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At least 613 records · Page 34

Few-cycle optical field breakdown and damage of gallium oxide and gallium nitride

Both gallium oxide and gallium nitride have great potential for use as high power transparent conducting oxide materials for a wide range of optoelectronic applications. It is, therefore, important to determine the dynamic optical field breakdown for these materials. Here, we report laser damage thresholds for Ga 2 O 3 and GaN using 9 fs few-cycle pulses with a center wavelength near 760 nm. We determine laser-induced damage thresholds (LIDTs) for both single pulse and multi-pulse exposures, with multi-pulse LIDT showing significant reduction compared to single pulse LIDT (in some cases, >50%), possibly due to laser-induced defects. We show that Ga 2 O 3 and GaN have an ultrafast optical field breakdown of 23 and 18 GV/m when nearly polarized along their [010] and [111] planes, respectively, extending their suitability for high power applications to the ultrashort pulse regime. To accurately characterize the excited carrier density criteria in which apparent laser damage occurs, carrier excitation dynamics for the entire laser pulse interaction were simulated using a modified Keldysh ionization model. For the measured single-shot threshold fluences, the plasma critical density was surpassed by 2 orders of magnitude and 2D finite-difference time-domain simulations were employed to understand the pulse interaction near the surface.

Tripepi, Michael↗

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗

Analysis of streaked images of x-ray self-emission in laser-driven spherical implosions

Imaging of x-ray self-emission provides a powerful in situ measurement of the spatial and temporal evolution of high-energy-density plasmas. However, interpretation of these measurements requires detailed understanding of the data-generating process. This work presents a case study in the interpretation of x-ray self-emission data for the specific application of streaked one-dimensional slit imaging of spherical laser-driven implosions. A comprehensive generative model of the streaked slit-imaging diagnostic is developed including detailed treatments of the radiation transfer, photometrics, and photostatistics associated with the measurement. The model is used to generate realistic synthetic streaked images and to analyze experimental streaked images to extract important physical quantities of interest. An example analysis of streaked images from implosion experiments on the OMEGA laser is presented, where the model developed in this work is used to constrain the trajectory and peak velocity of the implosion using Bayesian inference.

Bayesian inference↗

Theoretical assessment of the transition between electron emission mechanisms in a collisional crossed-field gap

Understanding the transition to the limiting current under vacuum and collisional conditions for thermal-field emission in a crossed-field gap is critical for characterizing the operating regime for numerous applications, such as high-power microwaves and Hall thrusters. By deriving the exact solution for the current density as a function of cathode temperature (and, by extension, initial velocity), cathode electric field, applied voltage, collision frequency, and magnetic field, we determine the transition from the canonical current source (thermal-field emission) to the vacuum and collisional limiting currents under different operating conditions. Here, we further show that the exact solution recovers the asymptotic solutions for the canonical and limiting currents for vacuum and collisional crossed-field gaps under appropriate limits. The exact solution demonstrates that the critical current decreases with both increasing magnetic field strength and increasing collisionality. Nexus phase space plots constructed by matching the individual asymptotic solutions provide the conditions for the transitions between mechanisms, elucidating when a single mechanistic equation would suffice and when theories combining multiple mechanisms are necessary.

Breen, Lorin I. [Purdue Univ., West Lafayette, IN ↗

Emergent viscous hydrodynamics from a single quantum particle

We investigate an explicit example of how spatial decoherence can lead to hydrodynamic behavior in the late-time, long-wavelength regime of open quantum systems. We focus on the case of a single nonrelativistic quantum particle linearly coupled to a thermal bath of noninteracting harmonic oscillators at temperature T , a la Caldeira and Leggett. Taking advantage of decoherence in the position representation, we expand the reduced density matrix in powers of the off-diagonal spatial components, so that high-order terms are suppressed at late times. Truncating the resulting power series at second order leads to a set of dissipative transient hydrodynamic equations similar to the nonrelativistic limit of equations widely used in simulations of the quark-gluon plasma formed in ultrarelativistic heavy-ion collisions. Transport coefficients are directly determined by the damping constant γ , which quantifies the influence of the environment. The asymptotic limit of our hydrodynamic equations reduces to the celebrated Navier-Stokes equations for a compressible fluid in the presence of a drag force. Furthermore, our results shed new light on the onset of hydrodynamic behavior in open quantum systems where a system with few degrees of freedom is coupled to a large thermal environment.

