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At least 253 records · Page 14

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Here we present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the $B$ 1 and $B$ 2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B 1 and B 2 magnetostrictive coefficients in the range of 0–1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for $B$ 1 and $B$ 2 , only the genetic algorithm optimized results can capture the second peak in the $B$ 1 magnetostrictive coefficient which occurs near approximately 800 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Development Of A Novel Genetic Algorithm-based Optimization Method For Design Of Nuclear Criticality Experiments

A new evaluation of isotopic molybdenum total neutron cross section data based on measurements performed at Rensselaer Polytechnic Institute prompted researchers at Rensselaer and Los Alamos National Laboratory (LANL) to design a nuclear criticality experiment for the validation of the data. A novel approach of criticality experiment design employing a genetic algorithm-based optimization technique was developed. The method produced a critical experiment with a cross section sensitivity that exceeded target specifications by an order of magnitude.

59 BASIC BIOLOGICAL SCIENCES↗

Genetic algorithm-based geometry calibration for dynamic compression x-ray diffraction experiments

An important component of dynamic compression x-ray diffraction (XRD) experiment analysis is geometry calibration: proper data interpretation requires knowledge of the precise detector position and orientation and, if the experiment involves a single-crystal sample, knowledge of the lattice orientation. The determination of these parameters in the arbitrary three-dimensional (3D) scattering geometries often present in dynamic compression facilities is challenging, as the associated optimization problem can be highly nonlinear, nonsmooth, and discontinuous. We present a genetic algorithm-based approach for performing dynamic compression XRD calibrations that overcomes these obstacles. We provide details regarding the image processing, algorithm implementation, and open-source software deployment and demonstrate the capability of the approach to calibrate the detector and crystal parameters in 3D geometries. Notably, we demonstrate the solver’s capacity to find the crystal orientation without a priori rotation constraints.

Brown, Nathan P. [Sandia National Laboratories (SN↗

Off-Angle Iris Correction Methods

In many real world iris recognition systems obtaining consistent frontal images is problematic do to inexperienced or uncooperative users, untrained operators, or distracting environments. As a result many collected images are unusable by modern iris matchers. In this chapter we present four methods for correcting off-angle iris images to appear frontal which makes them compatible with existing iris matchers. The methods include an affine correction, a retraced model of the human eye, measured displacements, and a genetic algorithm optimized correction. The affine correction represents a simple way to create an iris image that appears frontal but it does not account for refractive distortions of the cornea. The other method account for refraction. The retraced model simulates the optical properties of the cornea. The other two methods are data driven. The first uses optical flow to measure the displacements of the iris texture when compared to frontal images of the same subject. The second uses a genetic algorithm to learn a mapping that optimizes the Hamming Distance scores between off-angle and frontal images. In this paper we hypothesize that the biological model presented in our earlier work does not adequately account for all variations in eye anatomy and therefore the two data-driven approaches should yield better performance. Results are presented using the commercial VeriEye matcher that show that the genetic algorithm method clearly improves over prior work and makes iris recognition possible up to 50 degrees off-angle.

iris recognition↗

Multi-objective optimization of PWR core design using NSGA-II in RAVEN’s optimization framework

Designing an PWR loading pattern is a combinatorial problem challenging to solve by brute force or traditional methods due to the sheer amount of possible combination, and constraints. Nature-inspired algorithms, such as the genetic algorithm, have demonstrated the potential to tackle this problem. The goal of this work was to improve and demonstrate the capabilities for constrained, multi-objective optimization (MOO) of loading patterns using NSGA-II in RAVEN’s optimization framework.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Optimization of a Mixed Fleet of Aerial Drones for Medical Supplies: A Case Study of Blood Delivery Logistics

