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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

SCALE Lattice Physics Code Assessments of Accident Tolerant Fuel

This report highlights accident-tolerant fuel (ATF) code assessment activities performed under Project NRCHQ- 60-17-T-0017, Lattice Physics Enhancements and Assessment. ATF covers a broad range of advanced fuel and clad designs for light water reactors (LWRs) to enhance performance under several accident conditions. Several ATF concepts are anticipated to be deployed as lead test rods (LTRs) or lead test assemblies (LTAs) within the next five years. The purpose of this work is to assess the predictive capabilities of NRC neutronics codes that underpin various licensing calculations. ATF designs use different fuel and clad materials compared to standard UO 2 fuel and zirconium-alloy claddings (hereafter UO 2 -Zry). These new materials and geometrical designs need to be assessed to quantify the impact of nuclear data uncertainties on quantities of interest (QOIs) in licensing calculations and the impact of modeling approximations which may be valid for UO 2 -Zry but not for ATF. This report outlines a systematic approach for ATF neutronics code assessment which includes sensitivity and uncertainty (S/U) analysis of nuclear data, identification of experimental benchmark and gaps for code validation, investigation of modeling approximations, and code-to-code comparisons of calculated QOIs against high-fidelity reference continuous energy (CE) Monte Carlo (MC) calculations. This report focuses on the assessment of the SCALE/Polaris lattice physics code for reactor safety analysis. Polaris lattice physics calculations generate few group (FG) cross sections for PARCS full-core calculations. (Full-core analysis, spent fuel analysis, and severe accident analysis will be performed in future work.) The selected ATF concepts for this report include Cr 2 O 3 and Al 2 O 3 -Cr 2 O 3 -doped UO 2 fuel, U 3 Si 2 fuel, FeCrAl cladding, SiC cladding, and Cr-coated cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

SIF-based GPP modeling for evergreen forests considering the seasonal variation in maximum photochemical efficiency

Solar-induced chlorophyll fluorescence (SIF) has shown great potential in estimating gross primary production (GPP). However, their quantitative relationship is not invariant, which undermines the reliability of empirical SIF-based GPP estimation at fine spatiotemporal scales, especially under extreme conditions. In this study, we developed a parsimonious mechanistic model for SIF-based GPP estimation in evergreen needle forests (ENF) by employing the Mechanistic Light Response framework and Eco-Evolutionary theory to describe the light and dark reactions during photosynthesis, respectively. Specifically, we found that considering the seasonal variation in a key parameter of the MLR framework, the maximum photochemical efficiency of photosystem II (Φ PSIImax ), can avoid the GPP overestimation in winter and early spring due to the relatively low environmental sensitivity of SIF. Compared to the estimates from other benchmark models, our GPP estimates were closer to the 1: 1 line and had higher accuracy (average R 2 = 0.86, RMSE=1.99 μmol m -2 s -1 ) across sites. Furthermore, the changes in the relationship between SIF and J (refers to the electron transport rate) contribute a lot to the dynamic SIF–GPP relationship in this study, while the J–GPP relationship is less variant when the temperature drops. Further, the seasonal variation in the SIF–J relationship, especially the reduction in its slope at low temperatures, is found largely explained by the Φ PSIImax . These results indicate the importance of the uncertainty caused by the variation in the SIF–J relationship for SIF-based GPP estimation, and the consideration of changes in Φ PSIImax under extreme conditions (such as severe winter in this study) is crucial for the improvement of GPP estimation via SIF.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1973

Surface properties working group

The objectives of the Mars surface properties working group are described. The objectives were: (1) determine a simple reference surface that would adequately represent the shape of the planet for cartographic purposes; (2) monitor the topographic results and to assess the relative calibration and accuracies of these techniques, thereby leading to a composite topographic map of the planet; and (3) facilitate the exchange of data in closely connected disciplines. The shape, topography, and isobaric surface are discussed along with the gravity field, and crustal density model. It was found that there is no simple reference figure for the planetary surface, although an offset, triaxial ellipsoid is adequate for most purposes.

