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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Reduced Energetic Disorders in Dion–Jacobson Perovskites for Efficient and Spectral Stable Blue LEDs

Metal halide perovskites have witnessed great success in green, red, and near-infrared light-emitting diodes (LEDs), yet blue LEDs still lag behind. Reducing undesired energetic disorders – broad n -phases and halide segregation – is considered as the most critical strategy to further improve the performances. Here, the study reports a newly designed and synthesized di-ammonium ligand with rigid π -conjugated rings and additional methyl groups to construct Dion–Jacobson (DJ) structure. Augmented coordination from the extra ammonium site and increased effective bulkiness from methyl groups lead to better distribution control over conventional mono-ammonium ligands. This enhances the radiative recombination of blue emissions in the film with homogeneous energy landscape and improved surface morphology, as evidenced by a series of imaging and mapping techniques. As a result, it demonstrates DJ perovskite LEDs (PeLEDs) with peak external quantum efficiencies of ≈4% at 484 nm and ≈11% at 494 nm, which are among the top reported for pure DJ phase-based PeLEDs in the corresponding wavelength regions. The results deepen the understanding of regulating energetic disorders in perovskite materials via molecular engineering.

36 MATERIALS SCIENCE↗

NASA NTRS2018

Advancing Torpor Inducing Transfer Habitats for Human Stasis to Mars: II - Phase

SpaceWorks Enterprises, Inc. (SEI) has conducted an evaluation of an advanced habitat system designed to transportcrews between the Earth and Mars. This new and innovative habitat concept is capable of placing crew members ininactive, torpor states during transit phases of a deep space mission. This substantially reduces the mass and size ofthe habitat, which ultimately leads to significant reductions in the overall architecture size.Our approach for achieving this is based on extending the current and evolving medical practice of TherapeuticHypothermia (TH) - a proven and effective treatment for various traumatic injuries. TH is a medical treatment thatlowers a patient's body temperature by just 5 to 10 degrees Fahrenheit causing human metabolic rate to decreasesignificantly and the body to enter an unconscious state. This method avoids the intractable challenges often associatedwith cell metabolic cessation through cryogenic freezing and other highly speculative approaches.The initial results obtained from the research and analysis conducted in the Phase I effort warranted further study ofthis concept and technology. The specific objectives of the continued work include:1. Addressing critical medical aspects and risks for inducing torpor via Therapeutic Hypothermia and theapproach for providing nutrition and hydration for the crew during torpor. 2. Focusing on mitigation aspects and technology potential for solving key human spaceflight challenges. 3. Addressing critical engineering aspects of the design that may impact the initial performance and cost resultsobtained in Phase I. 4. Examining the broader extensibility and enabling capabilities of this concept through applicability toadditional exploration missions beyond Mars. 5. Establishing a technology development roadmap, addressing both medical and engineering aspects, thatindicate a logical and scientifically achievable path forward for maturation of this technology.

Stasis↗

DOE OSTI2024

Learning the stable and metastable phase diagram to accelerate the discovery of metastable phases of boron

Boron, an element of captivating chemical intricacy, has been surrounded by controversies ever since its discovery in 1808. The complexities of boron stem from its unique position between metals and insulators in the Periodic Table. Recent computational studies have shed light on some of the stable boron allotropes. However, the demand for multifunctionality necessitates the need to go beyond the stable phases into the realm of metastability and explore the potentially vast but elusive metastable phases of boron. Traditional search for stable phases of materials has focused on identifying materials with the lowest enthalpy. Here, we introduce a workflow that uses reinforcement learning coupled with decision trees, such as Monte Carlo tree search, to search for stable and metastable boron phases, with enthalpy as the objective. We discover new boron metastable phases and construct a phase diagram that locates their phase space (T, P) at different levels of metastability (ΔG) from the ground state and provides useful information on the domains of relative stability of the various stable and metastable boron phases.

