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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 55 records · Page 3

FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment (Final Report)

This report documents the FY25 Theory and Simulation Performance Target (TSPT) of developing an integrated modeling framework for fusion reactor design and assessment (FREDA). Over Q1-Q4, new capabilities were developed across both plasma and engineering domains and demonstrated on an example representation of a Compact Advanced Tokamak with a Dual Cooled Lead Lithium blanket. This represents a first-of-a-kind demonstration of coupled core-to-wall-to-engineering for a reactor. Self-consistent CESOL workflows were applied to provide core, pedestal, and SOL prediction; new modules were developed for energetic particle stability (FAR3D) and transport (TGLF-EP) analysis; and boundary plasma modeling (SOLPS-ITER, BOUT++/Hermes-3) was expanded to evaluate wall and divertor heat fluxes and interface with engineering thermal analysis. A parameterized CAD tool, TRACER, was expanded to generate medium-fidelity divertor, blanket, and coil geometries; OpenFOAM and Diablo workflows were applied for first-wall and divertor thermal analyses with helium cooling; and reduced-order models were created for high-mass-flux divertor cooling. Magnet multiphysics capabilities were verified between Elmer, Diablo, and a new MFEM-based solver, and workflows enable stress, thermal, and neutron-fluence analysis of TF coils with neutronics-driven heating. Nuclear and blanket analysis workflows were demonstrated, including tritium breeding, transport, and CFD-informed thermo-mechanical assessment. Preliminary multi-fidelity uncertainty quantification workflows were applied to boundary modeling codes and shown to achieve variance reductions with fewer high-fidelity boundary simulations. Key findings highlight the challenges of resolving the ITEP gap to find suitable balance between wall and divertor loads, neutron heating, and practical limits of PFC cooling. Next step priorities are to develop automated workflows to check boundary code convergence and detachment, implement tighter physics-engineering CAD provenance tracking, and inclusion of plasma-material interface models for SLAG and tungsten cracking behavior. Collectively, these developments establish sophisticated capabilities for predictive, multi-fidelity, whole-device modeling that integrates plasma physics, materials, magnets, and nuclear engineering to guide pathways to viable Fusion Pilot Plant design points.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Expert system prototype developments for NASA-KSC business and engineering applications

Prototype expert systems developed for a variety of NASA projects in the business/management and engineering domains are discussed. Business-related problems addressed include an assistant for simulating launch vehicle processing, a plan advisor for the acquisition of automated data processing equipment, and an expert system for the identification of customer requirements. Engineering problems treated include an expert system for detecting potential ignition sources in LOX and gaseous-oxygen transportation systems and an expert system for hazardous-gas detection.

Ragusa, James M.↗

Multidisciplinary Model Transformation Through Simplified Intermediate Representations

There has long been a challenge of making engineering tools from multiple disciplines interoperate. This problem extends to system modeling practices. This challenge has been confronted with a wide variety of techniques. These techniques include attempting to interface tools together into combined suites, attempting to find underlying commonalities in mathematics, supporting connections through semantic encoding, various graph mappings and transformations, and code wrappers. All of these approaches have strengths and weaknesses. These are measured in multiple areas: relative freedom of action of individual domain engineers in developing their own tools, speed of execution, ease of creation, traceability, fidelity of information transfer, and degree of alignment between the concepts of different domains. This paper presents an approach to this interoperation problem currently being used in the World-Wide Web. The approach is to develop easy-to-parse formats that allow flexibility to both the file author and file interpreter. Many of the formats that are currently deployed sacrifice runtime performance for the ability of third parties to easily understand what to do with the data. XML became popular earlier as a de-facto standard format for many web applications, but is now being replaced by JSON to enhance human readability and provide a simpler data model. This is the basis for work in this paper. Our approach, which provides the key to interoperation, is a simplified “shrapnel” intermediate collection of objects and relationships that is the result of a breakdown of the system model into minimal pieces. It is then reassembled on the destination side, forming a two-step transformation. Previous efforts with single-step transformations have proven too difficult to create efficiently. In contrast, the use of this approach leads to an almost automatic procedure for transformation development. The Europa project is a large engineering project that must coordinate the efforts of many different teams with different specialties. The traditional form of exchanging engineering information has been documentation. The vision of model-based systems engineering is to make this information exchange much more digital. This paper presents the application of our simplified format to connecting two different engineering tools to the system model, with a focus on a dynamic mission simulation encoded in Modelica.

