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At least 325 records · Page 18

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DOE OSTI2015

Image segmentation of nanoscale Zernike phase contrast X-ray computed tomography images

Zernike phase contrast is a useful technique for nanoscale X-ray computed tomography (CT) imaging of materials with a low X-ray absorption coefficient. It enhances the image contrast by phase shifting X-ray waves to create changes in amplitude. However, it creates artifacts that hinder the use of traditional image segmentation techniques. We propose an image restoration method that models the X-ray phase contrast optics and the three-dimensional image reconstruction method. We generate artifact-free images through an optimization problem that inverts this model. Though similar approaches have been used for Zernike phase contrast in visible light microscopy, this optimization employs an effective edge detection method tailored to handle Zernike phase contrast artifacts. We characterize this optics-based restoration method by removing the artifacts in and thresholding multiple Zernike phase contrast X-ray CT images to produce segmented results that are consistent with the physical specimens. We quantitatively evaluate and compare our method to other segmentation techniques to demonstrate its high accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Enhancement of temporal contrast of high-power laser pulses in an anisotropic medium with cubic nonlinearity

We consider the methods for enhancing the temporal contrast of super-high-power laser pulses, based on the conversion of radiation polarisation in a medium with cubic nonlinearity. For a medium with weak birefringence and isotropic nonlinearity, we propose a new scheme to enhance the temporal contrast. For a medium with anisotropic nonlinearity, the efficiency of the temporal contrast optimisation is shown to depend not only on the spatial orientation of the crystal and B-integral, but also on the type of the crystal lattice symmetry. (extreme light fields and their applications)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Multijunction Solar Cells With Graded Buffer Bragg Reflectors

Metamorphic solar cells can have optimal bandgap combinations through the use of compositionally graded buffers, where the lattice constant is slowly varied over several microns of growth. Bragg reflectors consist of several microns of alternating layers with refractive index contrast and provide a useful internal reflection to multijunction solar cells with optically thin subcells. In this work, we implement distributed Bragg reflectors within the compositionally graded buffers of inverted metamorphic solar cells to add functionality to the buffer. The reflectance of this AlGaInAs 'graded buffer Bragg reflector' is very similar to the reflectance of a similar AlGaAs Bragg reflector external to a buffer as well as the reflectance predicted by the transfer matrix model, indicating that the roughness of the buffer does not drastically reduce the reflection. Reflectance of 72%, 91%, and 98% is achieved in 2, 4, and 8 um buffers using AlGaInAs layers that alternate between 30% and 70% aluminum content. Using a 2 um graded buffer Bragg reflector, the 1.0-eV mismatched subcell of a GaAs/GaInAs tandem has a minor increase in threading dislocation density compared to a standard graded buffer and a small, 20 mV, loss in voltage. As the buffer is thickened, the voltage loss is recuperated and excellent subcell voltages are achieved, indicating that the Bragg reflector is not severely hindering dislocation glide. We demonstrate that the benefits of the graded buffer Bragg reflector for optically thin subcells and subcells containing quantum wells, and conclude that Bragg reflectors can effectively be implemented within graded buffers, adding functionality without adding cost.

14 SOLAR ENERGY↗

DOE OSTI2018

CBETA 4-pass Orbit Correction and Tolerance Study (CBETA Machine Note #037)

The main goal of this study is to find the tolerance of the CBETA FFAG lattice subjected to various errors. Common error sources include non-ideal magnet positioning and alignment, undesired multipole field strengths, and BPM offsets. In order to fix the beam trajectories (orbits) affected by the errors, dipole kickers have been allocated throughout the FFAG beamline to serve as correctors. Since there are four coexisting orbits in the FFAG, the correction scheme must aim to correct all four of them simultaneously. The simulation is performed using Bmad, developed by Cornell University to model relativistic beam dynamics in customized accelerator lattices. The core of orbit correction is the singular value decomposition (SVD) optimization. As the error magnitudes increase, the beam size and emittance after correction could undesirably increase, and our goal is to find the "individual limit" of each error type beyond which the increases become unacceptable. Typically this limit is reached before the orbits become un-correctable. Similarly we can also find the "combined limit" of various errors. Both limits will be properly defined in the later section.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Preliminary Study on TRISO Fuel Cross Section Generation

