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At least 757 records · Page 42

Physics-Informed Machine Learning Model for Ceramic Matrix Composite Creep

A physics-informed recurrent neural network (RNN) based surrogate model is developed to emulate the nonlinear, time-dependent constitutive behavior of ceramic matrix composites (CMCs) driven by matrix damage and constituent creep at the microscale. Physics-informed constraints are introduced into the surrogate model through regularization to ground the prediction in physics and improve its predictive capabilities. Training data is generated using the high-fidelity generalized method of cells (HFGMC) approach which calls appropriate creep and damage models for each of the constituents. This coupling permits simulating the nonlinear behavior of CMCs based on constituent response at the microscale along with microstructural features such as fiber and porosity volume fraction and fiber radius. The microscale repeating unit cell is loaded under creep fatigue conditions to replicate the material loading experienced in a turbine engine. Therefore, the RNN-based surrogate model is tasked with predicting, as a function of variable input stress sequence, temperature, and microstructural features, the resulting strain history response while satisfying physical constraints related to creep rate, isochoric inelastic deformation, and strain energy density. The trained surrogate model is shown to effectively match the strain history over quantified distributions of microstructural features and relevant loading regimes and temperatures. Neural network based surrogate models can offer efficient alternatives to running computationally intensive multiscale material models to simulate the nonlinear response of large structural models. Therefore, the presented work provides evidence towards the feasibility of developing, training, and running such models for CMCs with complex microstructures, nonlinear time-dependent material response, and under non-monotonic loading conditions.

ceramic matrix composites↗

Tunable n- and p-Type Behavior of Ruddlesden–Popper and Dion–Jacobson 2D Perovskites

Interfacial band alignment in two-dimensional (2D)/three-dimensional (3D) perovskite heterostructures is important for maximizing separation, extraction, and collection of charge carriers, which, in turn, stabilize the perovskite layer during solar cell operation. Despite the wide use of 2D spacer cations for stabilizing perovskite solar cells, spacer cation exchange across the 2D/3D interface induces structural transformation and degradation in performance and stability. We have now examined the electrochemical and photoelectrochemical behavior of 2D Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) perovskites to assess the impact of binding configuration on the interfacial charge separation and their operational stability. In-situ open circuit potential (OCP) responses of 2D perovskites under light illumination, paired with redox couples (ferrocene/ferrocenium), reveal different semiconducting polarizabilities of BA-RP (n-type) and BDA-DJ (p-type). The tunability of the Fermi energy level in 2D perovskites discussed in this study offers insight into the design of 2D/3D interfaces for optimizing charge transfer and enhancing charge neutrality and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Critical Parameter Identification of Fuel-Cell Models Using Sensitivity Analysis

Numerical modeling has been a vital tool in proton-exchange-membrane fuel-cell (PEMFC) analysis; however, the predictive capabilities of these models depend on the input physical parameters, several of which are either not experimentally measured or have large scatter in measured values. This article presents an uncertainty propagation-based sensitivity analysis to identify the model parameters that impact the model predictions most. A comprehensive 2-D membrane electrode assembly (MEA) model is used to perform local sensitivity analysis at multiple operating conditions, which encompass the range of environments and operating conditions a cell can encounter. While at lower humidities, cathode kinetics and membrane-ohmic-loss related parameters are crucial, gas transport and porous-media saturation behavior are more important at humidified conditions. Several of these findings are different from previous studies presented in literature. Identifying the crucial parameters helps focus future material and cell optimization studies as well as experimental studies to quantify these parameters with higher accuracy.

