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DOE OSTI2024

Adaptive finite differencing in high accuracy electronic structure calculations

Abstract A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes.

Briggs, E. L. (ORCID:0000000343983492)↗

DOE OSTI2017

Helicon antenna radiation patterns in a high-density hydrogen linear plasma device

Antenna radiation patterns in the vicinity of a helicon antenna are investigated in hydrogen plasmas produced in the MAGPIE linear plasma device. Using a uniform cold-plasma full-wave code, we model the wave physics in MAGPIE and find good agreement with experimental wave measurements. We show for the first time which antenna elements in a helicon device couple most strongly to the plasma and discuss the physical mechanism that determines this effect. Helicon wavefields in the near field of the antenna are best described in terms of the group velocity and ray direction, while far from the antenna, helicon wavefields behave like plane waves and are best described in terms of eigen-modes. In addition, we present recent 2D axis-symmetric full-wave simulations of the 120 kW helicon source in ProtoMPEX [Rapp et al., IEEE Trans. Plasma Sci. 44(12), 3456–3464 (2016); Caughman et al., J. Vac. Sci. Technol. Vac. Surf. Films 35, 03E114 (2017); and Goulding et al., Fusion Sci. Technol. 72(4), 588–594 (2017)] (ne∼ 5 × 1019 m−3, B0∼ 70 mT, and f= 13.56 MHz) where the antenna radiation patterns are evident, and we provide an interpretation of the numerical results using the ideas developed in this paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Stellar migration and chemical enrichment in the milky way disc: a hybrid model

ABSTRACT We develop a hybrid model of galactic chemical evolution that combines a multiring computation of chemical enrichment with a prescription for stellar migration and the vertical distribution of stellar populations informed by a cosmological hydrodynamic disc galaxy simulation. Our fiducial model adopts empirically motivated forms of the star formation law and star formation history, with a gradient in outflow mass loading tuned to reproduce the observed metallicity gradient. With this approach, the model reproduces many of the striking qualitative features of the Milky Way disc’s abundance structure: (i) the dependence of the [O/Fe]–[Fe/H] distribution on radius Rgal and mid-plane distance |z|; (ii) the changing shapes of the [O/H] and [Fe/H] distributions with Rgal and |z|; (iii) a broad distribution of [O/Fe] at sub-solar metallicity and changes in the [O/Fe] distribution with Rgal, |z|, and [Fe/H]; (iv) a tight correlation between [O/Fe] and stellar age for [O/Fe] > 0.1; (v) a population of young and intermediate-age α-enhanced stars caused by migration-induced variability in the Type Ia supernova rate; (vi) non-monotonic age–[O/H] and age–[Fe/H] relations, with large scatter and a median age of ∼4 Gyr near solar metallicity. Observationally motivated models with an enhanced star formation rate ∼2 Gyr ago improve agreement with the observed age–[Fe/H] and age–[O/H] relations, but worsen agreement with the observed age–[O/Fe] relation. None of our models predict an [O/Fe] distribution with the distinct bimodality seen in the observations, suggesting that more dramatic evolutionary pathways are required. All code and tables used for our models are publicly available through the Versatile Integrator for Chemical Evolution (VICE; https://pypi.org/project/vice).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

High Voltage Insulation and Gas Absorption of Polymers in High Pressure Argon and Xenon Gases

This work advances the development of the high-pressure xenon gas Time projection Chamber (TPC) concept in the search for neutrino-less double beta decay in Xenon136, a promising isotopic candidate. In particular, this work advances the use of electroluminescence (EL) as a nearly noiseless gain mechanism that preserves energy resolution in measurement of the visible energy in the decay—the two emitted electrons. Energy resolution of ~1% FWHM at the Q-value of the decay, 2458 kEV, allows complete separation of the much more copious 2-neutrino mode. The goal is to realize the EL mechanism in a very large parallel plane, nearly optically transparent mesh geometry, on the order of one meter diameter. Additional effort by collaborators at Argonne National Laboratory provide design solutions for the electrostatic boundary conditions of the active volume of the TPC. Solutions for the large mesh have been found in either electroformed grids or a more conventional woven mesh made from stainless steel wire. Posts to maintain approximate planarity are needed to minimize electrostatic deflection. The work has shown that these posts are feasible with certain plastics that can support the high electric field with out discharges.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Single Crystalline GeSe Van Der Waals Ribbons With Uniform Layer Stacking, High Carrier Mobility, and Adjustable Edge Morphology