Cross section self-shielding methodologies for TRISO fuel were assessed to provide accurate multigroup cross sections for a high-fidelity reactor physics code so that the code is able to accurately model and simulate advanced reactors with TRISO fuel. Initially, the two existing methodologies (the SCALE method and the Sanchez-Pomraning method) were studied and implemented to MC2-3 for detailed performance tests. Additionally, a new spatial self-shielding method, named the iterative local spatial self-shielding (ILSS) method, for particulate fuels was developed based on the disadvantage factor and implemented to MC2-3 as well. The new method approximately accounts for the effect of randomly distributed particles on the particle shadowing effect using a homogenized compact region surrounding a particle of interest at the center. The self-shielded cross sections of the particle at the center are determined iteratively since the cross sections of the homogenized compact region are calculated using them. For the energy range above 100 keV where the fuel-to-moderator ratio is more important than the random distribution of particles, a single particle unit-cell model is used by preserving the average amount of moderator per fuel particle in the system. The three self-shielding methods implemented in MC2-3 were tested using numerical benchmark problems made based on fuel compact problems of a prismatic-type very high temperature reactor. Test results indicated that the ILSS method produced slightly better results than the SCALE and Sanchez-Pomraning methods, compared to the Serpent-2 Monte Carlo results obtained with 25 independent random particle configurations. The SCALE and Sanchez-Pomraning methods tend to underestimate the heterogeneity effect by 150 and 100 pcm, respectively, while the new ILSS method overestimates the heterogeneity effect by 70 pcm. In future, the new self-shielding method will be extended to perform pebble calculations and compare results with those from the SCALE and Sanchez-Pomraning methods. Furthermore, the new method will be optimized for practical applications to on-the-fly resonance treatment for lattice or whole-core calculations for advanced reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1989

A three solar cell system based on a self-supporting, transparent AlGaAs top solar cell

Development of a three solar cell stack can lead to practical efficiencies greater than 30 percent (1x,AM0). A theoretical efficiency limitation of 43.7 percent at AM0 and one sun is predicted by this model. Including expected losses, a practical system efficiency of 36.8 percent is anticipated. These calculations are based on a 1.93eV/1.43eV/0.89eV energy band gap combination. AlGaAs/GaAs/GaInAsP materials can be used with a six-terminal wiring configuration. The key issues for multijunction solar cells are the top and middle solar cell performance and the sub-bandgap transparency. AstroPower has developed a technique to fabricate AlGaAs solar cells on rugged, self-supporting, transparent AlGaAs substrates. Top solar cell efficiencies greater than 11 percent AM0 have been achieved. State-of-the-art GaAs or InP devices will be used for the middle solar cell. GaInAsP will be used to fabricate the bottom solar cell. This material is lattice-matched to InP and offers a wide range of bandgaps for optimization of the three solar cell stack. Liquid phase epitaxy is being used to grow the quaternary material. Initial solar cells have shown open-circuit voltages of 462 mV for a bandgap of 0.92eV. Design rules for the multijunction three solar cell stack are discussed. The progress in the development of the self-supporting AlGaAs top solar cell and the GaInAsP bottom solar cell is presented.

Negley, Gerald H.↗

NASA NTRS1989

Flutter suppression control law synthesis for the Active Flexible Wing model

The Active Flexible Wing Project is a collaborative effort between the NASA Langley Research Center and Rockwell International. The objectives are the validation of methodologies associated with mathematical modeling, flutter suppression control law development and digital implementation of the control system for application to flexible aircraft. A flutter suppression control law synthesis for this project is described. The state-space mathematical model used for the synthesis included ten flexible modes, four control surface modes and rational function approximation of the doublet-lattice unsteady aerodynamics. The design steps involved developing the full-order optimal control laws, reducing the order of the control law, and optimizing the reduced-order control law in both the continuous and the discrete domains to minimize stochastic response. System robustness was improved using singular value constraints. An 8th order robust control law was designed to increase the symmetric flutter dynamic pressure by 100 percent. Preliminary results are provided and experiences gained are discussed.

Mukhopadhyay, Vivek↗

NASA NTRS1989

Flutter suppression control law synthesis for the active flexible wing model

Mukhopadhyay, Vivek↗

NASA NTRS1992

Development of the quasi-procedural method for use in aircraft configuration optimization

The performance of the quasi-procedural analysis system in optimization tasks is investigated. In particular, the quasi-procedural method is applied to the complete mission optimization of a medium-sized transport aircraft using a vortex-lattice aerodynamic model and finite element structural analysis of the wing and the tail. Some modifications and improvements to the system, required in order to complete this task, are described. The performance of the system is compared with that of the standard procedural system, and it is shown that the quasi-procedural approach reduces the analysis required to reach the optimum. The overall cost is shown to be strongly dependent on the analysis architecture and data structure.

