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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

System, method, and computer program for creating an internal conforming structure

A system for creating an internal formation of a tubular structure having an inner surface via additive manufacturing. The system broadly includes a computer modeling system and an additive manufacturing system. The computer modeling system may include a processor for generating a lattice cellular component via computer-aided design software according to inputs received from a user. The processor may also generate an internal formation lattice structure based on the lattice cellular component and modify the lattice structure to follow and/or conform to the curvature of the inner surface of the outer wall of the tubular structure. The additive manufacturing system may be configured to produce the lattice structure and the tubular structure via additive manufacturing material deposited layer by layer according to the lattice structure.

42 ENGINEERING↗
DOE OSTI2016

Electronic and magnetic properties of single-layerMPX3metal phosphorous trichalcogenides

We survey the electronic structure and magnetic properties of two-dimensional (2D) MPX 3 (M = V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition-metal chalcogenophosphates to shed light on their potential role as single-layer van der Waals materials that possess magnetic order. Our ab initio calculations predict that most of these single-layer materials are antiferromagnetic semiconductors. The band gaps of the antiferromagnetic states decrease as the atomic number of the chalcogen atom increases (from S to Se to Te), leading in some cases to half-metallic ferromagnetic states or to nonmagnetic metallic states. We find that the competition between antiferromagnetic and ferromagnetic states can be substantially influenced by gating and by strain engineering. The sensitive interdependence we find between magnetic, structural, and electronic properties establishes the potential of this 2D materials class for applications in spintronics.

2-dimensional systems↗
DOE OSTI2018

Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles study

Magnesium alloys have attracted increasing interest due to their potential use as light-weight structural materials but their application is limited by their low strength compared to conventional alloys. Age hardening is commonly employed to form strengthening precipitates in such alloys, which impedes the motion of dislocations, and leads to improved strength. However, the exact composition, crystal structure, and energetics of many of these strengthening precipitates are either unknown or not clearly resolved, making the precise engineering and design of such alloys difficult. Toward this end, we use first-principles density functional theory calculations to elucidate the crystal structures and energetics of a very large set of precipitates in magnesium alloys. For cases where the precipitate crystal structure is not known, we comprehensively search over decorations of many prototype structures, including hcp superstructures, and in addition, perform global structural optimization using the Minima Hopping Method to predict suitable crystal structures. For all the strengthening precipitates, we calculate the formation energies, construct the respective zero temperature convex hulls, and analyze their stabilities. Here, we show that the bulk formation energies per solute atom (essentially, the solute chemical potentials) decrease along the observed sequences of precipitation, validating our calculations in Mg-{Nd, Gd, Y, Y-Nd, Nd-Zn, Gd-Zn, Y-Zn, Al, Zn, Sn, Al-Ca, Ca-Zn} alloy systems. In addition, we construct a monolayer model for the Guinier-Preston zones (GP zones) observed in the Mg-Nd-Zn system during early stages of age hardening, and thereby explain the formation of the γ" (Mg 5 (Nd,Zn)) phase from the GP zones, as observed in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen induced dislocation core reconstruction in bcc tungsten

Dislocation, playing a crucial role in the plastic deformation of metals, can be significantly affected by introducing solute elements. Hydrogen (H) embrittlement is one such example, while the underlying mechanism for H affected dislocation structural stability and mobility remains unclear and the role of H has been controversial. Here, using first-principles calculations, we demonstrate that the effect of H on screw dislocation in bcc tungsten (W) is H concentration-dependent, signified by a H-induced transition of SD core structure. At low concentrations of H segregation, dislocation maintains the intrinsic easy-core structure, and H atoms are attached to the “periphery” of dislocation to enhance dislocation motion. In contrast, at high H concentrations, dislocation transforms into a hard-core, metal hydride-like structure, as H atoms become the “body” of dislocation to significantly reduce the dislocation mobility in W. Further, such local easy-to-hard transition can also be induced by the other solutes, including helium, carbon, nitrogen and oxygen. Our work sheds new light on the H-dislocation interactions in bcc W, having broad implications in the interstitial solute-related phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Sodium Pumping via Condensation within a Non-Wetting Porous Structure