25 ENERGY STORAGE↗

Employing a Narrow-Band-Gap Mediator in Ternary Solar Cells for Enhanced Photovoltaic Performance

Ternary organic solar cells (OSCs) provide a convenient and effective means to further improve the power conversion efficiency (PCE) of binary ones via composition control. However, the role of the third component remains to be explored in specific binary systems. Herein, we report ternary blend solar cells by adding the narrow-band-gap donor PCE10 as the mediator into the PBDB-T:IDTT-T binary blend system. The extended absorption, efficient fluorescence resonance energy transfer, enhanced charge dissociation, and induced tighter molecular packing of the ternary blend films enhance the photovoltaic properties of devices and deliver a champion PCE of 10.73% with an impressively high open-circuit voltage (VOC) of 1.03 V. Good miscibility and similar molecular packing behavior of the components guarantee the desired morphology in the ternary blend films, leading to solar cell devices with over 10% PCEs at a range of compositions. Our results suggest that ternary systems with properly aligned energy levels and overlapping absorption among the components hold great promises to further enhance the performance of corresponding binary ones.

14 SOLAR ENERGY↗

Metal-thin film insulator-semiconductor solar cells

The characteristics of a specific M-I-S structure are analyzed for various assumed roles of the thin-film insulating layer. It is shown that the behavior of an ideal Schottky barrier is obtained in the case where the insulating layer does not hinder transport and no localized states are present (or, if present, their population is dictated by the metal Fermi level). The cell is a majority carrier device; by using the insulating layer to control transport, it becomes a minority carrier cell.

Fonash, S. J.↗

Photophysical Properties and Phase Behavior of Ultrawide Photovoltaic Bandgap Cesium–Lead-Based Triple Halide Perovskites

Metal halide perovskite films in the top cell of triple-junction tandems require bandgaps around 2.0 eV to achieve current matching, assuming that the middle absorbing layer is the commonly used FAPbI 3 composition and the bottom cell has a bandgap around 1.1 eV. Unfortunately, mixed organic/inorganic metal halide perovskites that have the necessary Br content to reach a bandgap of 2.0 eV segregate into iodine-rich and bromine-rich phases under illumination, limiting their obtainable voltage. Previous reports have shown improved photostability using either Cs-based inorganic compositions or Cl incorporation on the X-site. Here, we investigate the inorganic triple halide compositional space CsPb­(I 1–x–y Br y Cl x ) 3 where bandgaps near 2.0 eV are expected based on the knowledge that CsPbI2Br has a bandgap of 1.90 eV. Incorporation of Cl occurs readily for x ≤ 0.07–0.10 within perovskites with a Br content of 0.3 ≤ y ≤ 0.42. When x >0.1, X-ray diffraction and photoluminescence (PL) measurements indicate that multiple compositional phases form. We hypothesize that the variable sizes of the three halide ions are not supported within the rigid Cs lattice, resulting in the formation of multiple compositional phases. The photoluminescence quantum yield of the single-phase compositional space–CsPb­(I 1–x–y Br y Cl x ) 3 where x ≤ 0.07was typically 0.001–0.004%, most likely as a result of a high defect density, including mobile iodine species. PL light-soaking measurements of many perovskite compositions with bandgaps in the range of 1.89–2.05 eV demonstrate that phase segregation occurs when initial bandgaps are above 1.95 eV regardless of halide content: indicating further iodide oxidation and corresponding migration under illumination. The conclusion is that further compositional or additive engineering is necessary for the development of inorganic triple halide compositions that accomplish the elusive goal of fabricating high-quality and photostable 2.0 eV films for use in multijunction tandems.

Electrical conductivity↗

Aging behavior of Au-based ohmic contacts to GaAs

Gold based alloys, commonly used as ohmic contacts for solar cells, are known to react readily with GaAs. It is shown that the contact interaction with the underlying GaAs can continue even at room temperature upon aging, altering both the electrical characteristics of the contacts and the nearby pn junction. Au-Ge-Ni as-deposited (no heat treatment) contacts made to thin emitter (0.15 micrometer) GaAs diodes have shown severe shunting of the pn junction upon aging for several months at room temperature. The heat-treated contacts, despite showing degradation in contact resistance did not affect the underlying pn junction. Au-Zn-Au contacts to p-GaAs emitter (0.2 micrometer) diodes, however, showed slight improvement in contact resistance upon 200 C isothermal annealing for several months, without degrading the pn junction. The effect of aging on electrical characteristics of the as-deposited and heat-treated contacts and the nearby pn junction, as well as on the surface morphology of the contacts are presented.

