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At least 307 records · Page 17

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NASA NTRS2016

A Multi-Dimensional Heat Transfer Model of a Tie-Tube and Hexagonal Fuel Element for Nuclear Thermal Propulsion

The Space Capable Cryogenic Thermal Engine (SCCTE) effort considers a nuclear thermal rocket design based around a Low-Enriched Uranium (LEU) design fission reactor. The reactor core is comprised of bundled hexagonal fuel elements that directly heat hydrogen for expansion in a thrust chamber and hexagonal tie-tubes that house zirconium hydride moderator mass for the purpose of thermalizing fast neutrons resulting from fission events. Created 3D steady state Hex fuel rod model with 1D flow channels. Hand Calculation were used to set up initial conditions for fluid flow. The Hex Fuel rod uses 1D flow paths to model the channels using empirical correlations for heat transfer in a pipe. Created a 2-D axisymmetric transient to steady state model using the CFD turbulent flow and Heat Transfer module in COMSOL. This model was developed to find and understand the hydrogen flow that might effect the thermal gradients axially and at the end of the tie tube where the flow turns and enters an annulus. The Hex fuel rod and Tie tube models were made based on requirements given to us by CSNR and the SCCTE team. The models helped simplify and understand the physics and assumptions. Using pipe correlations reduced the complexity of the 3-D fuel rod model and is numerically more stable and computationally more time-efficient compared to the CFD approach. The 2-D axisymmetric tie tube model can be used as a reference "Virtual test model" for comparing and improving 3-D Models.

Gomez, C. F.↗

NASA NTRSDate not supplied

Segmented Hexagonal Antenna Reflector Concentrically Stacked Using Shape Memory Composite Tubular Hinges

A new architecture for solid surface reflector antennas scalable to sizes greater than 10 m is presented. The design combines the compact, lightness and simplicity characteristics of advanced deployable structures to create sub-reflectors that can be assembled in space into larger units using a robotic arm and operations under development by a related parallel project. The seven-panel hexagonal sub-reflector is divided into hexagonal panels of that efficiently stack concentrically and vertically. The central panel is connected to each side panel on the back side by a pair of tubular shape memory composite hinges that enable the required deployment kinematics. A secondary mechanism ultimately closes the interpanel gap. The focus of the paper is on the development of the sub-reflector elements, namely the tubular hinges that use embedded heaters and sensors for actuation, the actuation mechanisms, and the lightweight sandwich construction panels. A finite element analysis parametric study assessed how design features of the hinge affect its stowage and deployment dynamics. The component fabrication and testing plans for the two-panel assembly breadboard model are outlined.

deployable reflectors↗

NASA NTRSDate not supplied

Segmented Hexagonal Antenna Reflector Concentrically Stacked Using Shape Memory Composite Tubular Hinges

deployable reflectors↗

NASA NTRSDate not supplied

Segmented Hexagonal Antenna Reflector Concentrically Stacked Using Shape Memory Composite Tubular Hinges

A new architecture for solid surface reflector antennas scalable to sizes greater than 10 m is presented. The design uses compact, light, and simple advanced deployable structures to create sub-reflectors that can be assembled in space into larger units using a robotic arm. The seven-panel hexagonal sub-reflector is divided into hexagonal panels that stack concentrically and vertically. The central panel is connected to each side panel on the back side by a pair of tubular shape memory composite hinges that enable the required deployment kinematics with controlled dynamics. A secondary mechanism closes the interpanel gap. The focus of the paper is on the development of the sub-reflector elements, namely the tubular hinges that use embedded heaters and sensors for triggering and control, the actuation mechanisms, and the lightweight sandwich construction reflector panels. A parametric study using finite element analyses was conducted to assess how design features of the hinge affect its stowage and deployment dynamics. The preliminary component fabrication and testing results for the two-panel assembly breadboard model are outlined. Finally, the results of the test campaign with the brassboard reflector model are presented. A comparison of deployed reflector surface deviation between the measured surface after the stowage and deployment process and the pre-test scans and the nominal surface revealed root mean square errors of less than 1 mm, as required by X-band radiofrequency transmission.