Aerial drones have emerged as an innovative solution for faster transportation of time-sensitive items (e.g., emergency medical supplies), potentially reducing the transmission of contagious diseases and enhancing healthcare availability through contactless autonomous delivery. We study fleet sizing and efficient scheduling of a mixed fleet of drones for delivering time-sensitive medical items having distinct release and due times to minimize the required fleet size and fleet composition, the required number of additional batteries, and the total energy consumption. We continuously track the remaining battery energy of drones to determine the optimal timing for battery replacement, rather than replacing the battery at each node. Using actual drone flight test data, we employed a machine learning (ML) method to estimate the energy consumption of different drone types during flight segments for different operating parameters. We present a novel mixed-integer programming model to efficiently formulate the problem that integrates the estimated energy consumption functions from ML. We propose a new greedy heuristic (GH) algorithm and a customized genetic algorithm (GA) for solving large-scale instances of this problem faster. Results demonstrate that the GH algorithm is substantially faster than the accelerated CPLEX and the GA, while sacrificing the solution quality by a small amount. Results based on an actual blood sample delivery case study from Pendleton, Oregon, United States, show that using a mixed fleet of drones reduces the total cost and total energy consumption up to 18.18% and 28.7%, respectively, compared to using a homogeneous fleet.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

Synergistic Computational and Microstructural Design of Next- Generation High-Temperature Austenitic Stainless Steels

The purpose of this project was to: 1) study deformation twinning, its evolution, thermal stability, and the contribution on mechanical response of the new advanced stainless steels, especially at elevated temperatures; 2) study alumina-scale formation on the surface, as an alternative for conventional chromium oxide, that shows better oxidation resistance, through alloy design; and 3) design new generation of high temperature stainless steels that form alumina scale and have thermally stable nano-twins. The work involved few baseline alloys for investigating the twin formation under tensile loading, thermal stability of these twins, and the role of deformation twins on the mechanical response of the alloys. These baseline alloys included Hadfield Steel (Fe-13Mn-1C), 316, 316L and 316N stainless steels. Another baseline alloy was studied for alumina-scale formation investigations. Hadfield steel showed twinning but undesired second phases formed at higher temperatures. 316N stainless steel did not show signs of deformation twinning. Conventional 316 stainless steel demonstrated extensive deformation twinning at room temperature. Investigations on this alloy, both in single crystalline and polycrystalline forms, showed that deformation twins evolve in a hierarchical manner, consisting of micron–sized bundles of nano-twins. The width of nano-twins stays almost constant as the extent of strain increases, but the width and number of the bundles increase with increasing strain. A systematic thermomechanical cycling study showed that the twins were stable at temperatures as high as 900°C, after the dislocations are annealed out. Using such cycles, volume fraction of the thermally stable deformation twins were increased up to 40% in 316 stainless steel. Using computational thermodynamics and kinetics calculations, we designed two generations of advanced austenitic stainless steels. In the first generation, Alloy 1, which had been proposed as an alumina-forming austenitic stainless steel, is fully austenitic, but possesses carbides that were not dissolvable and could not be controlled. This alloy also did not show deformation twinning. Alloy 2 was designed based on alloy 1, but was not fully austenitic and had significant traces of uncontrollable precipitates as well. Alloy 3, also designed based on alloy 1, was mainly austenitic with evolution of a second phase along the grain boundaries, but also had precipitates that were not controllable. Based on the knowledge gained from the first generation of the designed steels, two more steels, called PGAA1 and PGAA2, were proposed using genetic algorithms that, based on the modelling, were supposed to exhibit alumina-scale formation. PGAA1, however, did not demonstrate a fully austenitic structure. PGAA2 could achieve a mostly austenitic structure through thermo-mechanical processing, and was then used for oxidation tests. The oxidation tests of PGAA2, with and without nitrogen impurities, along with alloy 1, suggested that PGAA2 can form alumina-scale similar to alloy 1, but N impurity will prevent formation of such a scale, probably through formation of aluminum nitrides. For the above mentioned genetic algorithm framework of alloy design, separate models were developed for specific design criteria. For prediction of alumina formation in stainless steels, a model was constructed based off of two criteria – effective valence and third element effect. These criteria capture the thermodynamics and kinetics of alumina formation in steels. To test the efficacy and robustness of this model, they were tested against alloys in the literature which had been experimentally verified to exhibit alumina formation and the predictions were in excellent agreement with the experiments. Another meta-model for prediction of twinning in unknown steel compositions was developed by an informatics based machine learning/data mining approach. Stacking Fault Energy data was captured from the literature for a large number of steel compositions and then this data was used to build a classifier to predict deformation mechanisms. Here a training set-test set based analysis was performed to test performance. The above genetic algorithm based optimization framework for alloy design was exhibited to be a successful methodology for accelerated materials discovery in the context of alloy design.

