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DOE OSTI2015

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Boron ion beam generation utilizing lanthanum hexaboride cathodes: Comparison of vacuum arc and planar magnetron glow

Boron ion beams are widely used for semiconductor ion implantation and for surface modification for improving the operating parameters and increasing the lifetime of machine parts and tools. For the latter application, the purity requirements of boron ion beams are not as stringent as for semiconductor technology, and a composite cathode of lanthanum hexaboride may be suitable for the production of boron ions. We have explored the use of two different approaches to boron plasma production: vacuum arc and planar high power impulse magnetron in self-sputtering mode. For the arc discharge, the boron plasma is generated at cathode spots, whereas for the magnetron discharge, the main process is sputtering of cathode material. We present here the results of comparative test experiments for both kinds of discharge, aimed at determining the optimal discharge parameters for maximum yield of boron ions. For both discharges, the extracted ion beam current reaches hundreds of milliamps and the fraction of boron ions in the total extracted ion beam is as high as 80%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Ionization equilibrium at the transition from valence-band to acceptor-band migration of holes in boron-doped diamond

A quasi-classical model of ionization equilibrium in the p-type diamond between hydrogen-like acceptors (boron atoms which substitute carbon atoms in the crystal lattice) and holes in the valence band (v-band) is proposed. The model is applicable on the insulator side of the insulator–metal concentration phase transition (Mott transition) in p-Dia:B crystals. The densities of the spatial distributions of impurity atoms (acceptors and donors) and of holes in the crystal are considered to be Poissonian, and the fluctuations of their electrostatic potential energy are considered to be Gaussian. The model accounts for the decrease in thermal ionization energy of boron atoms with increasing concentration, as well as for electrostatic fluctuations due to the Coulomb interaction limited to two nearest point charges (impurity ions and holes). The mobility edge of holes in the v-band is assumed to be equal to the sum of the threshold energy for diffusion percolation and the exchange energy of the holes. On the basis of the virial theorem, the temperature T{sub j} is determined, in the vicinity of which the dc band-like conductivity of holes in the v-band is approximately equal to the hopping conductivity of holes via the boron atoms. For compensation ratio (hydrogen-like donor to acceptor concentration ratio) K ≈ 0.15 and temperature T{sub j}, the concentration of “free” holes in the v-band and their jumping (turbulent) drift mobility are calculated. Dependence of the differential energy of thermal ionization of boron atoms (at the temperature 3T{sub j}/2) as a function of their concentration N is calculated. The estimates of the extrapolated into the temperature region close to T{sub j} hopping drift mobility of holes hopping from the boron atoms in the charge states (0) to the boron atoms in the charge states (−1) are given. Calculations based on the model show good agreement with electrical conductivity and Hall effect measurements for p-type diamond with boron atom concentrations in the range from 3 × 10{sup 17} to 3 × 10{sup 20 }cm{sup −3}, i.e., up to the Mott transition. The model uses no fitting parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Experimental study on boron distribution and transport at plasma-facing components during impurity powder dropping in the Large Helical Device

Toward real-time wall conditioning, impurity powder dropping experiments with boron powder were performed in the 22nd experimental campaign of the Large Helical Device. To examine the deposition and desorption process of boron, we focus on boron hydride (BH) molecules which presumably populate near plasma-facing components. We performed spatially-resolved spectroscopic measurements of emission by boron ions and BH molecules. From the measurement, we found that BH and B + were concentrated on the divertor viewing chord, which suggest boron deposition in the divertor region. By comparing Hγ emissions with and without boron injection, neutral hydrogen shows uniform reduction in the SOL region, whereas less reduction of neutral hydrogen is confirmed in the divertor region. Although emissions from BH and B + increased linearly, emissions by B0 and B4 + became constant after the middle of the discharge. Continuous reduction of carbon density in the core plasma was confirmed even after B 0 and B 4 + became constant. The results may show reduction of hydrogen recycling and facilitation of impurity gettering by boron in the divertor region and thus effective real-time wall conditioning.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Experimental observations of amorphization in multiple generations of boron carbide

Boron carbide is an excellent armor material due to its light weight and ultrahigh hardness. However, high-rate mechanical behavior can be degraded by stress-induced amorphization. In this paper, we review the progressive advances in the understanding of amorphization in three successive generations of boron carbide: stoichiometric (undoped), B-rich, and B/Si codoped boron carbides. For each generation of boron carbide, the crystal structure and microstructure are first discussed. Then, we outline the experimental observations of amorphization made by Raman spectroscopy and transmission electron microscopy. The susceptibility of amorphization in each generation of boron carbide will be compared and the fundamental mechanisms that explain the reduction in amorphization for B-rich and B/Si codoped boron carbides elucidated. Furthermore, comments on future research directions to further broaden and deepen the understanding of stress-induced amorphization of boron carbide are also provided.