Gage, P.↗

DOE OSTI2022

MemHC: An Optimized GPU Memory Management Framework for Accelerating Many-body Correlation

The many-body correlation function is a fundamental computation kernel in modern physics computing applications, e.g., Hadron Contractions in Lattice quantum chromodynamics (QCD). This kernel is both computation and memory intensive, involving a series of tensor contractions, and thus usually runs on accelerators like GPUs. Existing optimizations on many-body correlation mainly focus on individual tensor contractions (e.g., cuBLAS libraries and others). In contrast, this work discovers a new optimization dimension for many-body correlation by exploring the optimization opportunities among tensor contractions. More specifically, it targets general GPU architectures (both NVIDIA and AMD) and optimizes many-body correlation’s memory management by exploiting a set of memory allocation and communication redundancy elimination opportunities: first, GPU memory allocation redundancy: the intermediate output frequently occurs as input in the subsequent calculations; second, CPU-GPU communication redundancy: although all tensors are allocated on both CPU and GPU, many of them are used (and reused) on the GPU side only, and thus, many CPU/GPU communications (like that in existing Unified Memory designs) are unnecessary; third, GPU oversubscription: limited GPU memory size causes oversubscription issues, and existing memory management usually results in near-reuse data eviction, thus incurring extra CPU/GPU memory communications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Preparation of the SU(3) lattice Yang-Mills vacuum with variational quantum methods

Studying QCD and other gauge theories on quantum hardware requires the preparation of physically interesting states. The variational quantum eigensolver provides a way of performing vacuum state preparation on quantum hardware. Here in this work, variational quantum eigensolver is applied to pure SU(3) lattice Yang-Mills on a single plaquette and one dimensional plaquette chains. Bayesian optimization and gradient descent were investigated for performing the classical optimization. Ansatz states for plaquette chains are constructed in a scalable manner from smaller systems using domain decomposition and a stitching procedure analogous to the density matrix renormalization group. Small examples are performed on IBM’s superconducting Manila processor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗

DOE OSTI2022

Thermoelectric Performance of the 2D Bi 2 Si 2 Te 6 Semiconductor

Bi 2 Si 2 Te 6 , a 2D compound, is a direct band gap semiconductor with an optical band gap of 0.25 eV, and is a promising thermoelectric material. Single-phase Bi 2 Si 2 Te 6 is prepared by a scalable ball-milling and annealing process and the highly densified polycrystalline samples are prepared by spark plasma sintering. Bi 2 Si 2 Te 6 shows a p-type semiconductor transport behavior and exhibits an intrinsically low lattice thermal conductivity of ~0.48 Wm -1 K -1 (cross-plane) at 573 K. The first-principles density functional theory calculations indicate that such low lattice thermal conductivity is derived from the interactions between acoustic phonons and low-lying optical phonons, local vibrations of Bi, the low Debye temperature and strong anharmonicity result from the unique 2D crystal structure and metavalent bonding of Bi 2 Si 2 Te 6 . The Bi 2 Si 2 Te 6 exhibits an optimal figure of merit ZT of ~0.51 at 623 K, which can be further enhanced by the substitution of Bi with Pb. Pb doping leads to a large increase in power factor S 2 σ, from ~4.0 μWcm -1 K- 2 of Bi 2 Si 2 Te 6 to ~8.0 μWcm -1 K -2 of Bi 1.98 Pb 0.02 Si 2 Te 6 at 775 K, owing to the increase in carrier concentration. Moreover, Pb doping induces a further reduction in the lattice thermal conductivity to ~0.38 Wm -1 K -1 (cross-plane) at 623 K in Bi 1.98 Pb 0.02 Si 2 Te 6 ,. The simultaneous optimization of the power factor and lattice thermal conductivity achieves a peak ZT of ~0.90 at 723 K and a high average ZT of ~0.66 at 400–773 K in Bi 1.98 Pb 0.02 Si 2 Te 6 .

36 MATERIALS SCIENCE↗

DOE OSTI2018

Multiscale topology optimization using neural network surrogate models

In this study, we are concerned with optimization of macroscale elastic structures that are designed utilizing spatially varying microscale metamaterials. The macroscale optimization is accomplished using gradient-based nonlinear topological optimization. But instead of using density as the optimization decision variable, the decision variables are the multiple parameters that define the local microscale metamaterial. This is accomplished using single layer feedforward Gaussian basis function networks as a surrogate models of the elastic response of the microscale metamaterial. The surrogate models are trained using highly resolved continuum finite element simulations of the microscale metamaterials and hence are significantly more accurate than analytical models e.g. classical beam theory. Because the derivative of the surrogate model is important for sensitivity analysis of the macroscale topology optimization, a neural network training procedure based on the Sobolev norm is described. Since the SIMP method is not appropriate for spatially varying lattices, an alternative method is developed to enable creation of void regions. Lastly, the efficacy of this approach is demonstrated via several examples in which the optimal graded metamaterial outperforms a traditional solid structure.