The sodium thermal electrochemical converter (Na-TEC) is a heat engine that generates electricity via the isothermal expansion of sodium ions through a beta”-alumina solid-electrolyte. The transfer of liquid sodium from a low-pressure condenser to a high-pressure evaporator is necessary to complete the thermodynamic cycle for this conversion process. A unique sodium capillary pump for the Na-TEC is proposed, whereby low-pressure sodium vapor is condensed within a non-wetting (i.e. contact angle > 90o) stainless steel porous structure. Due to the curvature of the non-wetting liquid-vapor interface, the liquid adjacent to the interface is at a higher pressure than the vapor. This is in contrast to traditional wicks, where the liquid adjacent to the interface has a lower pressure. Thus, the curvature created at this non-wetting condensation interface supplies a directed force upon the liquid sodium that effectively “pushes” it towards a high pressure region, whereas a traditional capillary wick “pulls” the liquid. Porous structures made of stainless steel 316 are commercially available, and this material is non-wetting to sodium at the relevant temperature range of the Na-TEC condenser (500K – 673K). An experimental set-up is used to measure several interfacial and transport properties of the condensed sodium within this porous structure. These properties include the temperature dependent Laplace pressure generated at the phase change interface and the permeability of the porous structure. Liquid sodium is in contact with the porous structure and is progressively pressurized with argon gas until the sodium “breaks through” and the liquid begins to flow. This break-through pressure is determined when electrical contact is established between the flowing liquid metal and a set of electrodes cemented along the flow path. The velocity of the flowing sodium can also be measured with these electrodes, and the permeability is then determined by fitting velocity data to the classical Darcy law. These interfacial properties are then applied to a conjugate heat transfer model, which treats the coupled momentum and thermal transport processes within the non-wetting porous structure as sodium vapor is condensed. Due to the low mass flowrates in the Na-TEC (< 0.1 mg/s), higher order friction terms are neglected and the classical Darcy’s law is used for non-isothermal, compressible sodium vapor flow. At lower temperatures, the sodium vapor density becomes sufficiently small and there is a transition from classic Poiseuille flow (Kn < 0.1) to Knudsen flow (Kn > 10). Furthermore, transport due to binary diffusion is considered for situations where there is a substantial presence of non-condensable argon inside the sodium vapor plenum. Initial modeling results showing expected mass flowrates, temperature profiles, and liquid-vapor interface locations are presented for various physical conditions. Finally, the main design features of an experimental set-up used to demonstrate this capillary pumping is described in detail, including the method used to measure the low sodium mass flowrates. Initial experimental results demonstrating sodium pumping for a range of temperatures (800K – 1100K) will be presented and compared against the model predictions. A pump curve used to gauge the performance of this pumping mechanism is also created.

14 SOLAR ENERGY↗
DOE OSTI2024

Computational Approaches for Clean Energy Materials

Currently, 80% of the global final energy consumption occurs in form of fuels and only 20% as electricity. On the other hand, renewable energy additions come almost exclusively in the form of electricity (dominantly photovoltaics and wind). Thus, a successful energy transition will require enormous growth in renewables, sufficient to convert excess electricity into fuels, as well as the development of non-electricity based solar fuel technologies. As much as photovoltaic capacities have grown over the past 20 years, it is far from clear that current technologies and materials are up to the task to grow from here by yet another factor 100 until 2050. Therefore, sustained research efforts on emerging inorganic semiconductors for solar electricity and fuels are essential for facing the double challenge of climate change and energy security. Computational materials science can make important contributions, guiding and supporting research activities through both materials search and discovery and through detailed studies that help to develop a mechanistic understanding of materials performance and bottlenecks. This presentation will highlight three recent computational projects with relevance for photovoltaics and solar fuels (1) Defect graph neural networks (dGNN) for materials discovery in solar thermochemical hydrogen (STCH) [1]. The dGNN approach facilitates broad and fast materials screening for defect properties. (2) Modeling highly off-stoichiometric systems by evaluating the free energy of defect interaction [2]. This approach allows quantitative prediction of H2 production in complex STCH oxides. (3) First-principles atomic structure prediction for interfaces [3]. This work showed how an atomically thin CdCl2 interlayer phase enables in principle ideal electron transport across the incommensurate SnO2/CdTe interface. [1] M.D. Witman, A. Goyal, T. Ogitsu, A.H. McDaniel, S. Lany, Nat. Comput. Sci. (2023). https://doi.org/10.1038/s43588-023-00495-2. [2] A. Goyal, M.D. Sanders, R.P. O'Hayre, S. Lany, PRX Energy 3, 013008 (2024). https://doi.org/10.1103/PRXEnergy.3.013008. [3] A. Sharan, M. Nardone, D. Krasikov, N. Singh, S. Lany, Appl. Phys. Rev. 9, 041411 (2022). https://doi.org/10.1063/5.0104008.