Abstract Performance of the group IV monochalcogenide GeSe in solar cells, electronic, and optoelectronic devices is expected to improve when high‐quality single crystalline material is used rather than polycrystalline films. Crystalline flakes represent an attractive alternative to bulk single crystals as their synthesis may be developed to be scalable, faster, and with higher overall yield. However, large – and especially large and thin – single crystal flakes are notoriously hard to synthesize. Here it is demonstrated that vapor‐liquid‐solid growth combined with direct lateral vapor‐solid incorporation produces high‐quality single crystalline GeSe ribbons with tens of micrometers size and controllable thickness. Electron microscopy shows that the ribbons exhibit perfect equilibrium (AB) van der Waals stacking order without extended defects across the entire thickness, in contrast to the conventional case of substrate‐supported flakes where material is added via layer‐by‐layer nucleation and growth on the basal plane. Electrical measurements show anisotropic transport and a high Hall mobility of 85 cm 2 V −1 s −1 , on par with the best single crystals to date. Growth from mixed GeSe and SnSe vapors, finally, yields ribbons with unchanged structure and composition but with jagged edges, promising for applications that rely on ample chemically active edge sites, such as catalysis or photocatalysis.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Two-dimensional groove density measurement for gratings by diffraction method

A grating groove density measuring system based on diffraction method has been developed to measure the two-dimensional groove density variations of the VLS gratings at NSRL. The measuring system can provide not only the basic data of the two-dimensional groove density variations for evaluating the imaging properties of grating, but also an important tool for improving the grating manufacturing technology. A commercially available concave grating with a curvature radius of 750 mm was measured to test the accuracy of the measuring system. Results show that the system has a measuring accuracy (ΔN/N) of about 5 × 10{sup −5}. Then the groove density variation parameters of the 1200 lines/mm VLS plane grating used in NSRL is measured by the system. The groove curvature of the VLS plane grating has been observed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

A serendipitous all sky survey for bright objects in the outer solar system

We use seven year's worth of observations from the Catalina Sky Survey and the Siding Spring Survey covering most of the northern and southern hemisphere at galactic latitudes higher than 20° to search for serendipitously imaged moving objects in the outer solar system. These slowly moving objects would appear as stationary transients in these fast cadence asteroids surveys, so we develop methods to discover objects in the outer solar system using individual observations spaced by months, rather than spaced by hours, as is typically done. While we independently discover eight known bright objects in the outer solar system, the faintest having V=19.8±0.1, no new objects are discovered. We find that the survey is nearly 100% efficient at detecting objects beyond 25 AU for V≲19.1 (V≲18.6 in the southern hemisphere) and that the probability that there is one or more remaining outer solar system object of this brightness left to be discovered in the unsurveyed regions of the galactic plane is approximately 32%.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Graph theory data for topological quantum chemistry

Topological phases of noninteracting particles are distinguished by the global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties that are local (at high-symmetry points, lines, and planes) in the Brillouin zone. To bridge this gap, we have previously [Bradlyn et al., Nature (London) 547, 298 (2017)] mapped the problem of constructing global band structures out of local data to a graph construction problem. In this paper, we provide the explicit data and formulate the necessary algorithms to produce all topologically distinct graphs. Furthermore, we show how to apply these algorithms to certain “elementary” band structures highlighted in the aforementioned reference, and thus we identified and tabulated all orbital types and lattices that can give rise to topologically disconnected band structures. Finally, we show how to use the newly developed bandrep program on the Bilbao Crystallographic Server to access the results of our computation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Interpretation of scanning tunneling quasiparticle interference and impurity states in cuprates