Hydrodynamics↗

Photochemically induced acousto-optics in gases

Acousto-optics consists of launching acoustic waves in a medium (usually a crystal) in order to modulate its refractive index and create a tunable optical grating. Here, in this article, we present the theoretical basis of an alternative scheme to generate acousto-optics in a gas, where the acoustic waves are initiated by the localized absorption (and thus gas heating) of spatially modulated UV light, as was demonstrated by Michine and Yoneda [Commun. Phys. 3, 24 (2020)]. We identify the chemical reactions initiated by the absorption of UV light via the photodissociation of ozone molecules present in the gas, and calculate the resulting temperature increase in the gas as a function of space and time. Solving the Euler fluid equations shows that the modulated, isochoric heating initiates a mixed acoustic-entropy wave in the gas, whose high-amplitude density (and thus refractive index) modulation can be used to manipulate a high-power laser. We calculate that diffraction efficiencies near 100% can be obtained using only a few millimeters of gas containing a few percent ozone fraction at room temperature, with UV fluences of less than 100 mJ/cm 2 —consistent with the experimental measurements. Our analysis suggests possible ways to optimize the diffraction efficiency by changing the buffer gas composition. Gases have optics damage thresholds 2–3 orders of magnitude beyond those of solids; these optical elements should therefore be able to manipulate kilojoule-class lasers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparative Investigation of Current-Source Inverters using SiC Discrete Devices and Power Modules

The purpose of this paper is to investigate the impact of the SiC device packages on the commutation performance characteristics of current-source inverters (CSIs). The parasitic components in the CSI current commutation loop between the two-phase legs and output capacitors have a significant impact on the high-frequency performance of the SiC devices. To meet the elevated current requirements of high-power CSIs, it is often necessary to connect multiple discrete devices in parallel which increases the current commutation loop length. The selection of compact high-power SiC MOSFET and Schottky diode modules instead of discrete devices can be highly desirable to reduce the loop inductance and improve the system performance and power density. Two CSI benchtop prototype units, one with SiC discrete devices and the other with power modules, have been designed and tested, and the performances of the two CSIs are compared. The CSI with SiC power modules significantly reduces the inverter volume and lowers the parasitic inductance by 60% and the voltage ripple amplitude by 20% compared to the CSI unit with discrete devices.