density functional theory↗
DOE OSTI2025

Computational Analysis of Anode and Cathode Structuring Effects on Charge and Discharge in Graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 Batteries

Structured electrodes (SEs) improve the rate capability of Lithium-ion batteries by engineering micrometer-scale electrolyte regions into the electrode, promoting rapid ionic transport. Prior research has focused on structuring one electrode (anode or cathode) with an analysis on either the charge or discharge performance. We present a holistic study using three-dimensional models to investigate the isolated effects of structuring either electrode and the combined effects of structuring both electrodes on the charge and discharge capacity of single-layer cells at 4 C and 6 C. Volumetric and gravimetric discharge energy density (Wh/L stack and Wh/kg stack ) and charge capacity (Ah/kg stack and Ah/L stack ) are evaluated for multi-layer pouch cell stacks. Pairing SE anodes with SE cathodes demonstrated improvements up to 15% in discharge Wh/kg stack and up to 33% in charge Ah/kg stack over a conventional cell; Energy required to charge per Ah/kg stack was improved by 13%–14%. SE cathodes paired with a conventional anode exhibited improvements of 0.3%–22% across all performance metrics evaluated. Conversely, pairing a SE anode with a conventional cathode demonstrated improved charge capacity up to 13% but showed a 2%–23% lower discharge energy density. The importance of aligning SEs in a cell from a performance and manufacturing perspective is also analyzed.

25 ENERGY STORAGE↗
DOE OSTI2019

Mechanisms of picosecond laser-induced damage in common multilayer dielectric coatings

Abstract The physical mechanisms and ensuing material modification associated with laser-induced damage in multilayer dielectric high reflectors is investigated for pulses between 0.6 and 100 ps. We explore low-loss multilayer dielectric SiO 2 /HfO 2 mirrors which are commonly employed in petawatt-class laser systems. The spatial features of damage sites are precisely characterized, enabling the direct correlation of the observed damage morphology to the location of energy deposition and the corresponding standing-wave electric-field intensities within the layer structure. The results suggest that there are three discrete damage-initiation morphologies arising from distinctly different mechanisms: the first prevailing at laser pulse lengths shorter than about 2.3 ps, while the other two are observed for longer pulses. Modeling of the thermomechanical response of the material to localized laser-energy deposition was performed for each type of damage morphology to better understand the underlying mechanisms of energy deposition and subsequent material response.

42 ENGINEERING↗
DOE OSTI2018

Wind load analysis of a new linear Fresnel receiver assembly design

A linear Fresnel collector includes a low-profile reflector array and a receiver assembly with one or more absorber tubes and an optional secondary reflector. This combined optical system concentrates sunlight and converts it into thermal energy. The design of a receiver assembly is critical to the performance of a linear Fresnel collector. A position deviation of a few centimeters for the receiver assembly can result in notably reduced performance, thus leading to a direct loss in revenue associated with thermal power production. Wind load is one of the most significant environmental factors that can alter the optical - and therefore thermal - performance of a solar power system due to displacements after installation. At the same time, an over-designed receiver assembly may add unnecessary construction cost to a typically high-cost-constrained system. Thus, wind load analysis is particularly important when considering optimal engineering design of a receiver assembly and its supporting structure to cost-effectively mitigate the impacts of wind. In this study, a detailed computational fluid dynamics (CFD) model is adopted to derive the wind load of a commercial linear Fresnel receiver assembly. This wind load is then used as a reference to optimize the detailed engineering design. The CFD model is first carefully developed and benchmarked within a critical regime toward turbulence. The drag force, lift force, and vortex-shedding frequencies are derived at both the operating and survival wind-speed limits for target project deployment locations. The wind load analysis results provide a valuable reference for future engineering design and prototyping.

