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At least 1,315 records · Page 73

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Spark Breakdown Threshold in Non-Uniform Fields

We develop a criterion for spark breakdown in non-uniform field geometries with positive polarity and small electrode separations so that breakdown evolves without the formation of a leader. We arrive at the spark-breakdown criterion by framing it in terms of gain and instability conditions, whose relative importance are established from an analysis of the experimental breakdown characteristics and correlations with streamer behavior in short gaps. Results are presented in the context of two generic geometries having coaxial and point-plane electrodes. For nearly uniform field situations, we re-confirm that the breakdown criterion obtained by the usual extension of either the Townsend or Meek criteria satisfactorily predicts the experimental results. On the other hand, for increasing non-uniformity, the results for the corona and spark branches of the breakdown characteristics are shown inconsistent with a breakdown criterion solely based on either the Townsend or streamer mechanisms. In particular, the avalanche gain factor, the primary component of the Townsend and streamer criteria does not determine the spark breakdown criterion. Streamers can cross the gap for a significantly wide range of applied voltages without triggering a spark. We find that it is the instability condition, derived from a relation between the minimum Laplacian field in the gap and the local streamer body field (which we relate to the streamer sustaining field), that is sufficient for determining the spark threshold thereby yielding a breakdown criterion. We examine the physics of the discharge occurring in the several parts of the nonuniform field gap to elucidate the underpinning of the threshold criterion. These include streamer stability and branching in the stressed electrode region, cathode fall setup near the planar-type electrode, and importantly, the renewed ionization of the discharge resulting from neutral expansion of the gas discharge driven by currents, which are critically dependent on the minimum field level in the gap. We also discuss experiments which were carried out to examine instabilities associated with the streamer breakdown of uniform gaps with triggering.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Atomistic modeling of Mg/Nb interfaces: shear strength and interaction with lattice glide dislocations

Here, using a newly developed embedded-atom-method potential for Mg–Nb, the semi-coherent Mg/Nb interface with the Kurdjumov–Sachs orientation relationship is studied. Atomistic simulations have been carried out to understand the shear strength of the interface, as well as the interaction between lattice glide dislocations and the interface. The interface shear mechanisms are dependent on the shear loading directions, through either interface sliding between Mg and Nb atomic layers or nucleation and gliding of Shockley partial dislocations in between the first two atomic planes in Mg at the interface. The shear strength for the Mg/Nb interface is found to be generally high, in the range of 0.9–1.3 GPa depending on the shear direction. As a consequence, the extents of dislocation core spread into the interface are considerably small, especially when compared to the case of other “weak” interfaces such as the Cu/Nb interface.

36 MATERIALS SCIENCE↗

Online monitoring of solutions within microfluidic chips: simultaneous Raman and UV-Vis absorption spectroscopies

Microfluidics is an appealing analytical tool in the global effort to close the nuclear fuel cycle. Using a microfluidic chip permits analysis of greatly reduced sample volumes compared to what is necessary for traditional analytical methods. There is a commensurate reduction in disposal volume and cost. Development of spectroscopic methods practicable on the microscale are necessary to take advantage of the microchip configuration. This study uses simultaneously applied UV-vis and micro-Raman spectroscopies adapted to function on the microscale to analyze in situ both the Nd3+ (UV-vis active) and HNO3 (Raman active) concentrations in the same sample. An adjustable translation platform was designed to hold the micro-Raman probe above and perpendicular to the chip face, and the UV-vis probe in the plane of the chip. These complimentary spectral techniques when processed through multivariate PLS (Partial Least Squares) models gave an accurate picture of the widely varying solution concentrations as a function of time for each solution component. Solution matrix effects can drastically alter analyte signatures as measured by both UV-vis absorbance and Raman spectroscopy. PLS methods successfully modeled these spectral changes and accurately measured concentrations of components of interest within the microfluidic chip.