Cole, Bjorn↗

Step engineering for nucleation and domain orientation control in WSe 2 epitaxy on c -plane sapphire

In this study, epitaxial growth of two-dimensional transition metal dichalcogenides on sapphire has emerged as a promising route to wafer-scale single-crystal films. Steps on the sapphire act as sites for transition metal dichalcogenide nucleation and can impart a preferred domain orientation, resulting in a substantial reduction in mirror twins. Here we demonstrate control of both the nucleation site and unidirectional growth direction of WSe 2 on c-plane sapphire by metal–organic chemical vapour deposition. The unidirectional orientation is found to be intimately tied to growth conditions via changes in the sapphire surface chemistry that control the step edge location of WSe 2 nucleation, imparting either a 0° or 60° orientation relative to the underlying sapphire lattice. The results provide insight into the role of surface chemistry on transition metal dichalcogenide nucleation and domain alignment and demonstrate the ability to engineer domain orientation over wafer-scale substrates.

36 MATERIALS SCIENCE↗

Development and assessment of a reactor system prognosis model with physics-guided machine learning

Autonomous control systems provide recommendations to help operators in decision-making during plant operations ranging from normal operation to accident management. An important step of autonomous control is prognosis. In nuclear engineering domain, prognosis is the process of predicting future conditions of a system or equipment based on present signs and symptoms of a fault. The prognosis model allows predicting future reactor states for possible candidate control strategies so that the outcomes can be evaluated to determine the best control strategy. The prognosis model requires representing direct relationships between the symptoms and the predictions. In nuclear engineering, computational simulations are approximate representations of the operation of the real system. However, prognosis with computational simulations requires high computation power and time due to possible large number of scenarios. Necessary computation resources can be reduced with machine learning (ML) approach for fast predictions by building a surrogate function using the simulation data. A critical issue is, ML models are ignorant of physical knowledge, and these models approximate statistical relationships between the system variables. This ignorance can produce results that are inconsistent with physical laws, even if an optimal result is achieved from a mathematical point of view. Physics-guided machine learning (PGML) is an approach to tackle this issue. Here, this work formulates and illustrates a framework to guide development and assessment of the ML-based prognosis model for autonomous control systems. The development of the prognosis model considers the training of a ML model which consists of optimizing many aspects of the ML approach. The assessment of the prognosis model considers training data limitations and uncertainties of the ML approach. Prognosis models with standalone ML and PGML are developed and assessed on the loss-of-flow scenario of Experimental Breeder Reactor II. The results indicate that PGML based prognosis model has the best performance compared to other prognosis models.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Auto-generating databases of Yield Strength and Grain Size using ChemDataExtractor

Abstract The emerging field of material-based data science requires information-rich databases to generate useful results which are currently sparse in the stress engineering domain. To this end, this study uses the’materials-aware’ text-mining toolkit, ChemDataExtractor, to auto-generate databases of yield-strength and grain-size values by extracting such information from the literature. The precision of the extracted data is 83.0% for yield strength and 78.8% for grain size. The automatically-extracted data were organised into four databases: a Yield Strength, Grain Size, Engineering-Ready Yield Strength and Combined database. For further validation of the databases, the Combined database was used to plot the Hall-Petch relationship for, the alloy, AZ31, and similar results to the literature were found, demonstrating how one can make use of these automatically-extracted datasets.