36 MATERIALS SCIENCE↗

DOE OSTI2015

SU-E-T-656: Quantitative Analysis of Proton Boron Fusion Therapy (PBFT) in Various Conditions

Purpose: Three alpha particles are concomitant of proton boron interaction, which can be used in radiotherapy applications. We performed simulation studies to determine the effectiveness of proton boron fusion therapy (PBFT) under various conditions. Methods: Boron uptake regions (BURs) of various widths and densities were implemented in Monte Carlo n-particle extended (MCNPX) simulation code. The effect of proton beam energy was considered for different BURs. Four simulation scenarios were designed to verify the effectiveness of integrated boost that was observed in the proton boron reaction. In these simulations, the effect of proton beam energy was determined for different physical conditions, such as size, location, and boron concentration. Results: Proton dose amplification was confirmed for all proton beam energies considered (< 96.62%). Based on the simulation results for different physical conditions, the threshold for the range in which proton dose amplification occurred was estimated as 0.3 cm. Effective proton boron reaction requires the boron concentration to be equal to or greater than 14.4 mg/g. Conclusion: We established the effects of the PBFT with various conditions by using Monte Carlo simulation. The results of our research can be used for providing a PBFT dose database.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2017

Core Reactivity Control for a Soluble Boron Free Small Modular Reactor

Soluble boron has been used in pressurized water reactors (PWRs) to control the core excess reactivity in a uniform and stable way without distorting power distributions. It also enables current commercial PWRs to have high core power density. Despite its outstanding advantages, the soluble boron raises several significant concerns such as soluble boron-induced corrosion of structures, a large amount of liquid waste generation, and a possibility of positive moderator temperature coefficient (MTC) at high boron concentration. These concerns become more serious as the concentration of boron becomes higher. Therefore boron in the primary coolant has been a hindrance to the power uprate and cycle extension operation of PWRs. Currently a government-supported research project is underway to develop technologies for the soluble-boron-free (SBF) operation of a PWR-type small modular reactor (SMR). This paper presents preliminary results of the SBF SMR core reactivity control methods including optimization of burnable absorbers (BA) and control rod design, and development of secondary shutdown system (SSS)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species. We find that BNNTs are often attached to large nanoparticles, suggesting that root-growth is a likely mechanism for their formation. Moreover, the tube-end nanoparticles are composed of boron, without transition metals, indicating that transition metals are not necessary for the arc synthesis of BNNTs. To gain further insight into this process we have studied key mechanisms for root growth of BNNTs on the surface of a liquid boron droplet by ab initio molecular dynamics simulations. We find that nitrogen atoms reside predominantly on the droplet surface where they organize to form boron nitride islands below 2400 K. To minimize contact with the liquid particle underneath, the islands assume non-planar configurations that are likely precursors for the thermal nucleation of cap structures. Once formed, the caps are stable and can easily incorporate nitrogen and boron atoms at their base, resulting in further growth. Our simulations support the root-growth mechanism of BNNTs and provide comprehensive evidence of the active role played by liquid boron.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Learning the stable and metastable phase diagram to accelerate the discovery of metastable phases of boron

Boron, an element of captivating chemical intricacy, has been surrounded by controversies ever since its discovery in 1808. The complexities of boron stem from its unique position between metals and insulators in the Periodic Table. Recent computational studies have shed light on some of the stable boron allotropes. However, the demand for multifunctionality necessitates the need to go beyond the stable phases into the realm of metastability and explore the potentially vast but elusive metastable phases of boron. Traditional search for stable phases of materials has focused on identifying materials with the lowest enthalpy. Here, we introduce a workflow that uses reinforcement learning coupled with decision trees, such as Monte Carlo tree search, to search for stable and metastable boron phases, with enthalpy as the objective. We discover new boron metastable phases and construct a phase diagram that locates their phase space (T, P) at different levels of metastability (ΔG) from the ground state and provides useful information on the domains of relative stability of the various stable and metastable boron phases.

42 ENGINEERING↗

DOE OSTI2023

Global gyrokinetic simulations of electrostatic microturbulent transport in LHD stellarator with boron impurity