on-line monitoring, microfluidics, Raman, UV-vis↗

Tunable magnetism in metal adsorbed fluorinated nanoporous graphene

Developing nanostructures with tunable magnetic states is crucial for designing novel data storage and quantum information devices. Using density functional theory, we study the thermodynamic stability and magnetic properties of tungsten adsorbed tri-vacancy fluorinated (TVF) graphene. We demonstrate a strong structure-property relationship and its response to external stimuli via defect engineering in graphene-based materials. Complex interplay between defect states and the chemisorbed atom results in a large magnetic moment of 7 μ B along with high in-plane magneto-crystalline anisotropy energy (MAE) of 17 meV. Under the influence of electric field, spin crossover effect accompanied by a change in the MAE is observed. The ascribed change in spin-configuration is caused by the modification of exchange coupling between defect states and a change in the occupation of d-orbitals of the metal complex. In conclusion, our predictions open a promising way towards controlling the magnetic properties in graphene based spintronic and non-volatile memory devices.

36 MATERIALS SCIENCE↗

Integrated profiling of three dimensional cell culture models and 3D microscopy

Motivation: Our goal is to develop a screening platform for quantitative profiling of colony organizations in 3D cell culture models. The 3D cell culture models, which are also imaged in 3D, are functional assays that mimic the in vivo characteristics of the tissue architecture more faithfully than the 2D cultures. However, they also introduce significant computational challenges, with the main barriers being the effects of growth conditions, fixations and inherent complexities in segmentation that need to be resolved in the 3D volume. Results: A segmentation strategy has been developed to delineate each nucleus in a colony that overcomes (i) the effects of growth conditions, (ii) variations in chromatin distribution and (iii) ambiguities formed by perceptual boundaries from adjacent nuclei. The strategy uses a cascade of geometric filters that are insensitive to spatial nonuniformity and partitions a clump of nuclei based on the grouping of points of maximum curvature at the interface of two neighboring nuclei. These points of maximum curvature are clustered together based on their coplanarity and proximity to define dissecting planes that separate the touching nuclei. The proposed curvature-based partitioning method is validated with both synthetic and real data, and is shown to have a superior performance against previous techniques. Validation and sensitivity analysis are coupled with the experimental design that includes a non-transformed cell line and three tumorigenic cell lines, which covers a wide range of phenotypic diversity in breast cancer. Colony profiling, derived from nuclear segmentation, reveals distinct indices for the morphogenesis of each cell line.

59 BASIC BIOLOGICAL SCIENCES↗

Selected advances in small-angle scattering and applications they serve in manufacturing, energy and climate change

Innovations in small-angle X-ray and neutron scattering (SAXS and SANS) at major X-ray and neutron facilities offer new characterization tools for researching materials phenomena relevant to advanced applications. For SAXS, the new generation of diffraction-limited storage rings, incorporating multi-bend achromat concepts, dramatically decrease electron beam emittance and significantly increase X-ray brilliance over previous third-generation sources. This results in intense X-ray incident beams that are more compact in the horizontal plane, allowing significantly improved spatial resolution, better time resolution, and a new era for coherent-beam SAXS methods such as X-ray photon correlation spectroscopy. Elsewhere, X-ray free-electron laser sources provide extremely bright, fully coherent, X-ray pulses of <100 fs and can support SAXS studies of material processes where entire SAXS data sets are collected in a single pulse train. Meanwhile, SANS at both steady-state reactor and pulsed spallation neutron sources has significantly evolved. Developments in neutron optics and multiple detector carriages now enable data collection in a few minutes for materials characterization over nanometre-to-micrometre scale ranges, opening up real-time studies of multi-scale materials phenomena. SANS at pulsed neutron sources is becoming more integrated with neutron diffraction methods for simultaneous structure characterization of complex materials. In this paper, selected developments are highlighted and some recent state-of-the-art studies discussed, relevant to hard matter applications in advanced manufacturing, energy and climate change.