Whitehead, A. B.↗
NASA NTRS1993

Emission characteristics of a model gas turbine combustor at practical conditions

This paper reports on in situ and exit plane emissions measurements from a model gas turbine combustor at practical air preheat temperatures and pressures for a range of operating conditions. The model combustor chosen for the study features two rows of jets (primary and dilution) with four jets per row, and utilizes effusive air cooling holes on the liner wall. The combustor dome is equipped with a flat-vaned swirler with a vane angle of 60 deg. Data are obtained at combustor pressures ranging from 2 to 10 atmospheres, air preheat temperatures from 204 C to 427 C, and combustor reference velocities from 10.0 to 20.0 m/s. An overall equivalence ratio of 0.3 was constant for all conditions. Exit plane and in situ measurements are presented for HC, O2, CO2, CO, and NO(x). The results from exit plane NO(x) measurements illustrate that the model combustor is representative of current gas turbine combustors. The in situ data reveal effects of fuel/air and wall jet mixing on emission performance.

Drennan, S. A.↗
NASA NTRS2014

A Modular Approach to Model Oscillating Control Surfaces Using Navier Stokes Equations

The use of active controls for rotorcraft is becoming more important for modern aerospace configurations. Efforts to reduce the vibrations of helicopter blades with use of active-controls are in progress. Modeling oscillating control surfaces using the linear aerodynamics theory is well established. However, higher-fidelity methods are needed to account for nonlinear effects, such as those that occur in transonic flow. The aeroelastic responses of a wing with an oscillating control surface, computed using the transonic small perturbation (TSP) theory, have been shown to cause important transonic flow effects such as a reversal of control surface effectiveness that occurs as the shock wave crosses the hinge line. In order to account for flow complexities such as blade-vortex interactions of rotor blades higher-fidelity methods based on the Navier-Stokes equations are used. Reference 6 presents a procedure that uses the Navier-Stokes equations with moving-sheared grids and demonstrates up to 8 degrees of control-surface amplitude, using a single grid. Later, this procedure was extended to accommodate larger amplitudes, based on sliding grid zones. The sheared grid method implemented in EulerlNavier-Stokes-based aeroelastic code ENS AERO was successfully applied to active control design by industry. Recently there are several papers that present results for oscillating control surface using Reynolds Averaged Navier-Stokes (RANS) equations. References 9 and 10 report 2-D cases by filling gaps with overset grids. Reference 9 compares integrated forces with the experiment at low oscillating frequencies whereas Ref. 10 reports parametric studies but with no validation. Reference II reports results for a 3D case by modeling the gap region with a deformed grid and compares force results with the experiment only at the mid-span of flap. In Ref. II grid is deformed to match the control surface deflections at the section where the measurements are made. However, there is no indication in Ref. II that the gaps are explicitly modeled as in Ref. 6. Computations using overset grids are reported in Ref. 12 for a case by adding moving control surface to an existing blade but with no validation either with an experiment or another computation.

Navier↗
DOE OSTI2024

Jet quenching in the glasma phase: Medium-induced radiation

Inspired by the recent considerations of parton momentum broadening in the glasma phase, we study the medium-induced soft gluon radiation of jet partons at early times in heavy-ion collisions. The glasma state is assumed to be comprised of independent color domains with homogenous longitudinal fields that vary event by event, and we further complete this model with an event-averaging procedure accounting for the finite correlation length. Using this description, we evaluate the rate of medium-induced radiation from an energetic parton at midrapidity in the glasma phase. We mainly focus on SU(2) color fields for simplicity, also referring to the U(1) case and comparing with the Baier, Dokshitzer, Mueller, Peigné, Schiff, and Zakharov rate to gain further insight. Our results show that there is an intricate interplay of the synchrotron-like radiation in a single color domain with the destructive interference between different color domains, after the medium averaging is performed. Thus, we find that the emission rate is sensitive to the matter structure, decreasing for a glasma state populated by smaller color domains—i.e., for a glasma with a larger characteristic saturation scale. Our approach can be applied to more realistic backgrounds, and it sets the stage for the modeling of jet evolution in the early stages of heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Decarbonization scenarios of the U.S. Electricity system and their costs

Decarbonizing the electricity system to zero-carbon emission is crucial for climate change mitigation. Previous studies have shown that such a transition in the United States (U.S.) may lead to higher system cost compared to a business-as-usual case, but it is not well-known how the cost of electricity generation varies at sub-regional level under the transition, and studies have rarely evaluated the trade-off between the cost and avoided climate damages, as well as the potential roles of negative emission technologies (NETs) in the electricity decarbonization. In this work, we present a regionally resolved national model to quantify the cost of decarbonizing the U.S. electricity system under a set of possible scenarios. The results show that, compared to the reference scenario without a decarbonization policy, reaching zero CO 2 emission by 2050 would incur, depending on the scenarios, 335-494 billion USD additional cost to the U.S. electric power sector during 2020-2050. The regional costs of electricity generation ranges from 2.4 to 4.7 cent/kWh, largely due to the generation profiles and renewable resources availability of those regions. The additional costs can be translated to an average CO 2 abatement cost of 29-59 USD/metric ton CO 2 (with 2%-7% discount rates), which are comparable to the social cost of carbon in the literature at around 4% discount rate. The results also show that the cost of mitigating the last few percent CO 2 emission from the U.S. electricity system may exceed the costs of NETs, indicating an opportunity for NETs to contribute to electricity decarbonization.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