17 WIND ENERGY↗
DOE OSTI2018

Interfacial and Transport Property Measurements of Liquid Sodium within a Porous Structure

The sodium thermal electrochemical converter (Na-TEC) is a heat engine that generates electricity via the isothermal expansion of sodium ions through a beta”-alumina solid-electrolyte. The transfer of liquid sodium from a low-pressure condenser to a high-pressure evaporator is necessary to complete the thermodynamic cycle for this conversion process. A unique sodium capillary pump for the Na-TEC is proposed, whereby low-pressure sodium vapor is condensed within a non-wetting (i.e. contact angle > π/2) porous sample. The curvature created at this non-wetting condensation interface supplies a directed force upon the liquid sodium that effectively “pushes” it towards a high pressure region, rather than a traditional capillary wick that “pulls” the liquid. Porous structures made of stainless steel 316 are commercially available, and this material is non-wetting to sodium at the relevant temperature range of the Na-TEC condenser (500K – 673K). An experimental set-up is used to measure several interfacial and transport properties of the condensed sodium within this porous structure. These properties include the temperature dependent Laplace pressure generated at the phase change interface and the permeability of the porous structure. For the former, liquid sodium is in contact with the porous structure and is progressively pressurized with argon gas in increments of ~ 5 kPa until the sodium “breaks through” and the liquid begins to flow. This breakthrough pressure is determined when electrical contact is established between the flowing liquid metal and a set of electrodes cemented into the flow path. The velocity of the flowing sodium can also be measured with these electrodes, and the permeability is then determined by fitting velocity data to the classical Darcy law. Statistically significant results of these measurements, taken at multiple sodium temperatures, are presented. Furthermore, contact angle measurements of sessile sodium drops on stainless steel 316 are demonstrated. This contact angle information is used to define an effective pore radius for the porous structure, which is then validated with microscopy. All the physical parameters described herein are used as inputs in a condensation model to predict the mass flowrate of condensing sodium under a given pressure gradient across the porous structure. This condensation model is used to design the capillary pump for the Na-TEC.

14 SOLAR ENERGY↗
DOE OSTI2015

NSR&D Program Fiscal Year (FY) 2015 Call for Proposals Mitigation of Seismic Risk at Nuclear Facilities using Seismic Isolation

Seismic isolation (SI) has the potential to drastically reduce seismic response of structures, systems, or components (SSCs) and therefore the risk associated with large seismic events (large seismic event could be defined as the design basis earthquake (DBE) and/or the beyond design basis earthquake (BDBE) depending on the site location). This would correspond to a potential increase in nuclear safety by minimizing the structural response and thus minimizing the risk of material release during large seismic events that have uncertainty associated with their magnitude and frequency. The national consensus standard America Society of Civil Engineers (ASCE) Standard 4, Seismic Analysis of Safety Related Nuclear Structures recently incorporated language and commentary for seismically isolating a large light water reactor or similar large nuclear structure. Some potential benefits of SI are: 1) substantially decoupling the SSC from the earthquake hazard thus decreasing risk of material release during large earthquakes, 2) cost savings for the facility and/or equipment, and 3) applicability to both nuclear (current and next generation) and high hazard non-nuclear facilities. Issue: To date no one has evaluated how the benefit of seismic risk reduction reduces cost to construct a nuclear facility. Objective: Use seismic probabilistic risk assessment (SPRA) to evaluate the reduction in seismic risk and estimate potential cost savings of seismic isolation of a generic nuclear facility. This project would leverage ongoing Idaho National Laboratory (INL) activities that are developing advanced (SPRA) methods using Nonlinear Soil-Structure Interaction (NLSSI) analysis. Technical Approach: The proposed study is intended to obtain an estimate on the reduction in seismic risk and construction cost that might be achieved by seismically isolating a nuclear facility. The nuclear facility is a representative pressurized water reactor building nuclear power plant (NPP) structure. Figure 1: Project activities The study will consider a representative NPP reinforced concrete reactor building and representative plant safety system. This study will leverage existing research and development (R&D) activities at INL. Figure 1 shows the proposed study steps with the steps in blue representing activities already funded at INL and the steps in purple the activities that would be funded under this proposal. The following results will be documented: 1) Comparison of seismic risk for the non-seismically isolated (non-SI) and seismically isolated (SI) NPP, and 2) an estimate of construction cost savings when implementing SI at the site of the generic NPP.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Investigating and engineering spin-orbit torques in heavy metal/Co{sub 2}FeAl{sub 0.5}Si{sub 0.5}/MgO thin film structures