36 MATERIALS SCIENCE↗

Computational Estimation by Scientific Data Mining with Classical Methods to Automate Learning Strategies of Scientists

Experimental results are often plotted as 2-dimensional graphical plots (aka graphs) in scientific domains depicting dependent versus independent variables to aid visual analysis of processes. Repeatedly performing laboratory experiments consumes significant time and resources, motivating the need for computational estimation. The goals are to estimate the graph obtained in an experiment given its input conditions, and to estimate the conditions that would lead to a desired graph. Existing estimation approaches often do not meet accuracy and efficiency needs of targeted applications. We develop a computational estimation approach called AutoDomainMine that integrates clustering and classification over complex scientific data in a framework so as to automate classical learning methods of scientists. Knowledge discovered thereby from a database of existing experiments serves as the basis for estimation. Challenges include preserving domain semantics in clustering, finding matching strategies in classification, striking a good balance between elaboration and conciseness while displaying estimation results based on needs of targeted users, and deriving objective measures to capture subjective user interests. These and other challenges are addressed in this work. The AutoDomainMine approach is used to build a computational estimation system, rigorously evaluated with real data in Materials Science. Our evaluation confirms that AutoDomainMine provides desired accuracy and efficiency in computational estimation. It is extendable to other science and engineering domains as proved by adaptation of its sub-processes within fields such as Bioinformatics and Nanotechnology.

Computer Science↗

Multidisciplinary design optimization in Architecture, Engineering, and Construction: a detailed review and call for collaboration

The design of buildings has become a complex and multidisciplinary problem involving multiple conflicting objectives as architects and designers address competing technical, economic, environmental, and societal concerns. This has been driving research in Architecture, Engineering, and Construction (AEC) toward rigorous multidisciplinary decision-making frameworks that generate and evaluate numerous design alternatives using multi-objective optimization in concert with simulation and analysis models of varying fidelity and computational expense. While such frameworks are well known and widely employed in the aerospace and systems engineering domains, efforts by design professionals and researchers in the AEC field are scattered at best. In this paper, we provide a detailed review of recent developments in optimization frameworks in the AEC field and subsequently highlight how such developments are largely compartmentalized into separate domains such as structural, energy, daylighting, and other performance factors. Herein, we further discuss the technical challenges involved in concurrent coupled multidisciplinary design optimization (MDO) in the AEC field such as interoperability issues between Building Information Modeling (BIM) environments, analysis/simulation tools, and optimization frameworks. We conclude by outlining research needed for more unified modeling and simulation-based optimization frameworks to aid in complex and multidisciplinary building design processes. We also highlight the need for the identification and development of multi-fidelity simulation tools for use across multiple design phases. As such, this paper contributes a novel roadmap to leverage aerospace and systems engineering research in MDO into the field of AEC, along with a call for researchers in the MDO community to seek collaborations in AEC field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Tip-based proximity ferroelectric switching and piezoelectric response in wurtzite multilayers

Proximity ferroelectricity is a paradigm for inducing ferroelectricity when a nonferroelectric polar material (such as Al⁢ N), which is unswitchable with an external field below the dielectric breakdown field, becomes a practically switchable ferroelectric in direct contact with a thin switchable ferroelectric layer (such as Al 1−𝑥 ⁢Sc 𝑥 ⁢N). Here, we develop a Landau-Ginzburg-Devonshire approach to study the proximity effect of local piezoelectric response and polarization reversal in wurtzite ferroelectric multilayers under a sharp electrically biased tip. Using finite-element modeling, we analyze the probe-induced nucleation of nanodomains, the features of local polarization hysteresis loops and coercive fields in the Al 1−𝑥 ⁢Sc 𝑥 ⁢N/Al⁢ N bilayers and three-layers. Similar to the wurtzite multilayers sandwiched between two parallel electrodes, the regimes of “proximity switching” (when all layers collectively switch) and the regime of “proximity suppression” (when they collectively do not switch) are the only two possible regimes in the probe-electrode geometry. However, the parameters and asymmetry of the local piezoresponse and polarization hysteresis loops depend significantly on the sequence of the layers with respect to the probe. The physical mechanism of proximity ferroelectricity in the local probe geometry is a depolarizing electric field determined by the polarization of the layers and their relative thickness. The field, whose direction is opposite to the polarization vector in the layer(s) with the larger spontaneous polarization (such as Al⁢ N), renormalizes the double-well ferroelectric potential to lower the steepness of the switching barrier in the “otherwise unswitchable” polar layers. Tip-based control of domains in otherwise nonferroelectric layers using proximity ferroelectricity can provide nanoscale control of domain reversal in memory, actuation, sensing, and optical applications. The ability of the tip-induced proximity switching to differentially switch multilayers, based on the order of the layers, provides a powerful tool for selective domain engineering.