36 MATERIALS SCIENCE↗

Evaluation of the microangiographic fluoroscope (MAF) using generalized system performance metrics

Purpose: The performance of a newly developed, high resolution, microangiographic fluoroscope (MAF) (35 {mu}m pixel pitch and 300 {mu}m thick CsI phosphor) was evaluated using a generalized linear system analysis and compared with that of a standard amorphous Si thin film transistor flat panel detector (FPD) (194 {mu}m pixel pitch and 600 {mu}m thick CsI phosphor). The linear system metrics such as modulation transfer function (MTF), noise power spectrum, and detection quantum efficiency (DQE) are commonly used to gauge the intrinsic detector performance in the detector plane. However, these linear system metrics do not provide information about the image receptor performance in a real system since they do not include the effects of other parameters such as focal spot distribution, scatter radiation, and geometric unsharpness, which may compromise detector performance characteristics. Use of generalized linear system metrics [generalized modulation transfer function (GMTF), generalized normalized noise power spectrum (GNNPS), and generalized detection quantum efficiency (GDQE)] that include these effects gives a more meaningful, complete, and appropriate evaluation of detector performance as part of the imaging system. Methods: A uniform head equivalent phantom was used to simulate realistic clinical parameters and x-ray spectra. The detector MTFs were measured using the slanted edge method and the focal spot MTFs were measured using a pinhole assembly. The scatter MTF was simulated and the scatter fraction was measured for a head-equivalent phantom. The generalized system metrics were calculated for different combinations of three choices of focal spots and three different magnifications with two different air-gaps. The performance of the MAF was also illustrated using stent images obtained with different focal spots under similar conditions. Results: Results for the generalized metrics provide a quantitative description of the performance of the imaging system for both detectors. This generalized analysis demonstrated that both detectors have similar imaging capabilities at lower spatial frequencies, but that the MAF has superior performance over the FPD at higher frequencies even when considering focal spot blurring and scatter. Conclusions: This generalized performance analysis demonstrates the significance of focal spot size, magnification, and scatter on the system performance metrics (GMTF, GNNPS, and GDQE). Although the ideal detector performance characteristics of the MAF are not fully realized due to these other system factors, it still retains an advantage in DQE at high spatial frequencies over the FPD. Similar studies based on the generalized linear system metrics can serve as an efficient tool to evaluate total system capabilities under different realistic conditions to enable optimal design for specific imaging tasks.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Template Synthesis, Structure, and Magnetic Properties of Layered Nanowires

Nanowires (NWs) consisting of Ni/Cu and Co/Cu alternating layers with a diameter of 100 nm and layer thicknesses varying between 10 and 500 nm are prepared by template synthesis in pores of polymer track-etched membranes. Bath compositions and different regimes for pulsed electrodeposition of NWs are explored. A procedure for electrodeposition of NWs using pulses of equal charge is developed. By diminishing the amount of charge per pulse, initially we manage to lower the layer thickness to 10–15 nm, but further diminishing of charge in pulses leads to the blending of elemental composition of adjacent layers and/or formation of rod–shell nanostructures within the NWs. The coercive force (15–30 mT) and residual magnetization of our layered NWs are determined from magnetization measurements. For NWs with a layer thickness of 50–100 nm, the magnetization curves recorded in the out-of-plane and in-plane geometries are similar in shape and have similar parameters. For NWs with thicker layers (250 and 500 nm), magnetization curves are markedly different due to magnetic anisotropy (an easy magnetization axis emerges longitudinally to NWs) and interference between neighboring NWs. Magnetic force microscopy of isolated NWs identifies that the NWs comprise magnetic regions extending over ~100–150 nm. The NW can be partially remagnetized by applying an external magnetic field (+16 mT) longitudinally.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Virtual machine-based simulation platform for mobile ad-hoc network-based cyber infrastructure