42 ENGINEERING↗

DOE OSTI2021

Predicting phase transformation kinetics during metal additive manufacturing using non-isothermal Johnson-Mehl-Avrami models: Application to Inconel 718 and Ti-6Al-4V

Here, a computational model was developed to predict solid-state phase transformation kinetics within mechanical parts during metal additive manufacturing processes. This model is a modified version of the Johnson-Mehl-Avrami model for non-isothermal phase transformations that can be applied to various material systems undergoing solid-state phase transformations. Using the thermal history of an additive manufacturing fabricated mechanical part, along with the necessary thermodynamic data and kinetic information as inputs, the model outputs the history of phase fraction evolution during the build process. The model was applied to an Inconel 718 part built by powder bed fusion and a Ti-6Al-4V part built by directed energy deposition. Microstructure characterization and mechanical testing were performed for the validation of the model.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Digital engineering implementation in nuclear demonstration and nonproliferation projects at Idaho National Laboratory

Digital engineering and digital twins are increasingly being used in nuclear energy projects with important impacts. At Idaho National Laboratory, these approaches have been applied in a variety of nuclear energy research, development, and demonstration projects, with key lessons and evolutions occurring for each. In this paper, we describe the use of digital engineering and digital twins in the Versatile Test Reactor design, National Reactor Innovation Center test beds, and nonproliferation analysis of the AGN-201 reactor design. We share key lessons learned for these projects related to tool selection, adoption and training, and working with existing assets versus beginning at the design phase. We also share highlights of future potential uses of digital twins and digital engineering, including using artificial intelligence to perform repetitive design tasks and digital twins to move towards semiautonomous nuclear power plant operations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

NASA NTRS2023

Identifying and Documenting Expert Knowledge, A Practical Study of Design Patterns

Globalization, powered by digitization, is increasing technology growth and knowledge transfer rates to levels not seen in the previous 3500 years, obscuring absolute truth and accelerating rates of innovation and production. Competing,or remaining competitive, in this global marketplace requires a learning organization adopt a method of capture, retention, and reuse for demonstrated tacit knowledge to accelerate the development of increasingly complex systems of high quality at a reasonable cost. The architectural theory of Patterns and Pattern Language is a validated methodology for mining tacit domain knowledge from a proven system. This work applies architectural theory to a multi-year development experiment and captures exposed knowledgeas a design patternin a model based systems engineering tool, demonstrating applicability ofdigital engineering initiativesin thedescription and reuse of expert design knowledge.By creating and archiving model based expressions of expert knowledge,a learning organization canimprovepractical decision making and avoid uninformed concept phase decision making

systems engineering↗

DOE OSTI2025

Behavior of Single-Line-Ground Faults in Inverter-Based Resource Dominated Grids Explained

It has been observed by protection engineers that it is difficult for a protective relay to identify the faulted phase during a single-line-ground (SLG) fault in a power system with a high ingression of inverter-based resources (IBR) using currents (phase or sequence). Further studies using electromagnetic transient (EMT) simulation show that the initial operating conditions of the IBRs influence the response of phase currents during an SLG fault. In this letter, we conduct a quantitative analysis using sequence components. We find that the pre-fault condition determines the relative position of the current contributed by the grid versus that from the IBR, and further dictates which phase has the largest magnitude during an SLG condition. Finally, this finding is further verified by the EMT simulation results.

electromagnetic transient simulation↗

DOE OSTI2019

Status of ProtoDUNE Dual Phase

The Deep Underground Neutrino Experiment (DUNE) will use a large liquid argon (LAr) detector consisting of four modules each with a fiducial mass of 10 ktons of LAr. One of the technology options for the far detector modules is a liquid-argon Time Projection Chamber (TPC) working in Dual Phase mode. A large demonstrator, called ProtoDUNE Dual-Phase, with a 6 × 6 × 6 m 3 (300t) active volume, is currently under-construction at the CERN neutrino platform. As well as being the engineering prototype of a Far Detector module, it will also demonstrate the concept of a very large Dual-Phase LAr TPC. The design of the TPC including the fabrication, testing, installation and commissioning of the various detector components is outlined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2018

Development of a Ground Test and Analysis Protocol for NASA's NextSTEP Phase 2 Habitation Concepts