36 MATERIALS SCIENCE↗

Land surface model parameter optimisation using in situ flux data: comparison of gradient-based versus random search algorithms (a case study using ORCHIDEE v1.9.5.2)

Land surface models (LSMs), which form the land component of earth system models, rely on numerous processes for describing carbon, water and energy budgets, often associated with highly uncertain parameters. Data assimilation (DA) is a useful approach for optimising the most critical parameters in order to improve model accuracy and refine future climate predictions. In this study, we compare two different DA methods for optimising the parameters of seven plant functional types (PFTs) of the ORCHIDEE LSM using daily averaged eddy-covariance observations of net ecosystem exchange and latent heat flux at 78 sites across the globe. We perform a technical investigation of two classes of minimisation methods – local gradient-based (the L-BFGS-B algorithm, limited memory Broyden–Fletcher–Goldfarb–Shanno algorithm with bound constraints) and global random search (the genetic algorithm) – by evaluating their relative performance in terms of the model–data fit and the difference in retrieved parameter values. We examine the performance of each method for two cases: when optimising parameters at each site independently (“single-site” approach) and when simultaneously optimising the model at all sites for a given PFT using a common set of parameters (“multi-site” approach). We find that for the single site case the random search algorithm results in lower values of the cost function (i.e. lower model–data root mean square differences) than the gradient-based method; the difference between the two methods is smaller for the multi-site optimisation due to a smoothing of the cost function shape with a greater number of observations. The spread of the cost function, when performing the same tests with 16 random first-guess parameters, is much larger with the gradient-based method, due to the higher likelihood of being trapped in local minima. When using pseudo-observation tests, the genetic algorithm results in a closer approximation of the true posterior parameter value in the L-BFGS-B algorithm. We demonstrate the advantages and challenges of different DA techniques and provide some advice on using it for the LSM parameter optimisation.

58 GEOSCIENCES↗

Optimization and Prediction of Spectral Response of Metasurfaces Using Artificial Intelligence

Hot-electron generation has been a topic of intense research for decades for numerous applications ranging from photodetection and photochemistry to biosensing. Recently, the technique of hot-electron generation using non-radiative decay of surface plasmons excited by metallic nanoantennas, or meta-atoms, in a metasurface has attracted attention. These metasurfaces can be designed with thicknesses on the order of the hot-electron diffusion length. The plasmonic resonances of these ultrathin metasurfaces can be tailored by changing the shape and size of the meta-atoms. One of the fundamental mechanisms leading to generation of hot-electrons in such systems is optical absorption, therefore, optimization of absorption is a key step in enhancing the performance of any metasurface based hot-electron device. Here we utilized an artificial intelligence-based approach, the genetic algorithm, to optimize absorption spectra of plasmonic metasurfaces. Using genetic algorithm optimization strategies, we designed a polarization insensitive plasmonic metasurface with 90% absorption at 1550 nm that does not require an optically thick ground plane. We fabricated and optically characterized the metasurface and our experimental results agree with simulations. Finally, we present a convolutional neural network that can predict the absorption spectra of metasurfaces never seen by the network, thereby eliminating the need for computationally expensive simulations. Our results suggest a new direction for optimizing hot-electron based photodetectors and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Spatiotemporal multiplexing based on hexagonal multicore optical fibres

Based on a genetic algorithm, we have solved in this paper the problem of finding the parameters of optical Gaussian pulses which make their efficient nonlinear combining possible in one of the peripheral cores of a 7-core hexagonal fibre. Two approaches based on individual selection of peak powers and field phases of the pulses launched into the fibre are considered. Finally, the found regimes of Gaussian pulse combining open up new possibilities for the development of devices for controlling optical radiation.

