theory (DFT) modeling, we combine our theoretical and experimental efforts to synthesize a library of aD compounds by replacing the meso carbon with nitrogen to destabilize the HOMO energy. The synthesized aD derivatives emit blue light with λ max between 400-460 nm and internal quantum efficiencies above 85 % . From TD-DFT calculations, estimation of the singlet and triplet energies that are deduced from fluorescence and phosphorescence emission, respectively, closely matches the experimental data of ΔE ST ≤ 0.4 eV. Aza-dipyridylmethene show promising potential as blue emitting fluorophores in OLEDs with EQE max = 4.5 %, approaching the maximum theoretical limit of fluorescent (fl) OLED of 5.5 %. Boron aza-dipyridylmethene are synthetically tunable compounds which show interesting photophysical properties for applications in organic electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Seawater pH reconstruction using boron isotopes in multiple planktonic foraminifera species with different depth habitats and their potential to constrain pH and <i>p</i>CO<sub>2</sub> gradients

Boron isotope systematics of planktonic foraminifera from core-top sediments and culture experiments have been studied to investigate the sensitivity ofδ11B of calcite tests to seawater pH. However, our knowledge of the relationship between δ11B and pH remains incomplete for many taxa. Thus, to expand the potential scope of application of this proxy, we report δ11B data for seven different species of planktonic foraminifera from sediment core tops. We utilize a method for the measurement of small samples of foraminifera and calculate the δ11B-calcite sensitivity to pH for Globigerinoides ruber, Trilobus sacculifer (sacc or without sacc), Orbulina universa, Pulleniatina obliquiloculata, Neogloboquadrina dutertrei, Globorotalia menardii, and Globorotalia tumida, including for unstudied core tops and species. These taxa have diverse ecological preferences and are from sites that span a range of oceanographic regimes, including some that are in regions of air–sea equilibrium and others that are out of equilibrium with the atmosphere. The sensitivity of δ11Bcarbonate to δ11Bborate (e.g., Δδ11Bcarbonate/Δδ11Bborate) in core tops is consistent with previous studies for T. sacculifer and G. ruber and close to unity for N. dutertrei, O. universa, and combined deep-dwelling species. Deep-dwelling species closely follow the core-top calibration fo rO. universa, which is attributed to respiration-driven microenvironments likely caused by light limitation and/or symbiont–host interactions. Our data support the premise that utilizing boron isotope measurements of multiple species within a sediment core can be utilized to constrain vertical profiles of pH andpCO2 at sites spanning different oceanic regimes, thereby constraining changes in vertical pH gradients and yielding insights into the past behavior of the oceanic carbon pumps.

54 ENVIRONMENTAL SCIENCES↗