The NASA Next Space Technologies for Exploration Partnerships (NextSTEP) program is a public-private partnership model that seeks commercial development of deep space exploration capabilities to support human spaceflight missions around and beyond cislunar space. NASA first issued the Phase 1 NextSTEP Broad Agency Announcement to U.S. industries in 2014, which called for innovative cislunar habitation concepts that leveraged commercialization plans for low-Earth orbit. These habitats will be part of the Deep Space Gateway (DSG), the cislunar space station planned by NASA for construction in the 2020s. In 2016, Phase 2 of the NextSTEP program selected five commercial partners to develop ground prototypes. A team of NASA research engineers and subject matter experts (SMEs) have been tasked with developing the ground-test protocol that will serve as the primary means by which these Phase 2 prototypes will be evaluated. Since 2008, this core test team has successfully conducted multiple spaceflight analog mission evaluations utilizing a consistent set of operational tools, methods, and metrics to enable the iterative development, testing, analysis, and validation of evolving exploration architectures, operations concepts, and vehicle designs. The purpose of implementing a similar evaluation process for the Phase 2 Habitation Concepts is to consistently evaluate different commercial partner ground prototypes to provide data-driven, actionable recommendations for Phase 3. This paper describes the process by which the ground test protocol was developed and the objectives, methods, and metrics by which the NextSTEP Phase 2 Habitation Concepts will be rigorously and systematically evaluated. The protocol has been developed using both a top-down and bottom-up approach. Top-down development began with the Human Exploration and Operations Mission Directorate (HEOMD) exploration objectives and ISS Exploration Capability Study Team (IECST) candidate flight objectives. Strategic questions and associated rationales, derived from these candidate architectural objectives, provide the framework by which the ground-test protocol will address the DSG stack elements and configurations, systems and subsystems, and habitation, science, and EVA functions. From these strategic questions, high-level functional requirements for the DSG were drafted and associated ground-test objectives and analysis protocols were established. Bottom-up development incorporated objectives from NASA SMEs in autonomy, avionics and software, communication, environmental control and life support systems, exercise, extravehicular activity, exploration medical operations, guidance navigation and control, human factors and behavioral performance, human factors and habitability, logistics, Mission Control Center operations, power, radiation, robotics, safety and mission assurance, science, simulation, structures, thermal, trash management, and vehicle health. Top-down and bottom-up objectives were integrated to form overall functional requirements - ground-test objectives and analysis mapping. From this mapping, ground-test objectives were organized into those that will be evaluated through inspection, demonstration, analysis, subsystem standalone testing, and human-in-the-loop (HITL) testing. For the HITL tests, mission-like timelines, procedures, and flight rules have been developed to directly meet ground test objectives and evaluate specific functional requirements. Data collected from these assessments will be analyzed to determine the acceptability of habitation element configurations and the combinations of capabilities that will result in the best habitation platform to be recommended by the test team for Phase 3.

Gernhardt, Michael L.↗

DOE OSTI2021

A two-phase three-field modeling framework for heat pipe application in nuclear reactors

Heat pipes and two-phase thermosyphons are highly efficient heat transfer devices utilizing continuous evaporation and condensation of working fluid for two-phase heat transport in closed systems. Because of the nearly isothermal and fully passive phase-change heat transfer mechanism, heat pipes and thermosyphons have found many applications in nuclear engineering, space technologies, and other energy systems. High-temperature heat pipes are used in nuclear microreactors to remove fission power from the primary system and are coupled with power conversion systems or process heat applications. Modeling of the two-phase flow phenomena inside a heat pipe is essential to its design and safety analysis. In this study, a comprehensive one-dimensional two-phase three-field flow model has been developed for the analysis of heat pipes in normal operation conditions and transients. The conservation or field equations of mass, momentum, and energy were developed for the liquid film, vapor, and droplet. In addition, constitutive models or correlations were reviewed thoroughly and provided for the closure of the three-field equations. Specific constitutive equations regarding interfacial mass and heat transfer at two interfaces, namely film-gas interface and gas-droplet interface, were reviewed for droplet entrainment and deposition rates as well as film and droplet evaporation rates. Furthermore, mechanistic correlations of annular flow film thickness were recommended for the modeling of the thermosyphons without a wick as a critical constitutive correlation. Furthermore, experimental data needs from new experiments using a prototype working fluid or surrogate fluids for the model validation of high-temperature heat pipes in microreactors were recommended for future research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Visualizing Tailored Spin Phenomena in a Reduced‐Dimensional Topological Superlattice