36 MATERIALS SCIENCE↗

Large Enhancements in Optical and Piezoelectric Properties in Ferroelectric Zn 1- x Mg x O Thin Films through Engineering Electronic and Ionic Anharmonicities

Multifunctionality as a paradigm requires materials exhibiting multiple superior properties. Integrating second-order optical nonlinearity and large bandgap with piezoelectricity can, for example, enable broadband, strain-tunable photonics. Though very different phenomena at distinct frequencies, both second-order optical nonlinearity and piezoelectricity are third-rank polar tensors present only in acentric crystal structures. However, simultaneously enhancing both phenomena is highly challenging since it involves competing effects with tradeoffs. Recently, a large switchable ferroelectric polarization of ≈80 μC cm –2 was reported in Zn 1-x Mg x O films. Here, ferroelectric Zn 1-x Mg x O is demonstrated to be a platform that hosts simultaneously a 30% increase in the electronic bandgap, a 50% enhancement in the second harmonic generation (SHG) coefficients, and a near 200% improvement in the piezoelectric coefficients over pure ZnO. These enhancements are shown to be due to a 400% increase in the electronic anharmonicity and a ≈200% decrease in the ionic anharmonicity with Mg substitution. Precisely controllable periodic ferroelectric domain gratings are demonstrated down to 800 nm domain width, enabling ultraviolet quasi-phase-matched optical harmonic generation as well as domain-engineered piezoelectric devices.

36 MATERIALS SCIENCE↗

How the INCOSE Model-Based Capability Matrix Has Steered Model-Based Systems Engineering Transformation at NASA

The National Aeronautics and Space Administration (NASA) is embarking on new, complex, and diverse missions to accomplish its scientific and exploration objectives, and it views digital transformation as a key enabler for those missions. The NASA Model-Based Systems Engineering (MBSE) Lead-ership Team (MLT) is leading the charge in the digital transformation of the systems engineering domain at NASA, and it is using the INCOSE Model-Based Capability Matrix (MBCM) as a roadmap. This paper discusses the modifications and tailoring of the INCOSE MBCM (Hale & Hoheb, 2020) for use at NASA, the process the team has taken on multiple rounds of assessment, findings to date, and work products that have been generated as a result of the assessment. The paper will also discuss findings and potential changes that should be made to the original product.

MBSE↗

WATTS: Workflow and template toolkit for simulation

Modeling and simulation in many science and engineering domains often involves the execution and/or iteration of a sequence of applications, with data transfer between applications typically required. These applications often do not have a formal application programming interface (API). Instead, executing an application requires first writing a text-based input file, the format of which is typically defined in a user’s manual. While text-based input files are suitable for simple one-off calculations, they can become cumbersome if a user wants to execute the applications multiple times and systematically vary input parameters, especially when a complex workflow is involved. In this case, they must resort to either manually making changes in the input file or developing their own script that modifies the input file and executes the application. Depending on the format of the input file, writing such a script can be a non-trivial and error-prone task.