In modeling and simulating complex systems such as mobile ad-hoc networks (MANETs) in de-fense communications, it is a major challenge to reconcile multiple important considerations: the rapidity of unavoidable changes to the software (network layers and applications), the difficulty of modeling the critical, implementation-dependent behavioral effects, the need to sustain larger scale scenarios, and the desire for faster simulations. Here we present our approach in success-fully reconciling them using a virtual time-synchronized virtual machine(VM)-based parallel ex-ecution framework that accurately lifts both the devices as well as the network communications to a virtual time plane while retaining full fidelity. At the core of our framework is a scheduling engine that operates at the level of a hypervisor scheduler, offering a unique ability to execute multi-core guest nodes over multi-core host nodes in an accurate, virtual time-synchronized manner. In contrast to other related approaches that suffer from either speed or accuracy issues, our framework provides MANET node-wise scalability, high fidelity of software behaviors, and time-ordering accuracy. The design and development of this framework is presented, and an ac-tual implementation based on the widely used Xen hypervisor system is described. Benchmarks with synthetic and actual applications are used to identify the benefits of our approach. The time inaccuracy of traditional emulation methods is demonstrated, in comparison with the accurate execution of our framework verified by theoretically correct results expected from analytical models of the same scenarios. In the largest high fidelity tests, we are able to perform virtual time-synchronized simulation of 64-node VM-based full-stack, actual software behaviors of MANETs containing a mix of static and mobile (unmanned airborne vehicle) nodes, hosted on a 32-core host, with full fidelity of unmodified ad-hoc routing protocols, unmodified application executables, and user-controllable physical layer effects including inter-device wireless signal strength, reachability, and connectivity.

97 MATHEMATICS AND COMPUTING↗

The Center for Momentum Transport and Flow Organization in Plasmas - Final Scientific Report

Overview of University of Colorado Efforts: The University of Colorado group has focused on two primary fronts during the grant period: development of a variety of multi-point diagnostic and/or imaging analysis techniques, and momentum-transport related experiments on a variety of devices (NSTX at PPPL, CSDX at UCSD, LAPD at UCLA, DIII-D at GA). Experimental work has taken advantage of several diagnostic instruments, including fast-framing cameras for imaging of electron density fluctuations (either directly or using injected gas puffs), ECEI for imaging of electron temperature fluctuations, and multi-tipped Langmuir and magnetic probes for corroborating measurements of Reynolds and Maxwell stresses. Mode Characterization in CSDX: We have performed a series of experiments at the CSDX linear device at UCSD, in collaboration with Center PI G. Tynan's group. The experiments included a detailed study of velocity estimation techniques, including direct comparisons between Langmuir probes and image-based velocimetry from fast-framing camera data. We used the camera data in a second set of studies to identify the spatial and spectral structure of coherent modes, which illuminates wave behavior to a level of detail previously unavailable, and enables direct comparison of dispersion curves to theoretical estimates. In another CSDX study, similar techniques were used to demonstrate a controlled transition from nonlinearly coupled discrete eigenmodes to fully developed broadband turbulence. The axial magnetic field was varied from 40-240 mT, which drove the transition. At low magnetic fields, the plasma is dominated by drift waves. As the magnetic field is increased, a strong potential gradient at the edge introduces an ExB shear-driven instability. At the transition, another mode with signatures of a rotation-induced Rayleigh–Taylor instability appears at the central plasma region. Concurrently, large axial velocities were found in the plasma core. For larger magnetic fields, all of the instabilities co-exist, leading to rich plasma dynamics and fully developed broadband turbulence. Edge-Turbulence and Flow Experiments in NSTX: A series of Gas Puff Imaging (GPI) observations on NSTX revealed a quasi-periodic oscillation in the plasma edge preceding the L-H transition in a limited set of neutral beam heated plasmas. These ~3 kHz flow oscillations exhibit both long wavelength and long correlation lengths, suggesting they are zonal-flow-like. The flow oscillations are strongly correlated with modulations of the level of edge turbulence, thus the system appears to undergo a predator--prey-type limit-cycle preceding the L-H transition. However, a clear trigger for the L-H transition was not observed. Reynolds stress profiles were obtained directly from image velocimetry for L-mode periods ELM-Precursor Studies in NSTX: A separate study based on NSTX-GPI data captured the two-dimensional evolution of edge-localized mode (ELM) precursors. Precursor events were observed preceding ELMs and ELM-induced H–L back-transitions in radio-frequency heated H-mode plasmas, and the growth of the precursor mode through the ELM filamentation was imaged in the plane perpendicular to the local B-field. Strong edge intensity modulations appeared to propagate in the electron diamagnetic direction while steadily drifting radially outwards. Intensity fluctuations were observed at frequencies around 20 kHz and wavenumbers of 0.05-0.2 cm -1 . Upon growing to a trigger point, precursor fluctuations were seen to form filamentary structures and move into the scrape-off layer (SOL) explosively with radial velocities peaking at 8 km/s. Once in the SOL, filaments reverse their propagation direction and travel in the ion diamagnetic direction. Edge intensity fluctuations were strongly correlated with magnetic signals from Mirnov coils, and toroidally distributed coils estimated toroidal mode numbers of n=5-10. Quantitatively similar precursors have been observed in ohmic H-mode plasmas as well, though significantly fewer events are seen in the ohmic cases and none were observed in the near-threshold NBI H-modes studied. Development of Velocimetry and Image Analysis Techniques: Along with the experiments listed above, the Colorado group has continued to explore various velocimetry techniques and their range of validity. We have developed a “linear optical flow” code, which calculates smooth velocity maps while accurately assessing local regions of high curl. This is critical for separating spatial scales of velocity behavior, and thus transport. This code has recently come on-line, and we are currently using it to revisit a number of older datasets. Additionally, we have worked on developing pattern-recognition techniques for imaging diagnostics, based on established digital image compression algorithms. This has the potential to open the analysis of turbulent plasma behavior beyond the well-trodden Fourier and wavelet approaches. Finally, we have extended several of these image-analysis routines to multiple other diagnostic sets, including GPI datasets in NSTX and ECEI imaging on DIII-D. In one study, correlation maps were used to measure the full 2-D mode structure of drift-wave level structures using ECEI for the first time. This enabled direct comparison to gyrokinetic simulations using the GEM code, from which is was determined that TEM modes were being measured in DIII-D.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric

Short-range magnetic correlations can significantly increase the thermopower of magnetic semiconductors, representing a noteworthy development in the decades-long effort to develop high-performance thermoelectric materials. Here, we reveal the nature of the thermopower-enhancing magnetic correlations in the antiferromagnetic semiconductor MnTe. Using magnetic pair distribution function analysis of neutron scattering data, we obtain a detailed, real-space view of robust, nanometer-scale, antiferromagnetic correlations that persist into the paramagnetic phase above the Neel temperature $T_N$ = 307 K. In this work, the magnetic correlation length in the paramagnetic state is significantly longer along the crystallographic c axis than within the ab plane, pointing to anisotropic magnetic interactions. Ab initio calculations of the spin-spin correlations using density functional theory in the disordered local moment approach reproduce this result with quantitative accuracy. These findings constitute the first real-space picture of short-range spin correlations in a magnetically enhanced thermoelectric and inform future efforts to optimize thermoelectric performance by magnetic means.

36 MATERIALS SCIENCE↗

Investigation of precipitate refinement in Mg alloys by an analytical composite failure model

An analytical model is developed to simulate precipitate refinement in second phase strengthened magnesium alloys. The model is developed based on determination of the stress fields inside elliptical precipitates embedded in a rate dependent inelastic matrix. The stress fields are utilized to determine the failure mode that governs the refinement behavior. Using an AZ31 Mg alloy as an example, the effects the applied load, aspect ratio and orientation of the particle is studied on the macroscopic failure of a single α-Mg17Al12 precipitate. Additionally, a temperature dependent version of the corresponding constitutive law is used to incorporate the effects of temperature. In plane strain compression, an extensional failure mode always fragments the precipitates. The critical strain rate at which the precipitates start to fail strongly depends on the orientation of the precipitate with respect to loading direction. The results show that the higher the aspect ratio is, the easier the precipitate fractures. Precipitate shape is another factor influencing the failure response. In contrast to elliptical precipitates with high aspect ratio, spherical precipitates are strongly resistant to sectioning. In pure shear loading, in addition to the extensional mode of precipitate failure, a shearing mode may get activated depending on orientation and aspect ratio of the precipitate. The effect of temperature in relation to strain rate was also verified for plane strain compression and pure shear loading cases.