We apply a recently developed method combining first principles based Wannier functions with solutions to the Bogoliubov–de Gennes equations to the problem of interpreting STM data in cuprate superconductors. We show that the observed images of Zn on the surface of Bi 2 Sr 2 CaCu 2 O 8 can only be understood by accounting for the tails of the Cu Wannier functions, which include significant weight on apical O sites in neighboring unit cells. This calculation thus puts earlier crude “filter” theories on a microscopic foundation and solves a long-standing puzzle. We then study quasiparticle interference phenomena induced by out-of-plane weak potential scatterers, and show how patterns long observed in cuprates can be understood in terms of the interference of Wannier functions above the surface. Furthermore, our results show excellent agreement with experiment and enable a better understanding of novel phenomena in the cuprates via STM imaging.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Large eddy simulation of particle dispersion analysis in a pressurized reactive fluid–particle system

Pressurized oxy-combustion (POC) is a promising candidate to reduce carbon emissions in power generation. Designing an effective burner plays a vital role in developing new combustion technologies. Because of high pressure, the volumetric fraction of particles in a pressurized oxy-combustor could be higher than that in the conventional combustor, consequently, the particle dynamics in the pressurized vessel need to be evaluated accordingly. Specifically, the present computational work analyzes the pattern of the particle dispersion by extracting the particle mass flow rate and the particle size distribution in the pressurized combustor. A large eddy simulation (LES) with the environment pressure 15-bar and 100 kWth thermal input of fuel particle has been performed. The particle mass flow rates sampled in several cross-section planes strongly fluctuate, indicating the impacts of the flame as well as the gas-phase flow on the particle movement. Animations of the particle-gas flow show that the flow recirculation plays a major role in producing the pulsing phenomenon of the particle mass flow rate.

Li, Lei↗

DOE OSTI2024

The geometry of the modular bootstrap

Abstract We explore the geometry behind the modular bootstrap and its image in the space of Taylor coefficients of the torus partition function. In the first part, we identify the geometry as an intersection of planes with the convex hull of moment curves onR + ⊗ℤ, with boundaries characterized by the total positivity of generalized Hankel matrices. We phrase the Hankel constraints as a semi-definite program, which has several advantages, such as the validity of bounds irrespective of spin truncation. We derive bounds on the gap, twist-gap, and the space of Taylor coefficients themselves. We find that if the gap is above$$ {\Delta }_{\textrm{gap}}^{\ast } $$ ∆ gap ∗ , where$$ \frac{c-1}{12}<{\Delta}_{\textrm{gap}}^{\ast }<\frac{c}{12} $$ c − 1 12 < Δ gap ∗ < c 12 , all coefficients become bounded on both sides and kinks develop in the space. In the second part, we propose an analytic method of imposing the integrality condition for the degeneracy number in the spinless bootstrap, which leads to a non-convex geometry. We find that even at very low derivative order this condition rules out regions otherwise allowed by bootstraps at high derivative order.

Physics↗

DOE OSTI2015

Angular dependent light emission from planar waveguides

We have investigated the angular dependence of amplified spontaneous emission (ASE) and laser emission from an asymmetric and free-standing polymer thin films doped with rhodamine 6G, which is transversely pumped by a pulsed Nd:YAG laser. A semi-leaky waveguide or quasi-waveguide structure has been developed by spin coating technique. In these waveguides, the light was confined by the film/air-film/glass substrate interfaces. At the film/substrate interface, a portion of light will reflect back into the film (guided mode) and the remaining refracted to the substrate resulting in cutoff modes. A blue-shift in ASE has been observed when the pump power was increased from 8 to 20 mW allowing a limited range of tuning of emission wavelength. To study the directionality of the ASE from the waveguide, we have measured the output intensity and FWHM of emission spectra as a function of viewing angle (θ) from the plane parallel to film. From the detailed examination of the output emission spectra, as +θ increases from 0° there has been an initial decrease in output intensity, but at a particular angle ≈10° an increase in output intensity was observed. This additional peak in output intensity as +θ is a clear indication of coexistence of the cutoff mode. We also present a compact solid-state laser based on leaky mode propagation from the dye-doped polymer free-standing film (∼50 μm thickness) waveguide. The partial reflections from the broad lateral surfaces of the free-standing films provided the optical feedback for the laser emission with high directionality. For a pump power of 22 mW, an intense line with FWHM <0.2 nm was observed at 578 nm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

On-chip photonic system using suspended p-n junction InGaN/GaN multiple quantum wells device and multiple waveguides