97 MATHEMATICS AND COMPUTING↗

Hierarchical Bayesian modeling for Inverse Uncertainty Quantification of system thermal-hydraulics code using critical flow experimental data

The best estimate plus uncertainty methodology in nuclear system thermal-hydraulic studies necessitates a comprehensive understanding of uncertainties in system code predictions. The forward uncertainty quantification (UQ) process involves the propagation of input uncertainties through the computational models to obtain uncertainties in the outputs. To this end, achieving an accurate estimation of input uncertainties is important, which is the focus of inverse UQ (IUQ). Traditionally, research in Bayesian IUQ within the nuclear engineering domain has largely relied on single-level Bayesian inference. While being effective for relatively small datasets, this approach encounters limitations for cases with large datasets. The use of a single-level model may prove inefficient, as the resultant posterior distributions can significantly differ when distinct subsets of data are employed. To address this issue, we employ an hierarchical Bayesian model for IUQ. Furthermore, this approach involves organizing observations into different groups based on the test conditions, thereby accommodating varying calibration parameters across these distinct groups. In this study, we developed and implemented a hierarchical Bayesian IUQ method to consider the grouping effect of critical flow measurement data from various geometries. Comparing the outcomes of IUQ under different selections of test data using hierarchical Bayesian IUQ against those obtained from single-level Bayesian IUQ, the forward propagation of hierarchical Bayesian IUQ results demonstrates a notably improved agreement with the experimental data.

42 ENGINEERING↗

Physics-Guided, Physics-Informed, and Physics-Encoded Neural Networks and Operators in Scientific Computing: Fluid and Solid Mechanics

Abstract Advancements in computing power have recently made it possible to utilize machine learning and deep learning to push scientific computing forward in a range of disciplines, such as fluid mechanics, solid mechanics, materials science, etc. The incorporation of neural networks is particularly crucial in this hybridization process. Due to their intrinsic architecture, conventional neural networks cannot be successfully trained and scoped when data are sparse, which is the case in many scientific and engineering domains. Nonetheless, neural networks provide a solid foundation to respect physics-driven or knowledge-based constraints during training. Generally speaking, there are three distinct neural network frameworks to enforce the underlying physics: (i) physics-guided neural networks (PgNNs), (ii) physics-informed neural networks (PiNNs), and (iii) physics-encoded neural networks (PeNNs). These methods provide distinct advantages for accelerating the numerical modeling of complex multiscale multiphysics phenomena. In addition, the recent developments in neural operators (NOs) add another dimension to these new simulation paradigms, especially when the real-time prediction of complex multiphysics systems is required. All these models also come with their own unique drawbacks and limitations that call for further fundamental research. This study aims to present a review of the four neural network frameworks (i.e., PgNNs, PiNNs, PeNNs, and NOs) used in scientific computing research. The state-of-the-art architectures and their applications are reviewed, limitations are discussed, and future research opportunities are presented in terms of improving algorithms, considering causalities, expanding applications, and coupling scientific and deep learning solvers.

Computer Science↗

Machine Learning Techniques in Optimal Design

Many important applications can be formalized as constrained optimization tasks. For example, we are studying the engineering domain of two-dimensional (2-D) structural design. In this task, the goal is to design a structure of minimum weight that bears a set of loads. A solution to a design problem in which there is a single load (L) and two stationary support points (S1 and S2) consists of four members, E1, E2, E3, and E4 that connect the load to the support points is discussed. In principle, optimal solutions to problems of this kind can be found by numerical optimization techniques. However, in practice [Vanderplaats, 1984] these methods are slow and they can produce different local solutions whose quality (ratio to the global optimum) varies with the choice of starting points. Hence, their applicability to real-world problems is severely restricted. To overcome these limitations, we propose to augment numerical optimization by first performing a symbolic compilation stage to produce: (a) objective functions that are faster to evaluate and that depend less on the choice of the starting point and (b) selection rules that associate problem instances to a set of recommended solutions. These goals are accomplished by successive specializations of the problem class and of the associated objective functions. In the end, this process reduces the problem to a collection of independent functions that are fast to evaluate, that can be differentiated symbolically, and that represent smaller regions of the overall search space. However, the specialization process can produce a large number of sub-problems. This is overcome by deriving inductively selection rules which associate problems to small sets of specialized independent sub-problems. Each set of candidate solutions is chosen to minimize a cost function which expresses the tradeoff between the quality of the solution that can be obtained from the sub-problem and the time it takes to produce it. The overall solution to the problem, is then obtained by solving in parallel each of the sub-problems in the set and computing the one with the minimum cost. In addition to speeding up the optimization process, our use of learning methods also relieves the expert from the burden of identifying rules that exactly pinpoint optimal candidate sub-problems. In real engineering tasks it is usually too costly to the engineers to derive such rules. Therefore, this paper also contributes to a further step towards the solution of the knowledge acquisition bottleneck [Feigenbaum, 1977] which has somewhat impaired the construction of rulebased expert systems.