Abstract Global gyrokinetic simulations of electrostatic microturbulent transport for discharge # 166256 of the Large Helical Device stellarator in the presence of boron impurity show the co-existence of the ion temperature gradient (ITG) turbulence and trapped electron mode (TEM) turbulence before and during boron powder injection. ITG turbulence dominates in the core, whereas TEM dominates near the edge, consistent with the experimental observations. Linear TEM frequency increases from ∼ 80 kHz to ∼ 100 kHz during boron injection, and ITG frequency decreases from ∼ 20 kHz to ∼ 13 kHz, consistent with the experiments. The poloidal wave number spectrum is broad for both ITG (0–0.5 mm −1 ) and TEM (0–0.25 mm −1 ). The nonlinear simulations with boron impurity show a reduction in the heat conductivity compared to the case without boron. The comparison of the nonlinear transport before and during boron injection shows that the ion heat transport is substantially reduced in the region where the TEM is dominant. However, the average electron heat transport throughout the radial domain and the average ion heat transport in the region where the ITG is dominant are similar. The simulations with boron show the effective heat conductivity values qualitatively agree with the estimate obtained from the experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Crystal structures and formation mechanisms of boron-rich tungsten borides

Boron-rich tungsten borides tend to adopt mechanically unfavorable layered structures but experimentally exhibit excellent mechanical properties rivalling traditional superhard solids. Unravelling the contraindicated structure-property relationship, however, has been impeded by their structural ambiguities because of the difficulty in probing boron and atomic deficiency of these borides. Here, we study crystal structures of boron-rich tungsten borides WB 3+x and WB 2+x by neutron diffraction based on high-quality samples prepared by a high-pressure method, leading to definitive structural resolutions for both borides with unique compositions of WB 5.14 and WB 2.34 . Combined with theoretical calculations, their structural stability is revealed to be closely related to atomic deficiency, which is governed by the valence-band filling with an optimal valence-electron concentration of ~10 per cell. The presence of interstitial boron trimers at the vacant W : 2b sites in WB 5.14 alters the crystal symmetry, making the Wyckoff 2d site more favorably occupied by W, rather than the 2c site, as previously misassigned. Here, the staggered planar boron layers and wrinkled boron bonding in WB 2.34 are identified to be crucial for stabilizing its structure. These findings unveil the longstanding structural mysteries of boron-rich tungsten borides and offer powerful insights for rational design of borides by defect chemistry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1973

Properties of vacuum-evaporated boron films

The work on the properties of thin boron films made by vacuum evaporation of elemental boron using an electron beam as the energy source is reported. The program aimed at characterizing the properties of vacuum evaporated films. The work was directed toward those variables considered to be important in affecting the tensile strength of the boron films. In general, the thickness of the films was less than 0.002 in. The temperature of the substrate on which the boron was condensed was found to be most important. Three distinctly different forms of boron deposit were produced. Although the transition temperature was not sharply defined, at substrate temperatures of less than approximately 600 deg C the boron deposits were amorphous to X-ray. If the substrate were highly polished, the deposits were black and mirror-like. For substrates with coefficients of thermal expansion close to that of boron, the deposits were then continuous and uncracked. The studies suggest that the potential continues to exist for film-type composites to have both high strength and high modulus.

Feakes, F.↗

NASA NTRS1983

Quantum-chemical modeling of boron and noble gas dopants in silicon

The electron effects of the presence of boron and noble gas dopants in a model silicon lattice were investigated using a self-consistent charge extended Hueckel program. The extent of electronic interaction of the noble gas with the lattice is given by: Kr greater than Ar greater than Ne. Theoretically, boron diffusion in the presence of neon, argon or krypton was examined using a self-consistent charge extended Hueckel program. The net energy of interaction between boron and neon is strongly repulsive while argon-boron exhibits a region of relative stability; krypton exhibits behavior similar to argon though no region of stability was found for the range of separations used in the calculations. Finally, it is noted, from the relative energy of the topmost filled molecular orbital associated with boron (in an interstitial position), that activation of the boron does not require boron movement but can be accomplished by indirect transitions.

Aronowitz, S.↗

NASA NTRS1986

A study of the microstructure of a rapidly solidified nickel-base superalloy modified with boron

The microstructures of melt-spun superalloy ribbons with variable boron levels have been studied by transmission electron microscopy. The base alloy was of approximate composition Ni-11% Cr-5%Mo-5%Al-4%Ti with boron levels of 0.06, 0.12, and 0.60 percent (all by weight). Thirty micron thick ribbons display an equiaxed chill zone near the wheel contact side which develops into primary dendrite arms in the ribbon center. Secondary dendrite arms are observed near the ribbon free surface. In the higher boron bearing alloys, boride precipitates are observed along grain boundaries. A concerted effort has been made to elucidate true grain shapes by the use of bright field/dark field microscopy. In the low boron alloy, grain shapes are often convex, and grain faces are flat. Boundary faces frequently have large curvature, and grain shapes form concave polygons in the higher boron level alloys. It is proposed that just after solidification, in all of the alloys studied, grain shapes were initially concave and boundaries were wavy. Boundary straightening is presumed to occur on cooling in the low boron alloy. Boundary migration is precluded in the higher boron alloys by fast precipitation of borides at internal interfaces.