36 MATERIALS SCIENCE↗

Refractory-based thermal energy storage for industrial process heat: one-dimensional modeling, control, and optimization

The variable and weather-dependent output of wind and solar power plants present a substantial challenge for planning and operating electricity-systems, particularly in the absence of cost-effective and dispatchable energy storage technologies. This study investigates a high-temperature, electrically heated, refractory-based thermal energy storage (RTES) system that stores electrical energy as sensible heat in dense ceramic bricks over the 950–1800 °C range. The stored heat can be discharged as a controlled hot-gas stream for industrial heating, fuel substitution in high-temperature processes, or electricity generation. The main novelty is a comprehensive modelling, control, mapping, and optimization framework that integrates one-dimensional transient gas–solid heat transfer, fan-assisted discharge, bypass-flow regulation, reheating logic, fan-power evaluation, insulation-loss assessment, and genetic-algorithm-based design optimization. The model uses feedback from outlet temperature and delivered power to regulate discharge, while a two-stage genetic algorithm optimizes brick-channel geometry, gas-flow operation, and multilayer insulation thicknesses. Storage capacities below 50 MWh and discharge powers of 5–30 MW are analyzed to evaluate hold time, thermal delivery, fan-power penalty, heat loss, state-of-charge evolution, and indicative capital cost. Results demonstrate that optimized and well-insulated refractory-based thermal energy storage units can provide stable, efficient, and repeatable heat delivery over multiple discharge cycles. The generated performance and cost maps support modular refractory thermal energy storage as a practical option for large-scale integration of wind and solar generation and for high-temperature industrial process heat.

25 ENERGY STORAGE↗

Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires

Finding a Si-based material with strong optical activity at the band-edge remains a challenge despite decades of research. The interest lies in combining optical and electronic functions on the same wafer, while retaining the extraordinary know-how developed for Si. However, Si is an indirect-gap material. The conservation of crystal momentum mandates that optical activity at the band-edge includes a phonon, on top of an electron-hole pair, and hence photon absorption and emission remain fairly unlikely events requiring optically rather thick samples. A promising avenue to convert Si-based materials to a strong light-absorber/emitter is to combine the effects on the band-structure of both nanostructuring and alloying. The number of possible configurations, however, shows a combinatorial explosion. Furthermore, whereas it is possible to readily identify the configurations that are formally direct in the momentum space (due to band-folding) yet do not have a dipole-allowed transition at threshold, the problem becomes not just calculation of band structure but also calculation of absorption strength. Using a combination of a genetic algorithm and a semiempirical pseudopotential Hamiltonian for describing the electronic structures, we have explored hundreds of thousands of possible coaxial core/multishell Si/Ge nanowires with the orientation of [001], [110], and [111], discovering some 'magic sequences' of core followed by specific Si/Ge multishells, which can offer both a direct bandgap and a strong oscillator strength. The search has revealed a few simple design principles: (i) the Ge core is superior to the Si core in producing strong bandgap transition; (ii) [001] and [110] orientations have direct bandgap, whereas the [111] orientation does not; (iii) multishell nanowires can allow for greater optical activity by as much as an order of magnitude over plain nanowires; (iv) the main motif of the winning configurations giving direct allowed transitions involves rather thin Si shell embedded within wide Ge shells. We discuss the physical origin of the enhanced optical activity, as well as the effect of possible experimental structural imperfections on optical activity in our candidate core/multishell nanowires.