Fatemi, Navid S.↗

Aging behavior of Au-based ohmic contacts to GaAs

Gold based alloys, commonly used as ohmic contacts for solar cells, are known to react readily with GaAs. It is shown that the contact interaction with the underlying GaAs can continue even at room temperature upon aging, altering both the electrical characteristics of the contacts and the nearby pn junction. Au-Ge-Ni as-deposited (no heat-treatment) contacts made to thin emitter (0.15 microns) GaAs diodes have shown severe shunting of the pn junction upon aging for several months at room temperature. The heat-treated contacts, despite showing degradation in contact resistance, did not affect the underlying pn junction. Au-Zn-Au contacts to p-GaAs emitter (0.2 microns) diodes, however, showed slight improvement in contact resistance upon 200 C isothermal annealing for several months, without degrading the pn junction. The effect of aging on electrical characteristics of the as-deposited and heat-treated contacts and the nearby pn junction, as well as on the surface morphology of the contacts are presented.

Fatemi, Navid S.↗

Comprehensive Battery Safety Risk Evaluation: Aged Cells versus Fresh Cells Upon Mechanical Abusive Loadings

Abstract Despite their wide applications, lithium‐ion batteries (LIBs) have been struggling with their safety risks arising from different lifetime stages. Here, the NCMA pouch cell is taken as an example, and the safety of both fresh and aged cells from three milestone stages, that is, internal short circuit (ISC) triggering risk, ISC mode, and the subsequent thermal runaway (TR) consequence is investigated. By combining mechanical abusive testing and physics‐based models on commercialized cells with various states‐of‐health (SOH) and states‐of‐charge, it is discovered that the ISC triggering delays with the decay of SOH and soft ISC mode will be triggered more frequently, which is mainly due to the mechanical behaviors of the current collectors. The temperature rises and peak temperature during the subsequent TR also become milder for aged cells due to the reduced capacity and deterministic soft ISC process. Results here provide a mechanistic explanation of the safety risk comparison between the fresh and aged cells, offering cornerstone guidance to the evaluation and design of next‐generation safer LIBs.

25 ENERGY STORAGE↗

Touch-plate and statolith formation in graviceptors of ephyrae which developed while weightless in space

Ultrastructural studies of the statocysts and touch-plates of graviceptors (rhopalia) of Aurelia ephyrae revealed that (1) touch-plate hair cells are present; and (2) cytoplasmic strands from the hair cell bases extend from the neurite plexus to touch similar strands from the lithocytes. This close association of hair cell neurites and statocysts may have important implications regarding the transmitting and processing of positional information with respect to the gravity vector. Graviceptors of ephyrae which developed while weightless in microgravity were compared with controls at the ultrastructural level. We found that hair cells of ephyrae which developed in microgravity had fewer lipid droplets in the large spaces near their bases as compared with 1 g controls. In the ephyrae from the first microgravity experiment, hair cells had more large apical vacuoles with filamentous content than were found in hair cells of ephyrae from the second experiment and controls. The neurite plexus and the network of cytoplasmic strands extending to the statocysts were not different in microgravity-developed ephyrae from controls. Behavioral differences in swimming and orienting in ephyrae in microgravity and controls (reported earlier) were not explained by morphological differences in the hair cells of the touch-plates or the statocysts, although functional differences apparently occurred.

NASA Discipline Developmental Biology↗

Doping CdSexTe1-x/CdTe Graded Absorber Films with Arsenic for Thin-Film Photovoltaics

CdTe thin-film photovoltaics have demonstrated some of the lowest costs of electricity generation owing to its low material cost and ease of manufacturing. However, the full potential of polycrystalline CdTe photovoltaics can only be realized if the open-circuit voltage can be increased beyond 1 V Open-circuit voltage ~850-900 mV has been consistently observed for state-of-the-art polycrystalline CdTe solar cells. Open-circuit voltage of over 1V has been demonstrated for single crystal CdTe devices by doping with Group V elements. Therefore, this study is aimed at understanding behavior of polycrystalline CdTe devices with arsenic doping, its activation and process and performance optimization in order to overcome current voltage limitations in CdTe solar cells.