Abstract Emergent topological insulators (TIs) and their design are in high demand for manipulating and transmitting spin information toward ultralow‐power‐consumption spintronic applications. Here, distinct topological states with tailored spin properties can be achieved in a single reduced‐dimensional TI‐superlattice, (Bi 2 /Bi 2 Se 3 )‐(Bi 2 /Bi 2 Se 3 ) N or (□/Bi 2 Se 3 )‐(Bi 2 /Bi 2 Se 3 ) N ( N is the repeating unit, □ represents an empty layer) by controlling the termination via molecular beam epitaxy. The Bi 2 ‐terminated superlattice exhibits a single Dirac cone with a spin momentum splitting ≈0.5 Å −1 , producing a pronounced inverse Edelstein effect with a coherence length up to 1.26 nm. In contrast, the Bi 2 Se 3 ‐terminated superlattice is identified as a dual TI protected by coexisting time reversal and mirror symmetries, showing an unexpectedly long spin lifetime up to 1 ns. The work elucidates the key role of dimensionality and dual topological phases in selecting desired spin properties, suggesting a promise route for engineering topological superlattices for high‐performance TI‐spintronic devices.

Sun, Rui↗

DOE OSTI2019

Breaking Parallel Orientation of Rods via a Dendritic Architecture toward Diverse Supramolecular Structures

Abstract Self‐assembled nanostructures of rod‐like molecules are commonly limited to nematic or layered smectic structures dominated by the parallel arrangement of the rod‐like components. Distinct self‐assembly behavior of four categories of dendritic rods constructed by placing a tri(hydroxy) group at the apex of dendritic oligo‐fluorenes is observed. Designed hydrogen bonding and dendritic architecture break the parallel arrangement of the rods, resulting in molecules with specific (fan‐like or cone‐like) shapes. While the fan‐shaped molecules tend to form hexagonal packing cylindrical phases, the cone‐shaped molecules could form spherical motifs to pack into various ordered structures, including the Frank–Kasper A15 phase and dodecagonal quasicrystal. This study provides a model system to engineer diverse supramolecular structures by rod‐like molecules and sheds new light into the mechanisms of the formation of unconventional spherical packing structures in soft matter.

Zhang, Ruimeng↗

DOE OSTI2019

Breaking Parallel Orientation of Rods via a Dendritic Architecture toward Diverse Supramolecular Structures

Zhang, Ruimeng↗

DOE OSTI2021

Submerging islands through thermalization

We illustrate scenarios in which Hawking radiation collected in finite regions of a reservoir provides temporary access to the interior of black holes through transient entanglement “islands.” Whether these islands appear and the amount of time for which they dominate — sometimes giving way to a thermalization transition — is controlled by the amount of radiation we probe. In the first scenario, two reservoirs are coupled to an eternal black hole. The second scenario involves two holographic quantum gravitating systems at different temperatures interacting through a Rindler-like reservoir, which acts as a heat engine maintaining thermal equilibrium. The latter situation, which has an intricate phase structure, describes two eternal black holes radiating into each other through a shared reservoir.