SCIENCE PARAMETRICS FOR MISSIONS TO SEARCH FOR EARTH-LIKE EXOPLANETS BY DIRECT IMAGING

We use N{sub t} , the number of exoplanets observed in time t, as a science metric to study direct-search missions like Terrestrial Planet Finder. In our model, N has 27 parameters, divided into three categories: 2 astronomical, 7 instrumental, and 18 science-operational. For various ''27-vectors'' of those parameters chosen to explore parameter space, we compute design reference missions to estimate N{sub t} . Our treatment includes the recovery of completeness c after a search observation, for revisits, solar and antisolar avoidance, observational overhead, and follow-on spectroscopy. Our baseline 27-vector has aperture D = 16 m, inner working angle IWA = 0.039'', mission time t = 0-5 yr, occurrence probability for Earth-like exoplanets η = 0.2, and typical values for the remaining 23 parameters. For the baseline case, a typical five-year design reference mission has an input catalog of ∼4700 stars with nonzero completeness, ∼1300 unique stars observed in ∼2600 observations, of which ∼1300 are revisits, and it produces N {sub 1} ∼ 50 exoplanets after one year and N {sub 5} ∼ 130 after five years. We explore offsets from the baseline for 10 parameters. We find that N depends strongly on IWA and only weakly on D. It also depends only weakly on zodiacal light for Z < 50 zodis, end-to-end efficiency for h > 0.2, and scattered starlight for ζ < 10{sup –10}. We find that observational overheads, completeness recovery and revisits, solar and antisolar avoidance, and follow-on spectroscopy are all important factors in estimating N.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

2D-imaging of absolute OH and H 2 O 2 profiles in a He–H 2 O nanosecond pulsed dielectric barrier discharge by photo-fragmentation laser-induced fluorescence

We report pulsed dielectric barrier discharges (DBD) in He–H 2 O and He–H 2 O–O 2 mixtures are studied in near atmospheric conditions using temporally and spatially resolved quantitative 2D imaging of the hydroxyl radical (OH) and hydrogen peroxide (H 2 O 2 ). The primary goal was to detect and quantify the production of these strongly oxidative species in water-laden helium discharges in a DBD jet configuration, which is of interest for biomedical applications such as disinfection of surfaces and treatment of biological samples. Hydroxyl profiles are obtained by laser-induced fluorescence (LIF) measurements using 282 nm laser excitation. Hydrogen peroxide profiles are measured by photo-fragmentation LIF (PF-LIF), which involves photo-dissociating H 2 O 2 into OH with a 212.8 nm laser sheet and detecting the OH fragments by LIF. The H 2 O 2 profiles are calibrated by measuring PF-LIF profiles in a reference mixture of He seeded with a known amount of H 2 O 2 . OH profiles are calibrated by measuring OH-radical decay times and comparing these with predictions from a chemical kinetics model. Two different burst discharge modes with five and ten pulses per burst are studied, both with a burst repetition rate of 50 Hz. In both cases, dynamics of OH and H 2 O 2 distributions in the afterglow of the discharge are investigated. Gas temperatures determined from the OH-LIF spectra indicate that gas heating due to the plasma is insignificant. The addition of 5% O 2 in the He admixture decreases the OH densities and increases the H 2 O 2 densities. The increased coupled energy in the ten-pulse discharge increases OH and H 2 O 2 mole fractions, except for the H 2 O 2 in the He–H 2 O–O 2 mixture which is relatively insensitive to the additional pulses.

hydrogen peroxide↗
DOE OSTI2015

SU-E-J-177: A Computational Approach for Determination of Anisotropic PTV Margins Based On Statistical Shape Analysis for Prostate Cancer Radiotherapy

