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Results for “parameter optimization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th–O Case Study

Density functional tight binding (DFTB) models for f-element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to f orbitals is crucial to generating a reliable parametrization for f-block elements, because they play import roles in bonding interactions. However, since the number of parameters grows quadratically with the number of orbitals, the computational cost for parameter optimization is much more expensive for the f-elements than for the main group elements. In this work we present a set of efficient approaches for mitigating the hurdle imposed by the large size of the parameter space. A novel group-by-orbital correction functions for two-center bond integrals was developed. With this approach the number of parameters is reduced, and it grows linearly with the number of elements, maintaining the accuracy and the number of parameters, in the case of f elements, by more than 40%. The parameter optimization step was accelerated by means of the mini-batch BFGS method. This method allows parameter optimizations with much larger training sets than other single batch methods. A stochastic optimizer was employed that helped overcome shallow local minima in the objective function. The proposed algorithm was used to parametrize the DFTB Hamiltonian for the Th–O system, which was subsequently applied to the study of ThO 2 nanoparticles. The training set consisted of 6322 unique structures, which is barely feasible with conventional optimization methods. The optimized parameter set, LANL-ThO, displays good agreement with DFT-calculated properties such as energies, forces, and structures for both clusters and bulk ThO 2 . Benefiting from the fewer number of parameters and lower computational costs for objective function evaluations, this new approach shows its potential applications in DFTB parametrization for elements with high angular momentum, which present a challenge to conventional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Autonomous convergence of STM control parameters using Bayesian optimization

Scanning tunneling microscopy (STM) is a widely used tool for atomic imaging of novel materials and their surface energetics. However, the optimization of the imaging conditions is a tedious process due to the extremely sensitive tip–surface interaction, thus limiting the throughput efficiency. In this paper, we deploy a machine learning (ML)-based framework to achieve optimal atomically resolved imaging conditions in real time. The experimental workflow leverages the Bayesian optimization (BO) method to rapidly improve the image quality, defined by the peak intensity in the Fourier space. The outcome of the BO prediction is incorporated into the microscope controls, i.e., the current setpoint and the tip bias, to dynamically improve the STM scan conditions. We present strategies to either selectively explore or exploit across the parameter space. As a result, suitable policies are developed for autonomous convergence of the control parameters. The ML-based framework serves as a general workflow methodology across a wide range of materials.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Optimization of the parameters for a rotating, mixed-phase reactor

The motion of small, monodisperse particles in fluid was studied in a horizontal, cylindrical container rotating about its axis. One instigation for the study was the common requirement for mixed-phase, chemical or biological reactors to maintain particles in suspension for extended periods. A cylindrical, rotating reactor can allow long-term particle suspension without particle collisions and resulting agglomeration. The purpose of this study was to verify parametric effects and optimize the time of particle suspension. The theoretical and experimental results were obtained for inert, constant-diameter particles of nearly neutral buoyancy. The centrifugal buoyancy and gravitation terms were both included in the equations of motion. Laser illumination, photography and computer imaging were used to measure experimental particle concentration.

Cleland, J. G.↗
DOE OSTI2025

Friction surface layer deposition of triple-phase Al 10 Cr 12 Fe 35 Mn 23 Ni 20 high entropy alloy: Process optimization and microstructural evolution

A high-strength Co-free triple-phase Al 10 Cr 12 Fe 35 Mn 23 Ni 20 high-entropy alloy (HEA) was successfully fabricated using Friction Surface Layer Deposition (FSLD), a bulk manufacturing method. Multiple single-layer deposits were produced by varying forging force (F) and traverse speeds (T r ) to optimize the process parameters. The optimized conditions (F = 40 kN & T r = 200 mm/min) were then applied to manufacture a scaled-up multi-layer specimen. The initial microstructure of the HEA consisted of coarse grains of the soft FCC-phase, long columnar dendrites of the hard BCC-phase, and small precipitates of the harder B2-phase within the BCC-dendrites. During FSLD, the FCC-matrix underwent continuous dynamic recrystallization due to high-temperature severe plastic deformation, forming finer equiaxed grains. Simultaneously, the BCC-dendrites fractured into smaller fragments, some of which experienced partial growth and coarsening under applied stress, resulting in an hourglass morphology. In contrast, the small B2-precipitates within the BCC-fragments dissolved during the elevated temperatures of FSLD and reprecipitated as substantially finer precipitates during continuous cooling post-FSLD. Additionally, the orientation relationships between the FCC and BCC/B2 phases were completely destroyed by the severe thermoplastic deformation inherent to FSLD. The microstructural refinements led to a substantial improvement in hardness from 177 HV to 283 HV, driven by Hall-Petch strengthening. The increased number of interfaces, including coherent BCC-B2 interfaces, potentially enhances the sink strength and radiation tolerance of the HEA, making it a promising candidate for nuclear applications. In conclusion, this study also highlights FSLD as a versatile technique for achieving tunable properties in HEAs, with detailed schematics illustrating the complex mechanisms of phase transformations during processing.