gravity offloading methods↗

DOE OSTI2013

Room-Temperature Multiferroic Hexagonal LuFeO3

We observed the coexistence of ferroelectricity and weak ferromagnetism at room temperature in the hexagonal phase of LuFeO3 stabilized by epitaxial thin film growth. While the ferroelectricity in hexagonal LuFeO3 can be understood as arising from its polar structure, the observation of weak ferromagnetism at room temperature is remarkable considering the frustrated triangular spin structure. An explanation of the room temperature weak ferromagnetism is proposed in terms of a subtle lattice distortion revealed by the structural characterization. The combination of ferroelectricity and weak ferromagnetism in epitaxial films at room temperature offers great potential for the application of this novel multiferroic material in next generation devices.

Cheng, Xuemei↗

DOE OSTI2015

Development of Hexagonal Nodal Diffusion Codes at National Tsing-Hua University

The development of nodal methods for hexagonal geometry reactors at National Tsing-Hua University is reviewed. In particular, the development of the Hybrid Nodal Green's Function Method in hexagonal geometry is re-cast into the Direct-Coarse Mesh Finite Difference Method for efficient implementation with residual solution techniques such as GMRES. The method is further modified to include a rigorous treatment of non-physical terms that arise from the transverse integration procedure. The treatment follows the conformal mapping approach first developed by Y-A Chao and his co-workers. The overall development is implemented into a code written in C++ and tested on a number of well known benchmarks. The new code is shown to be very highly accurate while extremely efficient computationally.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2013

Simulate-HEX - The multi-group diffusion equation in hexagonal-z geometry

The multigroup diffusion equation is solved for the hexagonal-z geometry by dividing each hexagon into 6 triangles. In each triangle, the Fourier solution of the wave equation is approximated by 8 plane waves to describe the intra-nodal flux accurately. In the end an efficient Finite Difference like equation is obtained. The coefficients of this equation depend on the flux solution itself and they are updated once per power/void iteration. A numerical example demonstrates the high accuracy of the method. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

The Parareal Method for Solving Space-Dependent Neutron Kinetics Equations in Hexagonal-z Geometry

Neutron kinetics plays an important role in reactor safety and analysis. The backward Euler method is the most widely used time integration method in the calculation of space-dependent nuclear reactor kinetics. Xia (2006) used this method to discretize the derivative of flux, and adopted the analytic integration to discretize the delayed neutron precursor concentrations. Diagonally Implicit Runge-Kutta (DIRK) method owns high accuracy and excellent stability, and it was applied in the rectangle core for calculating core the nuclear reactor kinetics by Wenbo Zhao (2013). Recently, DIRK was applied to the neutron kinetics for hexagonal-z geometry application (CAI, 2016). As solving the neutron kinetics equations is very time-consuming and the number of available cores continues to increase with parallel architectures evolving, parallel algorithms need to be designed in order to effectively utilize the available resources. However, it is difficult to parallel in time axis because the later moment is strongly dependent on the previous moment. Some methods have been proposed to parallel in time algorithm over the last decades. One of the famous methods to realize time parallelism is the Parareal algorithm (Lions, 2001), which offers a promising approach to increase the degree of concurrency. More than one decade from this method first proposed, this method has been studied and applied in the many fields of applied mathematics, physics, chemistry, parallel computing, etc. Fischer (2014 applied the Parareal method in the field of the Navier-Stokes Equations. Baudron (2014) combined the Parareal method with finite element method to solve the neutron kinetics equations, where the Parareal method was implemented based on the implicit Euler method or method. In this paper, the Parareal method is studied in the hexagonal-z geometry with the help of DIRK developed for neutron kinetics equations (CAI, 2016)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Ordered hexagonal columnar liquid crystalline self-assembly of mesogen-free sulfonylated side-chain chiral polyethers and their high dielectric property