Purpose: Our aim of this study was to propose a computational approach for determination of anisotropic planning target volume (PTV) margins based on statistical shape analysis with taking into account time variations of clinical target volume (CTV) shapes for the prostate cancer radiation treatment planning (RTP). Methods: Systematic and random setup errors were measured using orthogonal projection and cone beam computed tomography (CBCT) images for data of 20 patients, who underwent the intensity modulated radiation therapy for prostate cancer. The low-risk, intermediate-risk, and high-risk CTVs were defined as only a prostate, a prostate plus proximal 1-cm seminal vesicles, and a prostate plus proximal 2-cm seminal vesicles, respectively. All CTV regions were registered with a reference CTV region with a median volume to remove the effect of the setup errors, and converted to a point distribution models. The systematic and random errors for translations of CTV regions were automatically evaluated by analyzing the movements of centroids of CTV regions. The random and systematic errors for shape variations of CTV regions were obtained from covariance matrices based on point distributions for the CTV contours on CBCT images of 72 fractions of 10 patients. Anisotropic PTV margins for 6 directions (right, left, anterior, posterior, superior and inferior) were derived by using Yoda’s PTV margin model. Results: PTV margins with and without shape variations were 5.75 to 8.03 mm and 5.23 to 7.67 mm for low-risk group, 5.87 to 8.33 mm and 5.23 to 7.67 mm for intermediate-risk group, and 5.88 to 8.25 mm and 5.29 to 7.82 mm for highrisk group, respectively. Conclusion: The proposed computational approach could be feasible for determination of the anisotropic PTV margins with taking into account CTV shape variations for the RTP.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Final report of LLNS subcontract No. B646608

This report refers to Subcontract No. B646608 from Lawrence Livermore National Security to UC Irvine. The vision of this subcontract is to implement new, necessary scientific modeling capabilities within the E3SM code repository for versions 2 through 4.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Forest Biomass Mapping From Lidar and Radar Synergies

The use of lidar and radar instruments to measure forest structure attributes such as height and biomass at global scales is being considered for a future Earth Observation satellite mission, DESDynI (Deformation, Ecosystem Structure, and Dynamics of Ice). Large footprint lidar makes a direct measurement of the heights of scatterers in the illuminated footprint and can yield accurate information about the vertical profile of the canopy within lidar footprint samples. Synthetic Aperture Radar (SAR) is known to sense the canopy volume, especially at longer wavelengths and provides image data. Methods for biomass mapping by a combination of lidar sampling and radar mapping need to be developed. In this study, several issues in this respect were investigated using aircraft borne lidar and SAR data in Howland, Maine, USA. The stepwise regression selected the height indices rh50 and rh75 of the Laser Vegetation Imaging Sensor (LVIS) data for predicting field measured biomass with a R(exp 2) of 0.71 and RMSE of 31.33 Mg/ha. The above-ground biomass map generated from this regression model was considered to represent the true biomass of the area and used as a reference map since no better biomass map exists for the area. Random samples were taken from the biomass map and the correlation between the sampled biomass and co-located SAR signature was studied. The best models were used to extend the biomass from lidar samples into all forested areas in the study area, which mimics a procedure that could be used for the future DESDYnI Mission. It was found that depending on the data types used (quad-pol or dual-pol) the SAR data can predict the lidar biomass samples with R2 of 0.63-0.71, RMSE of 32.0-28.2 Mg/ha up to biomass levels of 200-250 Mg/ha. The mean biomass of the study area calculated from the biomass maps generated by lidar- SAR synergy 63 was within 10% of the reference biomass map derived from LVIS data. The results from this study are preliminary, but do show the potential of the combined use of lidar samples and radar imagery for forest biomass mapping. Various issues regarding lidar/radar data synergies for biomass mapping are discussed in the paper.

Sun, Guoqing↗
DOE OSTI2019

Correlations far from equilibrium in charged strongly coupled fluids subjected to a strong magnetic field