We propose, fabricate, and characterize the on-chip integration of suspended p-n junction InGaN/GaN multiple quantum wells (MQWs) device and multiple waveguides on the same GaN-on-silicon platform. The integrated devices are fabricated via a wafer-level process and exhibit selectable functionalities for diverse applications. As the suspended p-n junction InGaN/GaN MQWs device operates under a light emitting diode (LED) mode, part of the light emission is confined and guided by the suspended waveguides. The in-plane propagation along the suspended waveguides is measured by a micro-transmittance setup. The on-chip data transmission is demonstrated for the proof-of-concept photonic integration. As the suspended p-n junction InGaN/GaN MQWs device operates under photodiode mode, the light is illuminated on the suspended waveguides with the aid of the micro-transmittance setup and, thus, coupled into the suspended waveguides. The guided light is finally sensed by the photodiode, and the induced photocurrent trace shows a distinct on/off switching performance. These experimental results indicate that the on-chip photonic integration is promising for the development of sophisticated integrated photonic circuits in the visible wavelength region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Imaging the magnetic nanowire cross section and magnetic ordering within a suspended 3D artificial spin-ice

Artificial spin-ice systems are patterned arrays of magnetic nanoislands arranged into frustrated geometries and provide insight into the physics of ordering and emergence. The majority of these systems have been realized in two-dimensions, mainly due to the ease of fabrication, but with recent developments in advanced nanolithography, three-dimensional artificial spin ice (ASI) structures have become possible, providing a new paradigm in their study. Such artificially engineered 3D systems provide new opportunities in realizing tunable ground states, new domain wall topologies, monopole propagation, and advanced device concepts, such as magnetic racetrack memory. Direct imaging of 3DASI structures with magnetic force microscopy has thus far been key to probing the physics of these systems but is limited in both the depth of measurement and resolution, ultimately restricting measurement to the uppermost layers of the system. In this work, a method is developed to fabricate 3DASI lattices over an aperture using two-photon lithography, thermal evaporation, and oxygen plasma exposure, allowing the probe of element-specific structural and magnetic information using soft x-ray microscopy with x-ray magnetic circular dichroism (XMCD) as magnetic contrast. The suspended polymer–permalloy lattices are found to be stable under repeated soft x-ray exposure. Analysis of the x-ray absorption signal allows the complex cross section of the magnetic nanowires to be reconstructed and demonstrates a crescent-shaped geometry. Measurement of the XMCD images after the application of an in-plane field suggests a decrease in magnetic moment on the lattice surface due to oxidation, while a measurable signal is retained on sub-lattices below the surface.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Spin waves above and below the Verwey transition in TbBaFe 2 O 5

TbBaFe 2 O 5+δ (TBFO) is a mixed valence compound with an antiferromagnetic order (T N =450K) that changes along with the crystal structure and conductivity upon cooling below a Verwey-like transition (TV=280K). This type of double-cell-layered perovskite is useful to study putative charge ordering in fractional valence systems because the crystal structure develops unique sites for the different valence states. While the evolution of the static magnetic structure in the different charge ordered states of TBFO is known, in this study we investigate the effect of charge ordering on the magnetic interactions. Dispersive magnetic excitations measured using single crystal inelastic neutron scattering experiments at T=4K V and T=320K>T V are modeled with linear-spin-wave theory to extract anisotropy and superexchange parameters. Below T V , we observe a sizable magnon gap due to an easy-axis magnetic anisotropy that closes above T V due to the evolution of easy-plane anisotropy. The magnetic interactions are found to be highly three-dimensional and change across T V . Above T V , where the conductivity is greater, a damping term is required to model the spin waves that suggests a coupling to valence fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

A New Model for Simulating the Imbibition of a Wetting-Phase Fluid in a Matrix-Fracture Dual Connectivity System

