Publications

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This report outlines the fiscal year (FY) 2019 status of an ongoing multi-year effort to develop a general, microstructurally-aware, continuum-level model for representing the dynamic response of material with complex microstructures. This work has focused on accurately representing the response of both conventionally wrought processed and additively manufactured (AM) 304L stainless steel (SS) as a test case. Additive manufacturing, or 3D printing, is an emerging technology capable of enabling shortened design and certification cycles for stockpile components through rapid prototyping. However, there is not an understanding of how the complex and unique microstructures of AM materials affect their mechanical response at high strain rates. To achieve our project goal, an upscaling technique was developed to bridge the gap between the microstructural and continuum scales to represent AM microstructures on a Finite Element (FE) mesh. This process involves the simulations of the additive process using the Sandia developed kinetic Monte Carlo (KMC) code SPPARKS. These SPPARKS microstructures are characterized using clustering algorithms from machine learning and used to populate the quadrature points of a FE mesh. Additionally, a spall kinetic model (SKM) was developed to more accurately represent the dynamic failure of AM materials. Validation experiments were performed using both pulsed power machines and projectile launchers. These experiments have provided equation of state (EOS) and flow strength measurements of both wrought and AM 304L SS to above Mbar pressures. In some experiments, multi-point interferometry was used to quantify the variation is observed material response of the AM 304L SS. Analysis of these experiments is ongoing, but preliminary comparisons of our upscaling technique and SKM to experimental data were performed as a validation exercise. Moving forward, this project will advance and further validate our computational framework, using advanced theory and additional high-fidelity experiments.

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We consider a joint-chance constraint (JCC) as a union of sets, and approximate this union using bounds from classical probability theory. When these bounds are used in an optimization model constrained by the JCC, we obtain corresponding upper and lower bounds on the optimal objective function value. We compare the strength of these bounds against each other under two different sampling schemes, and observe that a larger correlation between the uncertainties tends to result in more computationally challenging optimization models. We also observe the same set of inequalities to provide the tightest upper and lower bounds in our computational experiments.

We consider a joint-chance constraint (JCC) as a union of sets, and approximate this union using bounds from classical probability theory. When these bounds are used in an optimization model constrained by the JCC, we obtain corresponding upper and lower bounds on the optimal objective function value. We compare the strength of these bounds against each other under two different sampling schemes, and observe that a larger correlation between the uncertainties tends to result in more computationally challenging optimization models. We also observe the same set of inequalities to provide the tightest upper and lower bounds in our computational experiments.

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This research aims to develop brain-inspired solutions for reliable and adaptive autonomous navigation in systems that have limited internal and external sensors and may not have access to reliable GPS information. The algorithms investigated and developed by this project was performed in the context of Sandas A4H (autonomy for hypersonics) mission campaign. These algorithms were additionally explored with respect to their suitability for implementation on emerging neuromorphic computing hardware technology. This project is premised on the hypothesis that brain-inspired SLAM (simultaneous localization and mapping) algorithms may provide an energy-efficient, context-flexible approach to robust sensor-based, real-time navigation.

Dragonflies are known to be highly successful hunters (achieving 90-95% success rate in nature) that implement a guidance law like proportional navigation to intercept their prey. This project tested the hypothesis that dragonflies are able to implement proportional navigation using prey-image translation on their eyes. The model dragonfly presented here calculates changes in pitch and yaw to maintain the prey's image at a designated location (the fovea) on a two-dimensional screen (the model's eyes ). When the model also uses self-knowledge of its own maneuvers as an error signal to adjust the location of the fovea, its interception trajectory becomes equivalent to proportional navigation. I also show that this model can also be applied successfully (in a limited number of scenarios) against maneuvering prey. My results provide a proof-of-concept demonstration of the potential of using the dragonfly nervous system to design a robust interception algorithm for implementation on a man-made system.

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Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semi-local approximations to the exchange-correlation energy of density functional theory break down for materials containing d and f electrons. In this report we summarize the results of our research efforts within the LDRD 200202 titled "Making density functional theory work for all materials" in addressing this issue. Our efforts are grouped into two research thrusts. In the first thrust, we develop an exchange-correlation functional (BSC functional) within the subsystem functional formalism. It enables us to capture bulk, surface, and confinement physics with a single, semi-local exchange-correlation functional in density functional theory calculations. We present the analytical properties of the BSC functional and demonstrate that the BSC functional is able to capture confinement physics more accurately than standard semi-local exchange-correlation functionals. The second research thrust focusses on developing a database for transition metal binary compounds. The database consists of materials properties (formation energies, ground-state energies, lattice constants, and elastic constants) of 26 transition metal elements and 89 transition metal alloys. It serves as a reference for benchmarking computational models (such as lower-level modeling methods and exchange-correlation functionals). We expect that our database will significantly impact the materials science community. We conclude with a brief discussion on the future research directions and impact of our results.

In this short article, we summarize a step-by-step methodology to forecast power output from a photovoltaic solar generator using hourly auto-regressive moving average (ARMA) models. We illustrate how to build an ARMA model, to use statistical tests to validate it, and construct hourly samples. The resulting model inherits nice properties for embedding it into more sophisticated operation and planning models, while at the same time showing relatively good accuracy. Additionally, it represents a good forecasting tool for sample generation for stochastic energy optimization models.

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Remote sensing (RS) data collection capabilities are rapidly evolving hyper-spectrally (sensing more spectral bands), hyper-temporally (faster sampling rates) and hyper-spatially (increasing number of smaller pixels). Accordingly, sensor technologies have outpaced transmission capa- bilities introducing a need to process more data at the sensor. While many sophisticated data processing capabilities are emerging, power and other hardware requirements for these approaches on conventional electronic systems place them out of context for resource constrained operational environments. To address these limitations, in this research effort we have investigated and char- acterized neural-inspired architectures to determine suitability for implementing RS algorithms In doing so, we have been able to highlight a 100x performance per watt improvement using neu- romorphic computing as well as developed an algorithmic architecture co-design and exploration capability.

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This report summarizes the accomplishments and challenges of a two year LDRD effort focused on improving design-to-simulation agility. The central bottleneck in most solid mechanics simulations is the process of taking CAD geometry and creating a discretization of suitable quality, i.e., the "meshing" effort. This report revisits meshfree methods and documents some key advancements that allow their use on problems with complex geometries, low quality meshes, nearly incompressible materials or that involve fracture. The resulting capability was demonstrated to be an effective part of an agile simulation process by enabling rapid discretization techniques without increasing the time to obtain a solution of a given accuracy. The first enhancement addressed boundary-related challenges associated with meshfree methods. When using point clouds and Euclidean metrics to construct approximation spaces, the boundary information is lost, which results in low accuracy solutions for non-convex geometries and mate rial interfaces. This also complicates the application of essential boundary conditions. The solution involved the development of conforming window functions which use graph and boundary information to directly incorporate boundaries into the approximation space.