36 MATERIALS SCIENCE↗

A Novel Method for Controlling Crud Deposition in Nuclear Reactors Using Optimization Algorithms and Deep Neural Network Based Surrogate Models

This work presents the use of a high-fidelity neural network surrogate model within a Modular Optimization Framework for treatment of crud deposition as a constraint within light-water reactor core loading pattern optimization. The neural network was utilized for the treatment of crud constraints within the context of an advanced genetic algorithm applied to the core design problem. This proof-of-concept study shows that loading pattern optimization aided by a neural network surrogate model can optimize the manner in which crud distributes within a nuclear reactor without impacting operational parameters such as enrichment or cycle length. Several analysis methods were investigated. Analysis found that the surrogate model and genetic algorithm successfully minimized the deviation from a uniform crud distribution against a population of solutions from a reference optimization in which the crud distribution was not optimized. Strong evidence is presented that shows boron deposition in crud can be optimized through the loading pattern. This proof-of-concept study shows that the methods employed provide a powerful tool for mitigating the effects of crud deposition in nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Aerial drone fleet deployment optimization with endogenous battery replacements for direct delivery of time-sensitive products

Aerial drones offer a distinct potential to reduce the delivery time and energy consumption for the delivery of time-sensitive and small products. However, there is still a need in the relevant industry to understand the performance of drone-based delivery under different business needs and drone operating conditions. We studied a drone deployment optimization problem for direct delivery of time-sensitive products with release dates to customers maintaining a specified time window. This paper presents a new mixed-integer programming model, new valid inequalities, a new greedy heuristic algorithm, and a Genetic algorithm to help business owners optimally schedule and route their drone fleet minimizing the required fleet size, the required number of additional batteries, and total energy consumption. A realistic feature of the optimization method is that instead of replacing the drone battery after each return to the depot, it keeps track of the remaining energy in the drone battery and decides on battery replacements accounting for the drone routing and the user-specified minimum required battery energy. Numerical results based on real data from drone flight tests and prepared food delivery industry provide insights into the effect of different practical drone operating parameters on the required fleet size, the required number of battery replacements, and energy consumption. Here, results demonstrate that the proposed heuristic algorithm substantially outperforms the accelerated CPLEX in runtime while sacrificing the solution quality by a small amount. Additionally, results show that using a mixed fleet of hexacopter and quadcopter drones reduces the total energy consumption by 48.52% compared to using a homogeneous fleet of only hexacopters.

Drone energy consumption↗

Digital Twin Based Condition Monitoring of LCC-LCC Inductive Power Transfer Systems

Inductive power transfer (IPT) systems provide a flexible, hands-free charging opportunity to electric vehicles (EV). The resonant network components and the transmitter and receiver coils are often subjected to high voltages or currents. Component aging in the compensation network and coils of resonant IPT systems is detrimental to the reliability and power transfer efficiency of the IPT system. Monitoring the component health of such multi-element complex systems requires robust optimization algorithms. This paper discusses condition monitoring of a resonant IPT system for an EV charger using a digital twin model. A hybrid estimation algorithm based on genetic algorithms and adaptive particle swarm optimization is developed to estimate the parameters of the digital twin model. Simulation results are used to verify the monitoring capabilities of the developed algorithm under various operating conditions of the IPT system.

Weldehawaryat, Lidya Mussie [graduate research ass↗

Classifier-Guided Sampling for Complex Energy System Optimization

This report documents the results of a Laboratory Directed Research and Development (LDRD) effort entitled “Classifier-Guided Sampling for Complex Energy System Optimization” that was conducted during FY 2014 and FY 2015. The goal of this project was to develop, implement, and test major improvements to the classifier-guided sampling (CGS) algorithm. CGS is type of evolutionary algorithm for performing search and optimization over a set of discrete design variables in the face of one or more objective functions. Existing evolutionary algorithms, such as genetic algorithms, may require a large number of objective function evaluations to identify optimal or near-optimal solutions. Reducing the number of evaluations can result in significant time savings, especially if the objective function is computationally expensive. CGS reduces the evaluation count by using a Bayesian network classifier to filter out non-promising candidate designs, prior to evaluation, based on their posterior probabilities. In this project, both the single-objective and multi-objective versions of the CGS are developed and tested on a set of benchmark problems. As a domain-specific case study, CGS is used to design a microgrid for use in islanded mode during an extended bulk power grid outage.

24 POWER TRANSMISSION AND DISTRIBUTION↗