Within a holographic model, we calculate the time evolution of 2-point and 1-point correlation functions (of selected operators) within a charged strongly coupled system of many particles. That system is thermalizing from an anisotropic initial charged state far from equilibrium towards equilibrium while subjected to a constant external magnetic field. One main result is that thermalization times for 2-point functions are significantly (approximately three times) larger than those of 1-point functions. Magnetic field and charge amplify this difference, generally increasing thermalization times. However, there is also a competition of scales between charge density, magnetic field, and initial anisotropy, which leads to an array of qualitative changes on the 2- and 1-point functions. There appears to be a strong effect of the medium on 2-point functions at early times, but approximately none at later times. At strong magnetic fields, an apparently universal thermalization time emerges, at which all 2-point functions appear to thermalize regardless of any other scale in the system. Hence, this time scale is referred to as saturation time scale. As extremality is approached in the purely charged case, 2- and 1-point functions appear to equilibrate at infinitely late time. We also compute 2-point functions of charged operators. Our results can be taken to model thermalization in heavy ion collisions, or thermalization in selected condensed matter systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Predicting Maximum Temperatures of a Li-ion Battery on a Simulated Flight Profile using a Model-based Prognostics

One of the challenges in using Li-ion packs in aeronautics is their safety, and thermal runaway (TR) is a major concern. The current engineering solutions to prevent a Li-ion pack from a catastrophic TR require additional mass and volume to isolate cells. The excess mass could be reduced by improving detection and, thus, preventing a TR event. One of the possible early warning indicators of a TR is crossing a threshold temperature. We have developed an approach, based on the Unscented Kalman Filter (UKF), to predict the likelihood of reaching the threshold temperature for simulated flight profiles. The current battery prognostics algorithms for aerospace predict state-of-charge (SOC) and end-of-life (EOL) [1]. We extended this two-level algorithm to predict the maximum temperature during discharge. The amount of heat generated in a cell depends on factors such as cell chemistry, cell packaging, total cycles, operating temperature, and abuse history [2]. Our semi-empirical thermal model depends on three phenomenological parameters which account for those factors. In addition, a two-parameter reduced-order model is developed to predict the temperature rise for short bursts of “random-walk” (RW) discharge current sequence, which simulates a flight's current-loading profile. The performance of these models on different datasets and types of current loading will be presented. To predict the maximal temperatures for future cycles we must estimate the evolution of thermal parameters as the batteries age. It is found that the parameters of the 3-parametric thermal model cannot be estimated only from the RW data. To address the issue, we will present two alternative approaches: i) expanding the datasets to include discharge profiles beyond RWs; ii) model reduction to a two-parametric model. The two approaches will be illustrated by an application to the cycling data from a commercial LG 18650 cell. References: 1. M. Daigle, C.S. Kulkarni, End-of-discharge and End-of-life Prediction in Lithium-ion Batteries with Electrochemistry-based Aging Models, in: AIAA Infotech @ Aerospace, American Institute of Aeronautics and Astronautics, San Diego, California, USA, 2016. 2. M. Börner, et. al, Correlation of aging and thermal stability of commercial 18650-type lithium ion batteries, Journal of Power Sources. 342 (2017) 382–392.

Thermal runaway↗
DOE OSTI2025

Refining the two-band model for highly compensated semimetals using thermoelectric coefficients

In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electronlike and holelike carriers. However, it rarely offers practical insight into magnetothermoelectric properties. Here, in this work, we report the field dependence of thermoelectric (TE) coefficients in a highly compensated semimetal NbSb 2 , where we find the Seebeck (𝑆 𝑥⁢𝑥 ) and Nernst (𝑆 𝑥⁢𝑦 ) coefficients increase quadratically and linearly with applied magnetic field, respectively. Such field dependence was predicted in previous work that studied a system of two parabolic bands, within semiclassical Boltzmann transport theory when the following two conditions are simultaneously met: 𝜔 𝑐 ⁢𝜏 ≫ 1 and tan ⁡𝜃 𝐻 ≪ 1, where 𝜔 𝑐 and 𝜏 refer to the cyclotron frequency and relaxation time, respectively, and 𝜃 𝐻 is the Hall angle. Under these conditions, we find the field dependence of the TE coefficients directly provides a relation between the electronlike (𝑛 𝑒 ) and holelike (𝑛 ℎ ) carrier densities, which in turn can be used to refine two-band model fitting. With this, we find the compensation factor ($\frac{|Δ⁢𝑛|}{𝑛_{𝑒}}$, where Δ⁢𝑛 = 𝑛 𝑒 −𝑛 ℎ ) of NbSb 2 is two orders of magnitude smaller than what was found in unrestricted fitting, resulting in a larger saturation-field scale for magnetoresistance. Within the same framework of the semiclassical theory, we also deduce that the thermoelectric Hall angle tan⁡ 𝜃 𝛾 = $\frac{𝑆_{𝑥⁢𝑦}}{𝑆_{𝑥⁢𝑥}}$ can be expressed as ($\frac{Δ⁢𝑛}{𝑛_{𝑒}}$ ×𝜔 𝑐 ⁢𝜏) −1 , which serves as a parameter to predict the degree of compensation. Our findings offer crucial insights into identifying empirical conditions for field-induced enhancement of TE performance and into engineering-efficient thermoelectric devices based on semimetallic materials.