To achieve large spontaneous polarization for ferroelectric liquid crystalline polymers, we have designed a series of mesogen-free isotactic polyethers with sulfonylated side chains. Different from prior studies using linear alkyl side chains, in this work a methyl branch was implemented in the alkyl side chains of the chiral polyethers. As a result of the continuous twist from the methyl branches and strong dipole-dipole interactions among neighboring sulfonyl groups, a helical chain conformation with tilted side chains was achieved. When the branched side chains were short (e.g., C5) and double chirality existed in both the main chain and side chains, a crystalline structure was obtained. When the branched side chains were long (e.g., ≥ C8) and single chirality existed in the main chain, an ordered hexagonal columnar liquid crystalline phase was induced. Their high-field dielectric property was studied by electric displacement-electric field (D-E) loop tests; however, no ferroelectric behavior was observed up to 200 MV/m. It was considered that the dipole-dipole interaction among neighboring sulfonyl groups in the helical chains was too strong to allow easy ferroelectric flipping.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride

Spin qubit defects in two-dimensional materials have a number of advantages over those in three-dimensional hosts including simpler technologies for defect creation and control, as well as qubit accessibility. In this work, we select the V B C B defect in the hexagonal boron nitride (hBN) as a possible optically controllable spin qubit and explain its triplet ground state and neutrality. In this defect a boron vacancy is combined with a carbon dopant substituting the closest boron atom to the vacancy. Our density-functional-theory calculations confirmed that the system has dynamically stable spin triplet and singlet ground states. As revealed from our linear response GW calculations, the spin-sensitive electronic states are localized around the three undercoordinated N atoms and make local peaks in the density of electronic states within the bandgap. Using the triplet and singlet ground state energies, as well as the energies of the optically excited states, obtained from solution to the Bethe–Salpeter equation, we construct the spin-polarization cycle, which is found to be favorable for the spin qubit initialization. The calculated zero-field splitting parameters ensure that the splitting energy between the spin projections in the triplet ground state is comparable to that of the known spin qubits. We thus propose the V B C B defect in hBN as a promising spin qubit.

2D BN↗

DOE OSTI2022

Scalable Synthesis of Monolayer Hexagonal Boron Nitride on Graphene with Giant Bandgap Renormalization

Abstract Monolayer hexagonal boron nitride (hBN) has been widely considered a fundamental building block for 2D heterostructures and devices. However, the controlled and scalable synthesis of hBN and its 2D heterostructures has remained a daunting challenge. Here, an hBN/graphene (hBN/G) interface‐mediated growth process for the controlled synthesis of high‐quality monolayer hBN is proposed and further demonstrated. It is discovered that the in‐plane hBN/G interface can be precisely controlled, enabling the scalable epitaxy of unidirectional monolayer hBN on graphene, which exhibits a uniform moiré superlattice consistent with single‐domain hBN, aligned to the underlying graphene lattice. Furthermore, it is identified that the deep‐ultraviolet emission at 6.12 eV stems from the 1s‐exciton state of monolayer hBN with a giant renormalized direct bandgap on graphene. This work provides a viable path for the controlled synthesis of ultraclean, wafer‐scale, atomically ordered 2D quantum materials, as well as the fabrication of 2D quantum electronic and optoelectronic devices.

2D heterostructures↗

DOE OSTI2022

A Review of Scalable Hexagonal Boron Nitride ( h -BN) Synthesis for Present and Future Applications

Hexagonal boron nitride (h-BN) is a layered inorganic synthetic crystal exhibiting high temperature stability and high thermal conductivity. As a ceramic material it has been widely used for thermal management, heat shielding, lubrication, and as a filler material for structural composites. Recent scientific advances in isolating atomically thin monolayers from layered van der Waals crystals to study their unique properties has propelled research interest in mono/few layered h-BN as a wide bandgap insulating support for nanoscale electronics, tunnel barriers, communications, neutron detectors, optics, sensing, novel separations, quantum emission from defects, among others. Realizing these futuristic applications hinges on scalable cost-effective high-quality h-BN synthesis. Here, in this work, the authors review scalable approaches of high-quality mono/multilayer h-BN synthesis, discuss the challenges and opportunities for each method, and contextualize their relevance to emerging applications. Maintaining a stoichiometric balance B:N = 1 as the atoms incorporate into the growing layered crystal and maintaining stacking order between layers during multi-layer synthesis emerge as some of the main challenges for h-BN synthesis and the development of processes to address these aspects can inform and guide the synthesis of other layered materials with more than one constituent element. Finally, the authors contextualize h-BN synthesis efforts along with quality requirements for emerging applications via a technological roadmap.