42 ENGINEERING↗

Residential Building Energy Efficiency Field Studies: Low-Rise Multifamily

In recent years, the U.S. Department of Energy (DOE) has conducted a series of research studies to validate energy efficient building technologies in the field. Much of the work has focused on single-family construction, and some has also addressed commercial energy codes. The work detailed in this DOE-funded study (EE0007616) focuses on low-rise multifamily buildings (three stories or fewer above grade) in various regions of the United States, and reports on how state-level building codes are being implemented, both in terms of observed characteristics and also in terms of estimated energy impacts. Nearly 100 buildings across four states—Illinois, Minnesota, Oregon, and Washington—were sampled, which represent a range of climate types from mild temperature to very cold continental. Both common entry and outdoor entry buildings were included, and a parallel research project evaluated envelope air tightness and current still-evolving air tightness testing methods. Finally, a set of structured interviews of building designers and other relevant professionals was carried to out to gain more insight into this market. To the greatest extent possible, the methodology developed under the project for low-rise multifamily buildings mirrored the approach established by Pacific Northwest National Laboratory (PNNL) for single-family residential buildings (https://www.energy.gov/eere/buildings/downloads/residential-building-energy-code-field-study). This included the general approach to sampling, recruitment, and data collection, as well as data analysis and presentation. The range of permitting dates for the sites encompassed two energy code cycles in most regions. All states in the study had adopted a variation of the International Energy Conservation Code (IECC) for the structure of their state code. The low-rise multifamily occupancy presents a hybrid building type: most of the building’s conditioned floor area was covered by the residential chapter of the code while portions of the building (such as corridors and common spaces) fell under the commercial code chapter. The key items assessed in this work were: Building Shell—exterior wall insulation, ceiling insulation, foundation insulation, windows. Common Areas—HVAC and lighting. Living Units—lighting, ventilation. A few items were not assessed in detail, given their relative paucity in this occupancy type; these included duct leakage, pipe insulation, and hot water circulation controls. Building characteristics were collected via a combination of architectural, mechanical, electrical, and plumbing plan reviews and field inspections, and entered into a spreadsheet-based tool that was later queried to build a database. Data went through quality control both upon arrival and via a later semi-automated review and assurance process. Most of the data are presented graphically so that the reader can quickly assess compliance with the applicable energy codes (both by state and by code year). As a final step, EnergyPlus™ simulations were created for all buildings in the study to estimate both the as-found energy use intensity (EUI) and the energy and CO 2 that could be saved if features that were found to not meet code minimums were brought up to code. The savings estimates were tabulated for each of the four states in the study. The research team found that the single-family approach was largely applicable to low-rise multifamily buildings. This applies to both the data collection and the prototype EUI analysis. Most of the occupied space is living units and falls under residential energy codes, and many characteristics use similar envelope construction and relatively straightforward mechanical systems and lighting. One of the most challenging aspects of this work was to build an effective spreadsheet-based data collection instrument that could allow efficient collection of both building plan and field data. The research team is of the view that other methods could be equally effective if the work is done carefully with diligent quality control. The primary findings for the work center around the thermal envelope and mechanical systems and lighting at the sites: For thermal envelope components, the majority of buildings met or were better than the prescriptive code.This suggests that building designers and builders are aware of code requirements. In some cases, surveyed buildings were designed to qualify for energy efficiency certification programs. These buildings made up at least 20% of sampled buildings in each state. Almost all buildings met mechanical system efficiency requirements (for both living units and common areas). In some cases, sites employed systems that were considerably more efficient than required by the applicable energy code. Dwelling units had a majority of high-efficacy lighting, often in excess of the state’s residential code requirements. While high-efficacy fixtures were also typical in common areas (corridors and stairwells), lighting power densities (LPDs) in these areas were sometimes higher than levels dictated by the applicable part of the state commercial energy code. The simulation models run on a series of low-rise multifamily prototypes, informed by a composite of the field data collected, calculated annual EUIs of between 20 and 50 kBtu/ft2-yr, with the range representing the effects of both building characteristics and building location (climate zone). A detailed process (based on simulations of prototype buildings) was used to estimate the amount of avoided energy use that would occur if 100% adherence to energy codes were attained. The results indicated modest savings are attainable for items such as window thermal performance and common area lighting. The result is overall only a modest potential for additional energy savings, averaging about 10% of EUI.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Conversion Kinetics and Ionic Conductivity in Na-β”-Alumina + YSZ (Naβ”AY) Sodium Solid Electrolyte via Vapor Phase Conversion Process

Sodium ion batteries have been receiving increasing attention and may see potential revival in the near future, particularly in large-scale grid energy storage coupling with wind and solar power generation, due to the abundant sodium resources, low cost, and sufficiently high energy density. Among the known sodium ion conductors, the Na-β”-alumina electrolyte remains highly attractive because of its high ionic conductivity. This study focuses on the vapor phase synthesis of a Na-β”-Alumina + YSZ (Naβ”AY) composite sodium electrolyte, which has higher mechanical strength and stability than conventional single phase β”-Alumina. The objectives are the measurement of conversion kinetics through a newly developed weight-gain based model and the determination of sodium ionic conductivity in the composite electrolyte. Starting samples contained ~70 vol% α-Alumina and ~30 vol% YSZ (3 mol% Y 2 O 3 stabilized Zirconia) with and without a thin alumina surface layer made by sintering in air at 1600 °C. The sintered samples were placed in a powder of Na-β”-alumina and heat-treated at 1250 °C for various periods. Sample dimensions and weight were measured as a function of heat treatment time. The conversion of α-Alumina in the α-Alumina + YSZ composite into Naβ”AY occurred by coupled diffusion of sodium ions through Na-β”-alumina and of oxygen ions through YSZ, effectively diffusing Na2O. From the analysis of the time dependence of sample mass and dimensions, the effective diffusion coefficient of Na 2 O through the sample, D eff , was estimated to be 1.74 x 10 -7 cm2 s -1 , and the effective interface transfer parameter, k eff , was estimated as 2.33 x 10 -6 cm s -1 . By depositing a thin alumina coating layer on top of the bulk composite, the chemical diffusion coefficient of oxygen through single phase Na-β”-alumina was estimated as 4.35 x 10 -10 cm 2 s -1 . An AC impedance measurement was performed on a fully converted Naβ”AY composite, and the conductivity of the composite electrolyte was 1.3 x 10 -1 S cm -1 at 300 °C and 1.6 x 10 -3 S cm -1 at 25 °C, indicating promising applications in solid state or molten salt batteries at low to intermediate temperatures.