electrical conductivity↗
DOE OSTI2018

Isopiestic measurements of thermodynamic properties for the aqueous system LiBr–CaBr 2 –H 2 O at 373.15 K

In this study, the isopiestic molalities for the systems LiBr–H 2 O, CaBr 2 –H 2 O and LiBr–CaBr 2 –H 2 O were measured at 373.15 K with the isopiestic method using the Oak Ridge National Laboratory (ORNL) high–temperature gravimetric isopiestic apparatus. The osmotic coefficients were determined based on the lithium chloride and sodium chloride reference standards. The vapor pressure diagrams and osmotic coefficient diagrams at different mole fraction for LiBr were plotted. The calculated vapor pressure with water activities agree well with the experimental data. On the basis of Pitzer original and its extended model, the Pitzer binary parameters β (0) , β (1) C (0) and C (1) for the systems LiBr–H 2 O and CaBr 2 –H 2 O and mixing parameters of θ Li,Ca and ψ Li,Ca,Br were fitted with the measured osmotic coefficients. The calculated osmotic coefficients for systems LiBr–H 2 O and CaBr 2 –H 2 O agree well with the experimental data. The agreement between the calculated water activities and experimental results for the ternary system indicates that the parameters obtained in this work are reliable for water activity calculation. Finally, the thermodynamic data obtained in this study are essential for development of universal thermodynamic models for brine systems containing lithium bromide and calcium bromide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Recalculation of Soil Bulk Density Used in the Scorpius MCNP6 Model

The soil composition used in the Scorpius MCNP6.2 (Ref. 1) model was recently recalculated. Originally, it was “determined using the United States Geological Survey (USGS) Mercury Core Library and the Nevada National Security Site U.S. Geological Survey Databases (NNSS USGS) and Nevada National Security Site Petrographic, Geochemical, and Geophysical Database (NNSS PGG),” but the details had been lost. Reference 2 documents the updated soil composition determination. Reference 2 estimated the grain density of the soil instead of the bulk density. This report corrects that error. I am indebted to Garrett Euler (EES-17) for reading Ref. 2, pointing out its errors, and guiding me through the correct calculations. This report is organized as follows. For completeness, the composition calculations from Ref. 2 are repeated: Sec. II discusses the data that are reported in the PGG Access database, and Sec. III uses the data in the PGG Access database to compute the composition of the soil. Section IV estimates the bulk density of the soil. Section V evaluates the soil wall thickness in the Scorpius model. Section VI estimates the effect of the soil density change on previously calculated results. Section VII presents a summary and conclusions. Input files and output files are listed in appendices.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Investigation of the effect of local atomic polarization on field-enhanced ion transport in insulating binary oxides: The case of CeO 2

Over the course of more than 70 years, several theoretical models for electric field-enhanced ion diffusion in crystalline insulators have been presented. However, there is no assessment of the validity of these models despite the urge to have a correct description of field-enhanced ion diffusion in several emerging technologies. Herein, an assessment of five models was carried out by computing the field-dependent migration enthalpy ΔH mig (E) for the oxide ion in CeO 2 . The input to these models is the zero-field and zero-temperature migration pathway and/or the activation barrier obtained from an interatomic potential. ΔH mig (E) from these models was compared with reference values obtained from a set of classical molecular-dynamics simulations in the temperature range of 1000 ≤ T ≤ 1600 K and the electric field range of 0 ≤ E ≤ 30 MV/cm. It is revealed that the most successful theoretical models are those that consider local polarization effects induced in the diffusing ion itself and its vicinity. However, all the models did not account for the effect of the electric field and finite temperature on the local polarization, leading to discrepancies between the predicted and the reference ΔH mig (E), particularly at high fields. By comparing results from a rigid-ion potential and a polarizable core-shell potential, it is concluded that an intraionic polarization degree of freedom in the polarizable potential is an important factor in predicting ΔH mig (E), regardless of the field-enhanced diffusion model particularly for low to moderate field. Finally, future more accurate treatments should consider the field- and temperature-dependent interionic and intraionic local polarization effects.

36 MATERIALS SCIENCE↗