Current-induced spin-orbit torques (SOTs) have the potential to revolutionize magnetization switching technology. Here, we investigate SOT in a heavy metal (HM)/Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} (CFAS)/MgO thin film structure with perpendicular magnetic anisotropy (PMA), where the HM is either Pt or Ta. Our results suggest that both the spin Hall effect and the Rashba effect contribute significantly to the effective fields in the Pt underlayer samples. Moreover, after taking the PMA energies into account, current-induced SOT-based switching studies of both the Pt and Ta underlayer samples suggest that the two HM underlayers yield comparable switching efficiency in the HM/CFAS/MgO material system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Scale and rate in CdS pressure-induced phase transition

Here, we describe recent efforts to improve our predictive modeling of rate-dependent behavior at, or near, a phase transition using molecular dynamics simulations. Cadmium sulfide (CdS) is a well-studied material that undergoes a solid-solid phase transition from wurtzite to rock salt structures between 3 and 9 GPa. Atomistic simulations are used to investigate the dominant transition mechanisms as a function of orientation, size and rate. We found that the final rock salt orientations were determined relative to the initial wurtzite orientation, and that these orientations were different for the two orientations and two pressure regimes studied. The CdS solid-solid phase transition is studied, for both a bulk single crystal and for polymer-encapsulated spherical nanoparticles of various sizes.

42 ENGINEERING↗
DOE OSTI2019

Microenvironment control of porphyrin binding, organization, and function in peptide nanofiber assemblies

To take peptide materials from predominantly structural to functional assemblies, variations in cofactor binding sites must be engineered and controlled. Here, we have employed the peptide sequence c16-AHX 3 K 3 -CO 2 H where X 3 represents the aliphatic structural component of the peptide design that dictates β-sheet formation and upon self-assembly yields a change in the overall microenvironment surrounding the Zn protoporphyrin IX ((PPIX)Zn) binding site. All peptides studied yield β-sheet rich nanofibers highlighting the materials’ resiliency to amino acid substitution. We highlight that the (PPIX)Zn binding constants correlate strongly with amino acid side chain volume, where X = L or I yields the lowest dissociation constant values (K D ). The resulting microenvironment highlights the materials’ ability to control interchromophore electronic interactions such that slip-stacked cofacial arrangements are observed via exciton splitting in UV/visible and circular dichroism spectroscopy. Steady state and time-resolved photoluminescence suggests that greater interchromophore packing yields larger excimer populations and corresponding longer excimer association lifetimes (τ A ) which directly translates to shorter exciton diffusion lengths. In comparison to synthetic porphyrin molecular assemblies, this work demonstrates the ability to employ the peptide assembly to modulate the degree of cofactor arrangement, extent of excimer formation, and the exciton hopping rates all while in a platform amenable for producing polymer-like material

14 SOLAR ENERGY↗
DOE OSTI2021

A Lamination Model for Pressure-Assisted Sintering of Multilayered Porous Structures