14 SOLAR ENERGY↗

High-Fidelity Generalization Method of Cells for Inelastic Periodic Multiphase Materials

An extension of a recently-developed linear thermoelastic theory for multiphase periodic materials is presented which admits inelastic behavior of the constituent phases. The extended theory is capable of accurately estimating both the effective inelastic response of a periodic multiphase composite and the local stress and strain fields in the individual phases. The model is presently limited to materials characterized by constituent phases that are continuous in one direction, but arbitrarily distributed within the repeating unit cell which characterizes the material's periodic microstructure. The model's analytical framework is based on the homogenization technique for periodic media, but the method of solution for the local displacement and stress fields borrows concepts previously employed by the authors in constructing the higher-order theory for functionally graded materials, in contrast with the standard finite-element solution method typically used in conjunction with the homogenization technique. The present approach produces a closed-form macroscopic constitutive equation for a periodic multiphase material valid for both uniaxial and multiaxial loading. The model's predictive accuracy in generating both the effective inelastic stress-strain response and the local stress said inelastic strain fields is demonstrated by comparison with the results of an analytical inelastic solution for the axisymmetric and axial shear response of a unidirectional composite based on the concentric cylinder model, and with finite-element results for transverse loading.

Aboudi, Jacob↗

Pressure induced modification of electronic and magnetic properties of MnCrNbAl and MnCrTaAl

Spin-gapless semiconductor (SGS) is a new class of material that has been studied recently for potential applications in spintronics. This material behaves as an insulator for one spin channel, and as a gapless semiconductor for the opposite spin. In this work, we present results of a computational study of two quaternary Heusler alloys, MnCrNbAl and MnCrTaAl that have been recently reported to exhibit spin-gapless semiconducting electronic structure. In particular, using density functional calculations we analyze the effect of external pressure on electronic and magnetic properties of these compounds. It is shown that while these two alloys exhibit nearly SGS behavior at optimal lattice constants and at negative pressure (expansion), they are half-metals at equilibrium, and magnetic semiconductors at larger lattice constant. At the same time, reduction of the unit cell volume has a detrimental effect on electronic properties of these materials, by modifying the exchange splitting of their electronic structure and ultimately destroying their half-metallic/semiconducting behavior. Thus, our results indicate that both MnCrNbAl and MnCrTaAl may be attractive for practical device applications in spin-based electronics, but a potential compression of the unit cell volume (e.g. in thin-film applications) should be avoided.

Materials Science↗

In-Cell Deployment and First Use of Digital Image Correlation for In-Situ Strain Analysis of Irradiated Nuclear Fuel Rods During LOCA Transient

Digital image correlation (DIC) is a noncontact, optical method increasingly used across industries and research environments for acquiring multidimensional strain data. At Oak Ridge National Laboratory’s (ORNL’s) Severe Accident Test Station (SATS), DIC has been extensively applied to study the thermomechanical response of nuclear fuel claddings, yielding fundamental insights into material behavior. However, these efforts have focused exclusively on unirradiated materials and relied on the SATS out-of-cell infrastructure. Efforts over the past two years have been made to extend these capabilities to ORNL’s Irradiated Fuels Examination Laboratory SATS system within the hot-cells to enable testing of irradiated fuel cladding materials. Integrating DIC into the hot-cell SATS infrastructure presents unique challenges, including enabling remote operation of optical equipment and adapting auxiliary hot-cell systems for DIC implementation. This report discusses design, stand-up testing, and application of DIC to an irradiated nuclear fuel cladding segment. A DIC testing rig was successfully built and validated out-of-cell through extensive surrogate tests and calibrations. The rig and specialized DIC furnace were installed in the hot-cell, and a DIC test was successfully conducted. Results from that test correspond to expectations for Zr-based alloys and showed similar uncertainties compared to out-of-cell tests.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High-speed characterization of two-phase flow and bubble dynamics in titanium felt porous media for hydrogen production