2D materials↗

DOE OSTI2024

Sequential Dual Alignments Introduce Synergistic Effect on Hexagonal Boron Nitride Platelets for Superior Thermal Performance

Planarly aligning 2D platelets is challenging due to their additional orientational freedom compared to 1D materials. Here, this study reports a sequential dual-alignment approach, employing an extrusion-printing-induced shear force and rotating-magnetic-field-induced force couple for platelet planarly alignment in a yield-stress support bath. It is hypothesized that the partial alignment induced by a directional shear force facilitates subsequent axial rotation of the platelets for planar alignment under an external force couple, resulting in a synergistic alignment effect. This sequential dual-alignment approach achieves better planar alignment of 2D modified hexagonal boron nitride (mhBN). Specifically, the thermal conductivity of the 40 wt% mhBN/epoxy composite is significantly higher (692%) than that of unaligned composites, surpassing the cumulative effect of individual methods (only 133%) with a 5 times more synergistic effect. For 30, 40, and 50 wt% mhBN composites, the thermal conductivity values (5.9, 9.5, and 13.8 W m –1 K –1 ) show considerable improvement compared to the previously reported highest values (5.3, 6.6, and 8.6 W m –1 K –1 ). Additionally, a 3D mhBN/epoxy heat sink is printed and evaluated to demonstrate the feasibility of device fabrication. The approach enables the planar alignment of electrically or thermally conducting 2D fillers during 3D fabrication.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Sieving Hydrogen Isotopes via Machine Learning Assisted Chemical Vapor Deposition (CVD) of High‐Quality Monolayer Hexagonal Boron Nitride (h‐BN) on Iron Foils

Atomically thin two-dimensional (2D) ceramics, such as monolayer hexagonal boron nitride (h-BN), present potential for disruptive advances in separations. However, sub-atomic scale separation of hydrogen isotopes (H + /D + ) require near pristine 2D material membranes, and scalable synthesis of such high-quality h-BN comparable to mechanically exfoliated crystals remains a significant challenge. Here, we report a scalable Fe-catalyzed chemical vapor deposition (CVD) process for bottom-up synthesis of large-area, high-quality monolayer h-BN films, overcoming key limitations of conventional ammonia-based routes. By leveraging mechanistic insights and higher CVD temperatures, we suppress multilayer formation and achieve uniform monolayer h-BN coverage on commercially available Fe foils. Machine learning enables systematic exploration of the complex, multi-dimensional CVD parameter space (growth time, temperature, precursor temperature, multilayer faction, coverage), providing data-driven approaches to visualize and identify process regimes facilitating predominantly monolayer h-BN growth with minimal secondary nuclei/ad-layers. The optimized Fe-catalyzed CVD h-BN membranes show high-quality as observed by proton/deuteron (H + /D + ) selectivity ≈8.45, approaching the highest quality benchmark of mechanically exfoliated h-BN (H + /D + selectivity ≈10) as well as significantly outperforming Cu-catalyzed CVD h-BN membranes (H + /D + selectivity ≈3.62, control selectivity ≈1.7). Our work provides a scalable cost-effective route for high-quality monolayer h-BN synthesis for sub-atomic scale separations (H + /D + ) and demonstrates the broader potential of machine learning-guided optimization of CVD for advancing synthesis of 2D materials.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Growth Dynamics of Millimeter-Sized Single-Crystal Hexagonal Boron Nitride Monolayers on Secondary Recrystallized Ni (100) Substrates