The imbibition experiment is an effective approach for measuring petrophysical properties of porous media, with many such experiments performed over the past decade. Quite some empirical, analytical, and numerical models have been developed to simulate spontaneous imbibition of the wetting phase fluid into porous media, but limitations still exist. In previous studies, the imbibition process has been considered to give a piston-like displacement or the porous medium modeled as multiply-sized pores linked with bonds; both approaches fail to yield comprehensive results due to their neglect of the presence of irregular fractures or nonuniform flow paths through the matrix. By building a numerical model for simulating laboratory-scale experimental data, we performed imbibition tests on several fractured Barnett Shale samples having fractures either parallel ( P ) or transverse ( T ) to the bedding plane and used MATLAB to build a new numerical model by combining the imbibition process in fractures and the matrix using concepts from percolation theory. The experimental data show that the rocks with P -direction fractures have a more steady increase of imbibition rates than the case of T -direction one. As the shale matrix with low pore connectivity hampers the upward water movement, the imbibition rate of shales with T -direction fractures will decrease suddenly after the bottom layer in contact with water is saturated during the initial period. This wetting phase movement (WPM) model can simulate 3D porous media with 2D fractures. The rate of imbibition by fractured porous media is associated with physical parameters such as porosity and fracture distribution (e.g., the number and angle of fractures). Using Monte Carlo methods, we examined fracture parameters and predicted elapsed time and cumulative water imbibition, for the Barnett Shale samples. The results show that the rate of imbibed water mass is sensitive to the number of fractures directly connected to water source, and the connectivity between two neighboring grid cells is a key parameter for the wetting-front progression. The findings of this study can help to better understand the imbibition process with multiple influencing processes and factors in fractured-matrix rocks. Although the experiments, data simulation, and prediction results are based only on Barnett Shale samples, the model is readily applicable to imbibition tests of other fractured rocks to show the spatial and temporal behavior during a dynamic imbibition process that are not easily captured experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Elucidation of perovskite film micro-orientations using two-photon total internal reflectance fluorescence microscopy

The emergence of efficient hybrid organic-inorganic perovskite photovoltaic materials has caused the rapid development of a variety of preparation and processing techniques designed to maximize their performance. As processing methods continue to emerge, it is important to understand how the optical properties of these materials are affected on a microscopic scale. Here polarization resolved two-photon total internal reflectance microscopy (TIRFM) was used to probe changes in transition dipole moment orientation as a function of thermal annealing time in hybrid organic-inorganic lead iodide based perovskite (CH 3 NH 3 PbI 3 ) thin films on glass. These results show that as thermal annealing time is increased the distribution of transition moments pointing out-of-plane decreases in favor of forming areas with increased in-plane orientations. As a result, it was also shown through the axial sensitivity of TIRFM that the surface topography is manifested in the signal intensity and can be used to survey aspects of morphology in coincidence with the optical properties of these films.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tough and circular glass fiber composites via a tailored dynamic boronic ester interface

Glass fiber reinforced polymer (GFRP) composites are valued for their strength and cost-effectiveness. However, traditional GFRPs often face challenges for end-of-life recycling due to their non-depolymerizable thermoset matrices, and long-term performance due to inadequate interfacial adhesion, which can lead to fiber–matrix delamination. Here, in this work, we have designed dynamic fiber–matrix interfaces to allow tough and closed-loop recyclable GFRPs by utilizing a vitrimer, derived from upcycled polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (SEBS) with boronic ester (S-Bpin) and amine-based diol crosslinker. The boronic ester groups in S-Bpin form dynamic covalent bonds with the naturally present hydroxyl groups on the unsized GF surface, which eliminates the need for fiber sizing and enables facile closed-loop recyclability of both the fibers and the vitrimer matrix. The resulting strong fiber–matrix interface, depicted by the Raman mapping, leads to a 552% increase in-plane shear toughness (6.2 ± 0.3 MJ m -3 ) and 27% ultimate tensile strength (361 ± 89.2 MPa) compared to those of the conventional epoxy-based matrix (0.95 ± 0.05 MJ m -3 and 264 ± 59.7 MPa, respectively). The network rearrangement through dynamic boronic ester exchange enables fast thermoformability and repairability of micro-cracks at elevated temperatures. Additionally, both the matrix and composite demonstrate strong adhesion to various surfaces including steel and glasses exhibiting ≥6 MPa lap shear strength, which expands their suitability for diverse industrial applications. The readily created dynamic interface between boronic ester functionalized vitrimer and neat GFs presents a promising strategy for developing closed-loop recyclable, multifunctional structural materials, offering a sustainable alternative to non-recyclable thermoset GFRPs and contributes to a circular economy in composite materials.

36 MATERIALS SCIENCE↗