This work describes a lamination model for pressure-assisted sintering of thin, multilayered, and porous structures based on the linear viscous constitutive theory of sintering and the classical laminated plate theory of continuum mechanics. A constant out-of-plane normal stress is assumed in the constitutive relation. The lamination relations between the force/moment resultants and the strain/curvature rates are presented. Numerical simulations were performed for a symmetric tri-layer laminate consisting of a 10% gadolinia doped ceria (Ce 0.9 Gd 0.1 O 1.95-δ ) composite structure, where porous layers were adhered to the top and bottom of a denser layer under uniaxially-applied pressures and the sinter forging conditions. The numerical results show that, compared with free sintering, the applied pressure can significantly reduce the sintering time required to achieve given layer thicknesses and porosities. Unlike free sintering, which results in a monotonic decrease of the laminate in-plane dimension, pressure-assisted sintering may produce an in-plane dimension increase or decrease, depending on the applied pressure and sintering time. Finally, the individual layers in the laminate exhibit different stress characteristics under pressure-assisted sintering.

42 ENGINEERING↗
DOE OSTI2024

Prefabricated Zero Ascend Omnispecies (ZAO) Modular Fish Passage Modules Using Advanced Manufacturing Techniques

The Zero Ascend Omnispecies (ZAO) fish passage attraction module “ZAO Attractor” is a novel system designed to facilitate upstream passage for a broad spectrum of fish species, with a particular focus on American shad and river herring (alewife and/or blueback herring). Combining the use of prefabricated, modular components with advanced manufacturing, the ZAO aims to provide a cost-effective and scalable solution for fish passage attractions across various hydropower sites. The system features a surface level entry, so fish do not need to climb. In addition, it is designed to be adjusted and repositioned to create the most effective attraction flows by managing the outflows from hydropower turbines. Budget Period 1 (BP1) focused on the design and modeling of the ZAO Attractor and demonstrated the engineering feasibility of a modular, prefabricated, hydrodynamically efficient structure with surface level entry and passage. It was discovered that there were limited published studies on the direct correlation between quantified flow patterns and fish attraction, emphasizing the need for controlled studies to observe and measure these effects. In Budget Period 2 (BP2), controlled studies with live fish were prioritized to address these complexities. In conclusion, the ZAO fish passage attraction module presents a promising approach to fish passage at hydropower stations, with the potential to balance environmental concerns with renewable energy development. However, further field validation and optimization are necessary to ensure its effectiveness and practicality in real-world applications.

13 HYDRO ENERGY↗
DOE OSTI2023

Investigation of the yielding transition in concentrated colloidal systems via rheo-XPCS

We probe the microstructural yielding dynamics of a concentrated colloidal system by performing creep/recovery tests with simultaneous collection of coherent scattering data via X-ray Photon Correlation Spectroscopy (XPCS). This combination of rheology and scattering allows for time-resolved observations of the microstructural dynamics as yielding occurs, which can be linked back to the applied rheological deformation to form structure–property relations. Under sufficiently small applied creep stresses, examination of the correlation in the flow direction reveals that the scattering response recorrelates with its predeformed state, indicating nearly complete microstructural recovery, and the dynamics of the system under these conditions slows considerably. Conversely, larger creep stresses increase the speed of the dynamics under both applied creep and recovery. The data show a strong connection between the microstructural dynamics and the acquisition of unrecoverable strain. By comparing this relationship to that predicted from homogeneous, affine shearing, we find that the yielding transition in concentrated colloidal systems is highly heterogeneous on the microstructural level.

42 ENGINEERING↗
DOE OSTI2018

Synchrotron x-ray imaging visualization study of capillary-induced flow and critical heat flux on surfaces with engineered micropillars

Over the past several decades, phenomena related to critical heat flux (CHF) on structured surfaces have received a large amount of attention from the research community. The purpose of such research has been to enhance the safety and efficiency of a variety of thermal systems. A number of theories have been put forward to explain the key CHF enhancement mechanisms on structured surfaces. However, these theories have not been confirmed experimentally due to limitations in the available visualization techniques and the complexity of the phenomena. To overcome the limitations of the previous visualization techniques and elucidate the CHF enhancement mechanism on the structured surfaces, we introduce synchrotron X-ray imaging with high spatial (~2 μm) and time (~20,000 Hz) resolutions. Lastly, this technique has enabled us to confirm that capillary-induced flow is the key CHF enhancement mechanism on structured surfaces.

42 ENGINEERING↗