The outstanding physical properties of 2D materials have sparked continuous research interest in exploiting these materials for next-generation high-performance electronic and photonic technology. Scalable synthesis of high-quality large-area 2D hexagonal boron nitride (h-BN) is a crucial step toward the ultimate success of many of these applications. In this work, a synthetic approach in which secondary recrystallized Ni (100) substrates underwent a carburization process, followed by the growth of h-BN in a molecular beam epitaxy system is designed. The h-BN growth dynamics is studied by tuning different growth parameters including the substrate temperature, and the boron and nitrogen source flux ratio. With assistance from density functional theory calculations, the role of interstitial C atoms in promoting h-BN growth by enhancing the catalytic effect of the transition metal, which lowers the nucleation activation energy barrier, is rationalized. Furthermore, through the control of the growth parameters, a single-crystal h-BN monolayer domain as large as 1.4 mm in edge length is achieved. In addition, a high-quality, continuous, large-area h-BN single-layer film with a breakdown electric field of 9.75 MV cm -1 is demonstrated. The high value of the breakdown electric field suggests that single-layer h-BN has extraordinary dielectric strength for high-performance 2D electronics applications.

2D↗

DOE OSTI2019

Selective Oxidative Cracking of n –Butane to Light Olefins over Hexagonal Boron Nitride with Limited Formation of CO x

In recent years, hexagonal boron nitride (hBN) has emerged as an unexpected catalyst for the oxidative dehydrogenation of alkanes. Here, the versatility of hBN was extended to alkane oxidative cracking chemistry by investigating the production of ethylene and propylene from n-butane. Cracking selectivity was primarily controlled by the ratio of n-butane to O 2 within the reactant feed. Under O 2 -lean conditions, increasing temperature led to increased selectivity to ethylene and propylene and decreased selectivity to CO x . In addition to surface-mediated chemistry, homogeneous gas-phase reactions likely contributed to the observed product distribution, and a reaction mechanism was proposed based on these observations. Here, the catalyst showed good stability under oxidative cracking conditions for 100 h time-on-stream while maintaining high selectivity to ethylene and propylene.

03 NATURAL GAS↗

DOE OSTI2022

Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co) 1+2 x Ti 1– x O 3 Thin Films

In this work, a computer code for simulating high-resolution X-ray diffraction (XRD) data from disordered crystals with arbitrary spatial composition and local lattice parameters is developed. Simulated patterns are compared with the experimental data collected on a single phase, highly crystalline (Ni 0.42 Co 0.58 ) 2.22 Ti 0.39 O 3 solid-solution thin film exhibiting a large number of subsidiary minima. As a case study, the edge dislocations in hexagonal (Ni,Co) 3 O 3 thin films with Burgers vector parallel and perpendicular to the a-axis and c-axis, respectively, are modeled. No peak profiles are assumed and thus issues related to profile fitting are avoided. Both macroscopic features, such as film thickness, and atomic-scale structure, such as dislocations, are simultaneously modeled. Simulations are run on a desktop machine. Commonly applied database-based phase identification routines can result in wrong phase identification, unless intensities are properly modeled. Modeling tools of diffractometer manufacturers are compared with the present approach. An example of how simulated reciprocal lattice patterns can be used to choose relevant measurement geometries in defected thin films is given.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Optical Properties of Low‐Defect Large‐Area Hexagonal Boron Nitride for Quantum Applications

Intrinsic defects and their concentrations in hexagonal boron nitride (h-BN) play a key role in single-photon emission. In this study, the optical properties of large-area multilayer h-BN-on-sapphire grown by metal-organic chemical vapor deposition are explored. Based on the detailed spectroscopic characterization using both cathodoluminescence (CL) and photoluminescence (PL) measurements, the material is devoid of random single-point defects instead of a few clustered complex defects. The emission spectra of the measurements confirm a record-low-defect concentration of ≈10 4 cm −2 . Post-annealing, no significant changes are observed in the measured spectra and the defect concentrations remain unaltered. Through CL and PL spectroscopy, an optically active boron vacancy spin defect is identified and a novel complex defect combination arising from carbon impurities is revealed. This complex defect, previously unreported, signifies a unique aspect of the material. In these findings, the understanding of defect-induced optical properties in h-BN films is contributed, providing insights for potential applications in quantum information science.

42 ENGINEERING↗