Speck, J. S.↗

NASA NTRS2002

Process of Making Boron-Fiber Reinforced Composite Tape

The invention is an apparatus and method for producing a hybrid boron reinforced polymer matrix composition from powder pre-impregnated fiber tow bundles and a linear array of boron fibers. The boron fibers are applied onto the powder pre-impregnated fiber tow bundles and then are processed within a processing component having an impregnation bar assembly. After passing through variable-dimension forming nip-rollers, the powder pre-impregnated fiber tow bundles with the boron fibers become a hybrid boron reinforced polymer matrix composite tape. A driving mechanism pulls the powder pre-impregnated fiber tow bundles with boron fibers through the processing line of the apparatus and a take-up spool collects the formed hybrid boron-fiber reinforced polymer matrix composite tape.

Patent↗

NASA NTRS2007

Fabrication of Polyimide-Matrix/Carbon and Boron-Fiber Tape

The term HYCARB denotes a hybrid composite of polyimide matrices reinforced with carbon and boron fibers. HYCARB and an improved process for fabricating dry HYCARB tapes have been invented in a continuing effort to develop lightweight, strong composite materials for aerospace vehicles. Like other composite tapes in this line of development, HYCARB tapes are intended to be used to build up laminated structures having possibly complex shapes by means of automated tow placement (ATP) - a process in which a computer-controlled multiaxis machine lays down prepreg tape or tows. The special significance of the present process for making dry HYCARB for ATP is that it contributes to the reduction of the overall cost of manufacturing boron-reinforced composite-material structures while making it possible to realize increased compression strengths. The present process for making HYCARB tapes incorporates a "wet to dry" process developed previously at Langley Research Center. In the "wet to dry" process, a flattened bundle of carbon fiber tows, pulled along a continuous production line between pairs of rollers, is impregnated with a solution of a poly(amide acid) in N-methyl-2-pyrrolidinone (NMP), then most of the NMP is removed by evaporation in hot air. In the present case, the polyamide acid is, more specifically, that of LaRC. IAX (or equivalent) thermoplastic polyimide, and the fibers are, more specifically, Manganite IM7 (or equivalent) polyacrylonitrile- based carbon filaments that have a diameter of 5.2 m and are supplied in 12,000-filament tows. The present process stands in contrast to a prior process in which HYCARB tape was made by pressing boron fibers into the face of a wet carbon-fiber/ poly(amide acid) prepreg tape . that is, a prepreg tape from which the NMP solvent had not been removed. In the present process, one or more layer(s) of side-by-side boron fibers are pressed between dry prepreg tapes that have been prepared by the aforementioned gwet to dry h process. The multilayer tape is then heated to imidize the matrix material and remove most of the remaining solvent, and is pressed to consolidate the multiple layers into a dense tape. For tests, specimens of HYCARB tapes and laminated composite panels made from HYCARB tape were prepared as follows: HYCARB tapes were fabricated as described above. Each panel was made by laying down ten layers of tape, containing, variously, one, two, or three boron-fiber plies and the remainder carbon- fiber-only plies (see figure). Each panel was made by laying down ten layers of tape. Each panel was then cured by heating to a temperature of 225 C for 15 minutes, then pressing at 200 psi (A1.4 MPa) while heating to 371 C, holding at 371 C for 1 hour, then continuing to hold pressure during cooling. Control specimens that were otherwise identical except that they did not contain boron fibers also were prepared. In room-temperature flexural tests, the HYCARB specimens performed comparably to the control specimens; in room-temperature, open-hole compression tests, the HYCARB specimens performed slightly better, by amounts that increased with boron content.

Belvin, Harry L.↗

NASA NTRS2014

Efficient Boron Nitride Nanotube Formation via Combined Laser-Gas Flow Levitation

A process for producing boron nitride nanotubes and/or boron-carbon-nitrogen nanotubes of the general formula B(sub x)C(sub y)N(sub z) The process utilizes a combination of laser light and nitrogen gas flow to support a boron ball target during heating of the boron ball target and production of a boron vapor plume which reacts with nitrogen or nitrogen and carbon to produce boron nitride nanotubes and/or boron-carbon-nitrogen nanotubes of the general formula B(sub x)C(sub y)N(sub z).

Whitney, R. Roy↗

NASA NTRS2015

Efficient Boron-Carbon-Nitrogen Nanotube Formation Via Combined Laser-Gas Flow Levitation

A process for producing boron nitride nanotubes and/or boron-carbon-nitrogen nanotubes of the general formula BxCyNz. The process utilizes a combination of laser light and nitrogen gas flow to support a boron ball target during heating of the boron ball target and production of a boron vapor plume which reacts with nitrogen or nitrogen and carbon to produce boron nitride nanotubes and/or boron-carbon-nitrogen nanotubes of the general formula BxCyNz.

Whitney, R. Roy↗