Additive Manufacturing↗
DOE OSTI2023

Using Ultrasonics to Optimize the Processing Parameters of Thermoset Polymers [Slides]

Ultrasonics is used as a non-destructive evaluation method to improve our understanding of polymers. Coupling ultrasonics and FTIR can help determine which bonds are more relevant to the mechanical properties of the polymer. Modeling the cure kinetics can determine if the curing process of a sample deviates from the baseline. Cure kinetics influence the final chemical structure of the polymer. This method opens a new pathway to design and adapt polymers for high demanding applications.

36 MATERIALS SCIENCE↗
NASA NTRS1980

A study of the factors which control the efficiency of ion-implanted silicon solar cells

The objective of this work was to determine experimentally the ion-implantation parameters and furnace annealing conditions required to produce high-efficiency solar cells. A comprehensive experimental study was conducted in which the optimum ion-implantation parameters were found by a systematic variation of the implant parameters followed by detailed studies of solar-cell devices. Two furnace heat-treatment techniques were found which effectively anneal the implanted layers and at the same time preserve or improve the diffusion length in the bulk silicon. Detailed characteristics of both the junction and bulk properties of solar cells fabricated over the spectrum of implant parameters are discussed. Optimized implant parameters and annealing conditions were found which allow for the fabrication of 14-15-percent (AM1) efficient solar cells.

Douglas, E. C.↗
NASA NTRS1983

Development of aircraft lavatory compartments with improved fire resistance characteristics. Phase 4: Sandwich panel decorative ink development

Five chemically different resin systems with improved fire resistance properties were studied for a possible screenprinting ink application. Fire resistance is hereby defined as the cured ink possessing improvements in flammability, smoke emission, and thermal stability. The developed ink is for application to polyvinyl fluoride film. Only clear inks without pigments were considered. Five formulations were evaluated compared with KC4900 clear acrylic ink, which was used as a baseline. The tests used in the screening evaluation included viscosity, smoke and toxic gas emission, limiting oxygen index (LOI), and polyvinyl fluoride film (PVF) printability. A chlorofluorocarbon resin (FPC461) was selected for optimization studies. The parameters for optimization included screenprinting process performance, quality of coating, and flammability of screenprinted 0.051-mm (0.002-in.) white Tedlar. The quality of the screenprinted coating on Tedlar is dependent on viscosity, curing time, adhesion to polyvinyl fluoride film, drying time (both inscreen and as an applied film), and silk screen mesh material and porosity.

Jayarajan, A.↗
NASA NTRS1983

Space Shuttle propulsion parameter estimation using optimal estimation techniques

This fourth monthly progress report again contains corrections and additions to the previously submitted reports. The additions include a simplified SRB model that is directly incorporated into the estimation algorithm and provides the required partial derivatives. The resulting partial derivatives are analytical rather than numerical as would be the case using the SOBER routines. The filter and smoother routine developments have continued. These routines are being checked out.

Source record↗
NASA NTRS1983

Space Shuttle propulsion parameter estimation using optimal estimation techniques

The fifth monthly progress report includes corrections and additions to the previously submitted reports. The addition of the SRB propellant thickness as a state variable is included with the associated partial derivatives. During this reporting period, preliminary results of the estimation program checkout was presented to NASA technical personnel.

Source record↗