42 ENGINEERING↗

DOE OSTI2016

Thermal transport properties of MoS 2 and MoSe 2 monolayers

Isolation of single to few layer transition metal dichalgogenides open alternate venues in application of 2 dimensional materials to nanoelectronics. Either for general overheating issues or specific application in thermoelectric devices, the characterization of the thermal transport in these new low dimensional materials is needed for their efficient implementation. In this study, lattice thermal conductivities of single layer MoS 2 and MoSe 2 are evaluated using classical molecular dynamics method. The interactions between atoms are defined by Stillinger-Weber type empirical potentials that are developed to represent structural, mechanical, and vibrational properties of the given materials. In parameterization of the potentials, a stochastic optimization algorithm, namely particle swarm optimization is utilized. The final parameter sets produce quite consistent results with DFT in terms of lattice parameters, bond distances, elastic constants and vibrational properties of both single layer MoS 2 and MoSe 2 . The predicted thermal properties of both materials are in very good agreement with earlier first principles calculations. The discrepancies between calculations and experimental measurements are most likely to be caused by pristine nature of the structures in our simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Imaging extended single crystal lattice distortion fields with multi-peak Bragg ptychography

Recent advances in phase-retrieval-based x-ray imaging methods have demonstrated the ability to reconstruct 3D distortion vector fields within a nanocrystal by using coherent diffraction information from multiple crystal Bragg reflections. However, these works do not provide a solution to the challenges encountered in imaging lattice distortions in crystals with significant defect content that result in phase wrapping. Moreover, these methods only apply to isolated crystals smaller than the x-ray illumination, and therefore cannot be used for imaging of distortions in extended crystals. We introduce multi-peak Bragg ptychography which addresses both challenges via an optimization framework that combines stochastic gradient descent and phase unwrapping methods for robust image reconstruction of lattice distortions and defects in extended crystals. Our work uses modern automatic differentiation toolsets so that the method is easy to extend to other settings and easy to implement in high-performance computers. This work is particularly timely given the broad interest in using the increased coherent flux in fourth-generation synchrotrons for innovative material research.

36 MATERIALS SCIENCE↗

NASA NTRS1998

Stochastic Methods for Aircraft Design

The global stochastic optimization method, simulated annealing (SA), was adapted and applied to various problems in aircraft design. The research was aimed at overcoming the problem of finding an optimal design in a space with multiple minima and roughness ubiquitous to numerically generated nonlinear objective functions. SA was modified to reduce the number of objective function evaluations for an optimal design, historically the main criticism of stochastic methods. SA was applied to many CFD/MDO problems including: low sonic-boom bodies, minimum drag on supersonic fore-bodies, minimum drag on supersonic aeroelastic fore-bodies, minimum drag on HSCT aeroelastic wings, FLOPS preliminary design code, another preliminary aircraft design study with vortex lattice aerodynamics, HSR complete aircraft aerodynamics. In every case, SA provided a simple, robust and reliable optimization method which found optimal designs in order 100 objective function evaluations. Perhaps most importantly, from this academic/industrial project, technology has been successfully transferred; this method is the method of choice for optimization problems at Northrop Grumman.

Pelz, Richard B.↗

DOE OSTI2019

Beyond 30% Conversion Efficiency in Silicon Solar Cells: A Numerical Demonstration

We demonstrate through precise numerical simulations the possibility of flexible, thin-film solar cells, consisting of crystalline silicon, to achieve power conversion efficiency of 31%. Our optimized photonic crystal architecture consists of a 15 μm thick cell patterned with inverted micro-pyramids with lattice spacing comparable to the wavelength of near-infrared light, enabling strong wave-interference based light trapping and absorption. Unlike previous photonic crystal designs, photogenerated charge carrier flow is guided to a grid of interdigitated back contacts with optimized geometry to minimize Auger recombination losses due to lateral current flow. Front and back surface fields provided by optimized Gaussian doping profiles are shown to play a vital role in enhancing surface passivation. We carefully delineate the drop in power conversion efficiency when surface recombination velocities exceed 100 cm/s and the doping profiles deviate from prescribed values. These results are obtained by exact numerical simulation of Maxwell’s wave equations for light propagation throughout the cell architecture and a state-of-the-art model for charge carrier transport and Auger recombination.

14 SOLAR ENERGY↗