Cerbone, Giuseppe↗

Hierarchical domain structures in buckled ferroelectric free sheets

Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.

36 MATERIALS SCIENCE↗

Sub‐Nanosecond Reconfiguration of Ferroelectric Domains in Bismuth Ferrite

Abstract Domain switching is crucial for achieving desired functions in ferroic materials that are used in various applications. Fast control of domains at sub‐nanosecond timescales remains a challenge despite its potential for high‐speed operation in random‐access memories, photonic, and nanoelectronic devices. Here, ultrafast laser excitation is shown to transiently melt and reconfigure ferroelectric stripe domains in multiferroic bismuth ferrite on a timescale faster than 100 picoseconds. This dynamic behavior is visualized by picosecond‐ and nanometer‐resolved X‐ray diffraction and time‐resolved X‐ray diffuse scattering. The disordering of stripe domains is attributed to the screening of depolarization fields by photogenerated carriers resulting in the formation of charged domain walls, as supported by phase‐field simulations. Furthermore, the recovery of disordered domains exhibits subdiffusive growth on nanosecond timescales, with a non‐equilibrium domain velocity reaching up to 10 m s −1 . These findings present a new approach to image and manipulate ferroelectric domains on sub‐nanosecond timescales, which can be further extended into other complex photoferroic systems to modulate their electronic, optical, and magnetic properties beyond gigahertz frequencies. This approach could pave the way for high‐speed ferroelectric data storage and computing, and, more broadly, defines new approaches for visualizing the non‐equilibrium dynamics of heterogeneous and disordered materials.

36 MATERIALS SCIENCE↗

Thickness-Dependent Thermal Conductivity and Phonon Mean Free Path Distribution in Single-Crystalline Barium Titanate

Nanosized perovskite ferroelectrics are widely employed in several electromechanical, photonics, and thermoelectric applications. Scaling of ferroelectric materials entails a severe reduction in the lattice (phonon) thermal conductivity, particularly at sub-100 nm length scales. Such thermal conductivity reduction can be accurately predicted using the information of phonon mean free path (MFP) distribution. The current understanding of phonon MFP distribution in perovskite ferroelectrics is still inconclusive despite the critical thermal management implications. Here, high-quality single-crystalline barium titanate (BTO) thin films, a representative perovskite ferroelectric material, are grown at several thicknesses. Using experimental thermal conductivity measurements and first-principles based modeling (including four-phonon scattering), the phonon MFP distribution is determined in BTO. The simulation results agree with the measured thickness-dependent thermal conductivity. The results show that the phonons with sub-100 nm MFP dominate the thermal transport in BTO, and phonons with MFP exceeding 10 nm contribute ≈35% to the total thermal conductivity, in significant contrast to previously published experimental results. The experimentally validated phonon MFP distribution is consistent with the theoretical predictions of other complex crystals with strong anharmonicity. This work paves the way for thermal management in nanostructured and ferroelectric-domain-engineered systems for oxide perovskite-based functional materials.

36 MATERIALS SCIENCE↗