Tabei, Ali↗

Flexible tape-drive target system for secondary high-intensity laser-driven sources

Here, we present the development of a flexible tape-drive target system to generate and control secondary high-intensity laser-plasma sources. Its adjustable design permits the generation of relativistic MeV particles and x rays at high-intensity (i.e., ≥1 × 10 18 W cm —2 ) laser facilities, at high repetition rates (>1 Hz). The compact and robust structure shows good mechanical stability and a high target placement accuracy (<4 μm RMS). Its compact and flexible design allows for mounting in both the horizontal and vertical planes, which makes it practical for use in cluttered laser-plasma experimental setups. The design permits ~170° of access on the laser-driver side and 120° of diagnostic access at the rear. A range of adapted apertures have been designed and tested to be easily implemented to the targetry system. The design and performance testing of the tape-drive system in the context of two experiments performed at the COMET laser facility at the Lawrence Livermore National Laboratory and at the Advanced Lasers and Extreme Photonics (ALEPH) facility at Colorado State University are discussed. Experimental data showing that the designed prototype is also able to both generate and focus high-intensity laser-driven protons at high repetition rates are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ultrahigh supercurrent density in a two-dimensional topological material

Ongoing advances in superconductors continue to revolutionize technology thanks to the increasingly versatile and robust availability of lossless supercurrents. In particular, high supercurrent density can lead to more efficient and compact power transmission lines, high-field magnets, as well as high-performance nanoscale radiation detectors and superconducting spintronics. In this work, we report the discovery of an unprecedentedly high superconducting critical current density (17 MA / cm 2 at 0 T and 7 MA / cm 2 at 8 T) in 1T'–WS 2 , exceeding those of all reported two-dimensional superconductors to date. 1T'–WS 2 features a strongly anisotropic (both in- and out-of-plane) superconducting state that violates the Pauli paramagnetic limit signaling the presence of unconventional superconductivity. Spectroscopic imaging of the vortices further substantiates the anisotropic nature of the superconducting state. More intriguingly, the normal state of 1T'–WS 2 carries topological properties. The band structure obtained via angle-resolved photoemission spectroscopy and first-principles calculations points to a Z 2 topological invariant. The concomitance of topology and superconductivity in 1T'–WS 2 establishes it as a topological superconductor candidate, which is promising for the development of quantum computing technology.