36 MATERIALS SCIENCE↗

Fisher for complements: extracting cosmology and neutrino mass from the counts-in-cells PDF

In this work, we comprehensively analyse the cosmology dependence of counts-in-cells statistics. Furthermore, we focus on the shape of the one-point probability distribution function (PDF) of the matter density field at mildly non-linear scales. Based on large-deviation statistics, we parametrize the cosmology dependence of the matter PDF in terms of the linear power spectrum, the growth factor, the spherical collapse dynamics, and the non-linear variance. We extend our formalism to include massive neutrinos, finding that the total matter PDF is highly sensitive to the total neutrino mass Mν and can disentangle it from the clustering amplitude σ 8 . Additionally, using more than a million PDFs extracted from the Quijote simulations, we determine the response of the matter PDF to changing parameters in the νΛCDM model and successfully cross-validate the theoretical model and the simulation measurements. We present the first νΛCDM Fisher forecast for the matter PDF at multiple scales and redshifts, and its combination with the matter power spectrum. We establish that the matter PDF and the matter power spectrum are highly complementary at mildly non-linear scales. The matter PDF is particularly powerful for constraining the matter density Ωm, clustering amplitude σ 8 and the total neutrino mass Mν. Adding the mildly non-linear matter PDF to the mildly non-linear matter power spectrum improves constraints on Ω m by a factor of 5 and σ 8 by a factor of 2 when considering the three lowest redshifts. In our joint analysis of the matter PDF and matter power spectrum at three redshifts, the total neutrino mass is constrained to better than 0.01 eV with a total volume of 6 (Gpc h -1 ) 3 . We discuss how density-split statistics can be used to translate those encouraging results for the matter PDF into realistic observables in galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Model, Design, and Control for Power Conversion in Wave Energy Converter System

Wave energy, if all been harvested along the U.S. coastline, can power around 65% of the energy consumption in U.S.. Comparing to other renewable energy sources like solar or wind, ocean wave can provide up to 90% of steady uptime. With the high energy density (2-3 kW/m 2 ), it can produce more energy with the same amount of installation area comparing to the energy density of wind turbine (0.6 kW/m 2 ) and solar panel(0.2 kW/m 2 ). The predictability of wave provides advantages like planning installation, power dispatching, and maintenance activities. Although with all these advantages, wave energy converter system is still in the research stage due to its high system cost per electricity production. One of the challenges that need to be solved is the irregularity from the wave motion that leads to high instantaneous peak power into the wave energy converter, which usually reaches up to 10 - 20 times of the average power. The high peak power will not only bring high mechanical/electrical stress but also result in an overrating design of the components in the system. Another obstacle that prevents the wave energy system from moving forward is the high testing cost from the validations in wave-energy-test sites or tank-test sites. A high-fidelity multi-disciplinary system model, including hydrodynamics, mechanical dynamics, electromagnetics, and power electronics, is needed to predict the behavior of the system and reduce the cost of design validation.

16 TIDAL AND WAVE POWER↗

Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis

Abstract Heterogeneous catalysts constitute a crucial component of many industrial processes, and to gain an understanding of the atomic-scale features of such catalysts, ab initio density functional theory is widely employed. Recently, growing computational power has permitted the extension of such studies to complex reaction networks involving either high adsorbate coverages or multidentate adsorbates, which bind to the surface through multiple atoms. Describing all possible adsorbate configurations for such systems, however, is often not possible based on chemical intuition alone. To systematically treat such complexities, we present a generalized Python-based graph theory approach to convert atomic scale models into undirected graph representations. These representations, when combined with workflows such as evolutionary algorithms, can systematically generate high coverage adsorbate models and classify unique minimum energy multidentate adsorbate configurations for surfaces of low symmetry, including multi-elemental alloy surfaces, steps, and kinks. Two case studies are presented which demonstrate these capabilities; first, an analysis of a coverage-dependent phase diagram of absorbate NO on the Pt 3 Sn(111) terrace surface, and second, an investigation of adsorption energies, together with identifying unique minimum energy configurations, for the reaction intermediate propyne (CHCCH 3 *) adsorbed on a PdIn(021) step surface. The evolutionary algorithm approach reproduces high coverage configurations of NO on Pt 3 Sn(111) using only 15% of the number of simulations required for a brute force approach. Furthermore, the screening of potentially hundreds of multidentate adsorbates is shown to be possible without human intervention. The strategy presented is quite general and can be applied to a spectrum of complex atomic systems.