2D gravity↗

DOE OSTI2018

Uniaxial Ratcheting Behavior of Dual-Phase Steel Sheet

Uniaxial ratcheting behavior of an automotive-grade dual-phase steel sheet of 1.6 mm thickness has been investigated through engineering stress-controlled asymmetric cyclic loading experiments in the elastoplastic regime at ambient temperature (~ 28°C). Experiments have been performed keeping mean stress, stress amplitude or maximum stress constant. The effect of stress combinations on ratcheting deformation has been rationalized in terms of plastic strain amplitudes, both in loading and in unloading directions. It is found that for all stress combinations the steady-state ratcheting rate follows a perfect power relationship. Scanning electron fractography reveals that failure under asymmetric cyclic loading conditions occurs in a ductile manner through the formation of voids as it happens under tensile loading.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A Case Study of Multimodal, Multi-institutional Data Management for the Combinatorial Materials Science Community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially true for combinatorial materials science, where advancements in automation of experimental workflows have produced datasets that are often too large and too complex for human reasoning. The data management challenge is further compounded by the multimodal and multi-institutional nature of these datasets, as they tend to be distributed across multiple institutions and can vary substantially in format, size, and content. Furthermore, modern materials engineering requires the tuning of not only composition but also of phase and microstructure to elucidate processing–structure–property–performance relationships. To adequately map a materials design space from such datasets, an ideal materials data infrastructure would contain data and metadata describing (i) synthesis and processing conditions, (ii) characterization results, and (iii) property and performance measurements. In this work, we present a case study for the low-barrier development of such a dashboard that enables standardized organization, analysis, and visualization of a large data lake consisting of combinatorial datasets of synthesis and processing conditions, X-ray diffraction patterns, and materials property measurements generated at several different institutions. While this dashboard was developed specifically for data-driven thermoelectric materials discovery, we envision the adaptation of this prototype to other materials applications, and, more ambitiously, future integration into an all-encompassing materials data management infrastructure.

36 MATERIALS SCIENCE↗

DOE OSTI2022

High strain rate deformation of aged TRIP Ti-10V-2Fe-3Al (wt.%) examined by in-situ synchrotron X-ray diffraction

Transformation Induced Plasticity (TRIP) is a promising avenue for tailoring the work hardening response of metastable $β$ titanium (Ti) alloys. Here we show that aged TRIP Ti-10V-2Fe-3Al (wt.%) maintains higher elongations and flow stresses as strain rate increases, if phase stability and microstructural characteristics are tuned. Low temperature aging influences the matrix $β$ phase stability by $ω$ phase precipitation, which affords a promising way to impact the TRIP effect and obtain desirable mechanical properties, ranging from high damping capacity to good strength/ductility combinations. Although TRIP is active during quasi-static and dynamic testing up to 2000 s –1 , increasing aging time and/or strain rate reduces the overall propensity for the TRIP effect and extent of transformation, which occurs rapidly just at the onset of yielding. Importantly, TRIP with $ω$ phase precipitation provides interesting alloying, microstructure, and property design strategies for engineering applications like lightweight protective structures, where high strains and the need for energy absorption are encountered.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Catalytic partial oxidation reformation of diesel, gasoline, and natural gas for use in low temperature combustion engines

Onboard reforming has relevance to both conventional and advanced combustion concepts. Most recently, onboard reforming has been proposed to enable “Single-Fuel RCCI” combustion and therefore, this paper explores catalytic partial oxidation reforming of three potential transportation-relevant fuels: gasoline, diesel, and natural gas. Reformation is performed at two pressure levels (between 15 and 60 psig) for each parent fuel for equivalence ratios ranging from 3.7 to 7.6 and the gaseous reformate mixtures are characterized with gas chromatography. The percentage of diesel oxidized during reformation is similar across all of the equivalence ratios. However, the percentage of gasoline and natural gas oxidized during reformation decreased with increasing equivalence ratio. The energy released during the reformation process is also calculated and presented for each gaseous reformate fuel. The lower heating value of every reformate fuel is lower than 20% of their respective parent fuel, due to the high concentration of inert gases (mostly nitrogen) in the reformate fuel mixtures. Two reformed fuels for each parent fuel were then selected to study their autoignition characteristics using HCCI combustion on a Co-operative Fuel Research (CFR) engine. The equivalence ratio is maintained at 0.31 and the combustion phasing was held constant by varying the intake temperature. Although the equivalence ratio is constant, the input energy from the different reformate fuels is not constant due to the component concentrations in the fuel. The gaseous reformate fuels are then compared to gasoline, natural gas, and the primary reference fuels in HCCI to determine an effective Primary Reference Fuel (PRF) number or effective octane rating for each gaseous reformate fuel. The effective octane rating for the gaseous reformate fuels fell slightly above the PRF number scale at an effective octane number of ~110.

33 ADVANCED PROPULSION SYSTEMS↗

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