Bubble dynamics and two-phase flow phenomena are closely related to the performance of proton exchange membrane electrolyzer cells (PEMECs). This paper reports an in-situ study of the oxygen bubble behavior and associated multiphase evolutions in the anode side of PEMECs with titanium (Ti) felt liquid gas diffusion layers (LGDLs) by a high-speed visualization system. The micro oxygen bubble dynamics was captured and analyzed at different locations and virous operating conditions. The results show that the bubble detachment frequency and detachment diameter greatly increase with the operating current density. Additionally, they are significantly impacted by the local pore structure and morphology of Ti felt LGDLs. In the flow channels, there exist only several discrete micro bubbles at a low current density (0.04 A/cm 2 ) and a large flow velocity (133 mm/s). At a current density (0.2 A/cm 2 ) and a flow velocity (67 mm/s), a number of gas slugs are formed in the follow channels, in addition to discrete micro bubbles. At a high current density (1 A/cm 2 ) and a flow velocity (67 mm/s), more bubbles appear in the channel, and the flow field is dominated by slug or annular flows. These investigations can help to better understand the two-phase flow and bubble detachment mechanism, and provide a foundation for electrochemical reaction, multiphase flow studies and optimize the design of gas diffusion layers and flow fields for PEMECs in the future.

08 HYDROGEN↗

GASCan 2 payload integration

This project, conducted in cooperation with the NASA Advanced Space Design Program, is part of an ongoing effort to place an experiment package into space. The goal of this project is to build and test flight-ready hardware that can be launched from the Space Shuttle. Get Away Special Canister 2 (GASCan 2) consists of three separate experiments. The Ionospheric Properties and Propagation Experiment (IPPE) determines effects of the ionosphere on radio wave propagation. The Microgravity Ignition experiment (MGI) tests the effects of combustion in a microgravity environment. The Rotational Fluid Flow experiment (RFF) examines fluid behavior under varying levels of gravity. This year the following tasks were completed: design of the IPPE antenna, X- and J-cell battery boxes, J-cell battery box enclosure, and structural bumpers; construction of the MGI canisters, MGI mounting brackets, IPPE antenna, and battery boxes; and the selection of the RFF's operating fluid and the analysis of the fluid behavior under microgravity test conditions.

Cody, Dennis J.↗

Economic NMPC for a Reversible Solid Oxide Cell

Reversible solid oxide fuel cells (rSOCs) offer the flexibility to operate in tandem with the electric grid by switching between fuel cell and electrolysis modes based on real-time electricity prices. However, their complex, tightly coupled dynamic behavior poses significant challenges in determining optimal operating strategies. In this work, we present an economic nonlinear model predictive control (E-NMPC) framework to optimize the operation of rSOCs. The proposed E-NMPC is applied to a detailed rSOC flowsheet model that includes a utility scale rSOC module as well as balance-of-plant equipment necessary for thermal management. Our results demonstrate that in fuel cell mode, the E-NMPC strategy reduces hydrogen consumption compared to conventional set-point tracking NMPC, while maintaining the same level of electricity output. Also, in electrolysis mode, the E-NMPC yields a marginal improvement in hydrogen production. In addition, we explore the integration of a battery with the rSOC system to enhance flexibility in meeting electricity production and consumption targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

An explicit scheme to enforce charge conservation in transient Particle-in-Cell simulations with Maxwell-Boltzmann electrons

The Maxwell-Boltzmann electron model is a very popular approximation of the electronic behavior in electrostatic plasmas, adopted in all cases where the electron dynamics is governed only by a balance between electric and pressure forces. In such a model, the electron dynamics is reduced to solving for a nonlinear Poisson problem together with an additional expression enforcing charge conservation. In this work we derive an expression of charge conservation which can be conveniently applied to explicit schemes to update the reference Boltzmann density, particularly useful when simulating plasma sheaths. The scheme can be equally applied to both steady-state and transient problems. Two examples are shown, a steady-state plasma sheath, and a radio-frequency magnetic presheath. Our proposed scheme allows to enforce global charge conservation locally in time, and can thus be applied to the simulation of transient phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