36 MATERIALS SCIENCE↗

Observation of quasi-coherent density fluctuation in scrape-off layer enhancing boundary transport in high-βN hybrid plasmas on DIII-D

In this work, we report the observation of a quasi-coherent density fluctuation (QCF) by the Doppler backscattering system in the scrape-off layer (SOL) region of the DIII-D tokamak. This QCF is observed in high power, high performance hybrid plasmas with near double-null divertor (DND) shape during the electron cyclotron heating period. This mode is correlated with a steepened SOL density profile, and leads to significantly elevated particle and heat fluxes between ELMs. The SOL QCF is a long-wavelength ion-scale fluctuation (k θ ρ s ≈0.2-0.4 and k r ρ s ≈0.03), and propagates in the ion diamagnetic direction in the plasma frame. Its radial expanse is about 1.5–2 cm, well beyond the typical width of heat flux λ q on DIII-D. Also, the SOL QCF does not show any clear dependence on the effective SOL collisionality, and thus may raise issues on the control of plasma-material interactions in low collisionality plasmas in which the blob-induced transport is reduced. A linear simulation using BOUT++ with a 5-field reduced model is performed and compared with experimental observations. In simulation results, an interchange-like density perturbation can be driven by the SOL density gradient, and its peak location and the radial width of the density perturbation are in agreement with the experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Salt Hydrate Eutectic Thermal Energy Storage for Building Thermal Regulation (Final Technical Report)

Thermal energy storage is anticipated to play an important role in developing the power grid of the future - a power grid that meets increasing demands of users, is resistant to disruptions, but also allows for greater penetration of renewable resources. Specifically, thermal energy storage materials can be integrated into HVAC systems and building envelopes, where they can be used to shift power demands for building climate control from periods of peak demand to periods of low demand. Phase change materials (PCMs) are compelling as low-cost, high energy density thermal energy storage materials for building thermal management. However, there is a lack of high performance low-cost PCMs within the specific temperature ranges which would most effectively allow for power load shifting. Inorganic salt hydrates represent a promising class of PCMs, but their inherent limitations cause them to be currently unavailable for reliable building applications. The overarching goals of this research effort are to: 1) Discover low-cost, high volumetric density salt hydrate eutectic PCMs to store low-quality heat (10 to 40 °C); 2) Introduce a high thermal conductivity matrix to reduce the time constant for energy storage to ~0.1 to 1 hr, incorporate nucleation catalysts to decrease undercooling, and utilize microencapsulation and shape stabilization approaches, minimizing moisture loss/gain, mitigating phase separation, and maintaining stable melting behavior over the lifetime of the compounds; 3) Evaluate the impact these systems have on peak load shifting, and the potential for overall energy savings under different climatic scenarios and building configurations. These goals will be achieved by an integrated research program consisting of six cohesive research subtasks: 1) Materials discovery of eutectic salt hydrate PCMs by using computationally predicted thermodynamic equilibria, coupled with high-throughput experimental validation, 2) Rapid experimental screening of nucleation catalysts identified through robust computational databases, 3) Embedding salt hydrate PCM into a low cost and scalable high conductivity matrix, 4) Microencapsulation of salt hydrate microspheres using hybrid inorganic-polymer microencapsulation approach, 5) Shape stabilization by thermoreversible salt hydrate salogels, and 6) Analysis of end-use using thermal simulations, and characterization of mock-up energy storage finished components.