36 MATERIALS SCIENCE↗

A Full-Height Axial P 3 Solver for the 2D/1D Method in MPACT

This report encompasses the efforts to complete L3:RTM.PRT.P15.04, which relates to improvements to the axial solvers in MPACT. Over the past few years, a number of convergence issues have been encountered throughout the 2D/1D calculation. While many of these were related to transport-corrected stability, which has been much improved through the development of multigroup MOC kernels, there are still some instabilities that are more directly related to the 1D axial nodal solvers. The primary focus of this milestone is on the development of a full-height P 3 solver, which solves for a single linear system for the entire rod, compared to the one- and two-node solvers previously available in MPACT. To provide an efficient full-height solver, the SuperLU direct linear solver was leveraged and an alternative rod decomposition scheme is used in favor over the typically employed axial decomposition. In addition to the full-height solver, a number of stability observations are discussed pertaining to (1) cases with thin planes in the axial reflectors, (2) quadratic radial leakage interpolation, (3) the reset sol capability, which reinitializes the solution before continuing the calculation, and (4) the flux threshold used in the radial transverse leakage splitting logic. The last of these was improved by identifying an acceptable threshold, which greatly help provide stability to the default one-node P 3 solver approach. Results demonstrating the full-height solver are presented for (1) a single assembly case from the AP1000 reactor design, (2) VERA Progression Problem 5a, and (3) a Watts Bar Unit 1, Cycle 1 case that demonstrated convergence issues due to thin planes in the axial reflector. In total, the full-height solver appears to be 3–5× slower for the nodal solve time, yield a roughly 10–20% increase in total problem run time, and requires ~5% more memory. However, these increases may be justifiable if the solver is proven to be more stable than the current default. Additionally, the VERA Progression Problem 4a case with the 252-group library is shown for the one-node P 3 solver with the updated threshold for radial transverse leakage splitting. This case also previous failed very early in the calculation, but is now able to run to completion. Brief details are also included related to the refactoring the nodal sweeper design. Previously, all nodal sweeper options were available in one large module, which was cumbersome and difficult to extend. Before the work here began, the design was refactored to include a number of abstract and extended types, which will help make future extensions easier. All-in-all, this milestone successfully implemented a new axial solver and improved the stability of the current default axial solver. However, additional testing will be necessary on new cases that demonstrate convergence issues before a decision can be made to change the current default in MPACT.

97 MATHEMATICS AND COMPUTING↗

Development of attenuation and diffraction corrections for linear and nonlinear Rayleigh surface waves radiating from a uniform line source

In recent studies with nonlinear Rayleigh surface waves, harmonic generation measurements have been successfully employed to characterize material damage and microstructural changes, and found to be sensitive to early stages of damage process. A nonlinearity parameter of Rayleigh surface waves was derived and frequently measured to quantify the level of damage. The accurate measurement of the nonlinearity parameter generally requires making corrections for beam diffraction and medium attenuation. These effects are not generally known for nonlinear Rayleigh waves, and therefore not properly considered in most of previous studies. In this paper, the nonlinearity parameter for a Rayleigh surface wave is defined from the plane wave displacement solutions. We explicitly define the attenuation and diffraction corrections for fundamental and second harmonic Rayleigh wave beams radiated from a uniform line source. Attenuation corrections are obtained from the quasilinear theory of plane Rayleigh wave equations. To obtain closed-form expressions for diffraction corrections, multi-Gaussian beam (MGB) models are employed to represent the integral solutions derived from the quasilinear theory of the full two-dimensional wave equation without parabolic approximation. Diffraction corrections are presented for a couple of transmitter-receiver geometries, and the effects of making attenuation and diffraction corrections are examined through the simulation of nonlinearity parameter determination in a solid sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Epitaxial Growth of 2D Core‐Crown SnS 2 /SnSe 2 Heterostructure Through Interfacial Modification with Polyvinylpyrrolidone

Abstract Developing generalized strategies for controlled synthesis of 2D heterostructures remains a significant challenge because the existing approaches often suffer from poor reproducibility and scalability. In this study, a solution synthesis approach for epitaxial core‐crown heterostructures with controlled band alignment, that overcomes these challenges is reported. Polyvinylpyrrolidone (PVP) is used as a structure‐directing agent to reduce lattice mismatch between SnS 2 and SnSe 2 (10‐10) surfaces and direct epitaxial growth of SnSe 2 crown on SnS 2 seed. Additionally, PVP adsorption to the basal plane prevents van der Waals stacking and stabilizes 2D heterostructures during synthesis. Driven by interfacial thermodynamics, the formation of the core‐crown heterostructure is highly reproducible and the size of the 2D heterostructure and relative areas of the core and the crown can be precisely controlled in a two‐step process by varying synthesis times for the seed and the crown. The identified growth pathway for 2D heterostructures can be generalized to other combinations of van der Waals materials to provide a platform for synthesizing micron‐size epitaxial heterostructures with a desired electronic structure for catalysis and microelectronics.

Liu, Lili [Physical and Computational Sciences Dir↗