25 ENERGY STORAGE↗

High temperature synthesis for power production and storage

Thermochemical energy storage (TCES) for concentrating solar power (CSP) systems provides higher energy density than sensible energy storage systems. An ammonia-based TCES system dissociates endothermically into hydrogen and nitrogen. The stored energy is released when supercritical hydrogen and nitrogen react exothermically to synthesize ammonia. Prior ammonia synthesis systems are unable to produce temperatures consistent with modern power blocks requiring a working fluid, for example steam or carbon dioxide, to be heated to greater than 600° C., for example about 650° C. An ammonia synthesis system heats steam from, for example 350° C. to 650° C. under pressure of about 26 MPa. The hydrogen and nitrogen are preheated with a flow of supercritical fluid prior to the synthesis step to provide reaction rates sufficient to heat power block working fluid to the desired temperature.

14 SOLAR ENERGY↗

Phase segregation of a composite air electrode unlocks the high performance of reversible protonic ceramic electrochemical cells

One breakthrough in developing highly efficient air electrodes for reversible protonic ceramic electrochemical cells (R-PCECs) is optimizing the sluggish oxygen reduction and water oxidation reactions. Here, we present a novel composite material with a nominal formula of high-entropy Ce 0.2 Ba 0.2 Sr 0.2 La 0.2 Ca 0.2 CoO 3–δ (CBSLCC) that spontaneously self-assembles to three-phase electrocatalysts composed of deficient Ce 0.2–y Ba 0.2 Sr 0.2–x La 0.2–x Ca 0.2 CoO 3–δ (CD-CBSLCC), CeO 2 , and La 0.5 Sr 0.5 CoO 3–δ (LSC). Mechanistic studies corroborate that oxygen reduction may occur on entire air electrode surfaces, followed by water formation preferentially at or near CD-CBSLCC. The CeO 2 phase could provide or consume protons to facilitate the oxygen evolution/reduction kinetics in R-PCECs. The developed electrodes demonstrate a record-high electrochemical performance in dual modes of fuel cells and electrolysis cells, delivering a peak power density of 1.66 W cm –2 at 600 °C and a current density of –1.76 A cm –2 at 1.3 V and 600 °C. Finally, excellent operational stabilities of the fuel cell (200 h at 600 °C), electrolysis cell (200 h at 600 °C), and reversible cycling (548 h at 550 °C) provide a promising and reliable step towards realizing the commercialization of R-PCECs.

30 DIRECT ENERGY CONVERSION↗

Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data

Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational expense of high-throughput configurational sampling with density functional theory (DFT), surrogate modeling strategies like cluster expansion are many orders of magnitude more efficient but can be difficult to construct in systems with high compositional complexity. We therefore employ minimal-complexity graph neural network models that accurately predict and can even extrapolate to out-of-train distribution formation energies of DFT-relaxed structures from an ideal (unrelaxed) crystallographic representation. This enables the large-scale sampling necessary for various thermodynamic property predictions that may otherwise be intractable and can be achieved with small training data sets. Two exemplars, optimizing the thermodynamic stability of low-density high-entropy alloys and modulating the plateau pressure of hydrogen in metal alloys, demonstrate the power of this approach, which can be extended to a variety of materials discovery and modeling problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design of a 2 MW ZrC/W-based molten-salt-to-sCO 2 PCHE for concentrated solar power

To increase the power cycle efficiency and lower the levelized cost of electricity (LCOE) of concentrated solar power (CSP) plants, printed circuit heat exchangers (PCHEs) capable of operating above 700 °C with molten chloride salt and a sCO 2 -based fluid are needed. In this paper, the design of a high-pressure, high-temperature, 2 MW PCHE comprised of a thermomechanically-robust, zirconium carbide/tungsten (ZrC/W) composite is conducted for CSP plants. The ZrC/W composite is a material with high thermal conductivity, high stiffness, and high failure strength at high temperatures, along with excellent resistance to thermal cycling and thermal shock. In this work, a thermomechanical design analysis was conducted to select appropriate material thicknesses of the ZrC/W plates, and to determine the geometrical dimensions and the thermal performance of the PCHE. The influences of the plate number and heat exchanger length on power density and pressure drop have also been systematically investigated. Economic analyses were conducted to compare the cost of ZrC/W-based PCHEs to those comprised of IN740H (a state-of-the-art, nickel-based superalloy) and 316 stainless steel (316SS). Finally, at a sufficiently high plate production rate, the manufacturing cost of ZrC/W-based PCHEs can be significantly lower, while achieving a much higher power density, compared with state-of-the-art, nickel alloy-based and stainless steel-based PCHEs.

14 SOLAR ENERGY↗