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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Constraining the thermally pulsing asymptotic giant branch phase with resolved stellar populations in the Small Magellanic Cloud

The thermally-pulsing asymptotic giant branch (TP-AGB) experienced by low- andintermediate-mass stars is one of the most uncertain phases of stellar evolution and themodels need to be calibrated with the aid of observations. To this purpose, we couplehigh-quality observations of resolved stars in the Small Magellanic Cloud (SMC) withdetailed stellar population synthesis simulations computed with theTRILEGALcode.The strength of our approach relies on the detailed spatially-resolved star formationhistory of the SMC, derived from the deep near-infrared photometry of the VISTAsurvey of the Magellanic Clouds, as well as on the capability to quickly and accuratelyexplore a wide variety of parameters and effects with theCOLIBRIcode for the TP-AGB evolution. Adopting a well-characterized set of observations – star counts andluminosity functions – we set up a calibration cycle along which we iteratively changea few key parameters of the TP-AGB models until we eventually reach a good fit tothe observations. Our work leads to identify two best-fitting models that mainly differin the efficiencies of the third dredge-up and mass loss in TP-AGB stars with initialmasses larger than about 3 M. On the basis of these calibrated models we providea full characterization of the TP-AGB stellar population in the SMC in terms of stel-lar parameters (initial masses, C/O ratios, carbon excess, mass-loss rates). Extensivetables of isochrones including these improved models are publicly available

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Verification Testing of OLI Systems Mixed Solvent Electrolyte Model for the Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 ) System to High Ionic Strength at 25°C

This technical report summarizes model verification results and summary statistics for 41 evaporite mineral solubility cases evaluated by Savannah River National Laboratory using OLI Systems’ aqueous electrolyte thermodynamic modeling software. The 41 verification cases containing a total of 60 solubility curves comprise mineral solubility data from low to high ionic strength at 25°C for the eight-component system Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 O as reported by Harvie et al. (1984). Thermodynamic calculations were executed using OLI Systems’ Stream Analyzer computation module within the OLI Studio software platform (Ver. 11.0, Rev. 11.0.1.9). The Mixed Solvent Electrolyte (MSE) thermodynamic framework was chosen for this investigation because of its superiority in modeling high ionic-strength inorganic salt solutions and actinide redox chemistry and solubility, both of which are relevant to the geological repository conditions at the Waste Isolation Pilot Plant in Carlsbad, New Mexico. Mineral solubility data in various inorganic salt solutions were digitized and extracted from figures generated by Harvie et al. (1984). For each of the 60 solubility curves, a case-specific chemistry model and input file were generated in OLI Studio using OLI Stream Analyzer and the MSE (H 3 O + ion) public databank provided by OLI Systems. Model simulation results were exported to Microsoft Excel to calculate summary statistics and to generate graphs comparing the OLI model predictions to the solubility data. Summary statistics include residuals (model – data) and concordance (accuracy × precision, where precision is indicated by the Pearson correlation coefficient and accuracy accounts for bias and scale differential). Private databanks were not developed, and activity coefficient model regressions were not performed to improve OLI model fits to the data. Of the 41 model verification plots, 83% have a mean of the percent residuals less than or equal to 25%. Similarly, 75% display a concordance greater than or equal to 0.75. Only seven of the 41 verification plots fail to show good agreement between the model and data. Of these seven, three are relevant to the WIPP repository because they involve the Mg-OH-Cl-SO 4 -CO 3 aqueous system. The remaining four address salt solubilities at the pH extremes (strong acid and strong base). It should be noted that in two of the three Mg-OH-Cl-SO 4 -CO 3 system cases, the regressed Harvie et al. (1984) solubility curve also deviated from the data. Lack of agreement between the OLI model-predicted solubility curves and the data is attributable to one or more of the following: specific solid species are not included in the OLI MSE databank; there is significant variation among the different solubility datasets chosen by Harvie et al. (1984); the OLI MSE model’s thermodynamic parameters were determined using different solubility datasets; and the activity coefficient parameters for certain relevant ion-ion and ion-molecule pairs have not been optimized via data regression. Two recommendations for future work are to (1) evaluate solubility data for the Mg-OH-Cl-SO 4 -CO 3 system at high ionic strength and, if necessary, develop a private OLI MSE database that includes missing species and, where necessary, regressed standard state properties and interaction parameters; (2) perform similar verification testing of the OLI model for actinide solubility data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Glass Property-Composition Models Update for use in Direct Feed High-Level Waste Flowsheet Development

A set of preliminary glass property models and constraints were developed and augmented by models from literature for use in design of direct-feed high-level waste (DFHLW) glasses for flowsheet evaluation, testing, and design of the Tank Waste Treatment and Immobilization Plant (WTP) high-level waste (HLW) Facility. These models and constraints are meant to be used as a place-holder while glass property-composition data gaps are filled and final plant operating models are developed. This report describes the motivation and intended use of the models, the compilation of data, model fitting and selection, methods to apply the models and constraints in glass design and offers example calculations demonstrating their intended use.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Glass Property-Composition Models Update for use in Direct Feed High-Level Waste Flowsheet Development: EWG2.6

A set of preliminary glass property models and constraints were developed and augmented by models from literature for use in design of direct-feed high-level waste (DFHLW) glasses for flowsheet evaluation, testing, and design of the Waste Treatment and Immobilization Plant (WTP) high-level waste (HLW) Facility. These models and constraints are meant to be used as a place-holder while glass property-composition data gaps are filled and final plant operating models are developed. This report describes the motivation and intended use of the models, the compilation of data, model fitting and selection, methods to apply the models and constraints in glass design and offers example calculations demonstrating their intended use.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Multiscale Investigation of Thermal Transport in UO{sub 2} Fuel using Modeling and Simulation

The thermal conductivity of the UO{sub 2} fuel in light water reactors (LWRs) defines how efficiently heat is transported from the fuel to the coolant, and thus directly influences the reactor efficiency. Unfortunately, the same fission events that generate heat also cause radiation damage and fission product formation that decreases the thermal conductivity. This reduction in thermal conductivity reduces the safety of the reactor in addition to its efficiency, because excess heat generated during an accident cannot be transported from the fuel, resulting in high temperatures that can result in melting. Because thermal conductivity plays such an important role in reactor efficiency and safety, many experiments have been conducted to measure the thermal conductivity of UO{sub 2} and how it changes during reactor operation. Experiments on unirradiated fuel have resulted in a large set of data indicating how the bulk thermal conductivity changes as a function of temperature, which was used to develop a semiempirical model. Additional experiments have been conducted to determine how the thermal conductivity of UO{sub 2} changes as a function of burnup, leading to burnup dependent models fitted to the data. While these empirical models perform well within the conditions at which the data was collected, they cannot be extrapolated outside of those conditions. In addition, while burnup is a measure of the amount of fissioning that has occurred, it cannot account for the impact of the operating conditions on the thermal conductivity. While experimental data provides an empirical view on the value of the thermal conductivity in the fuel during reactor operation, a more mechanistic understanding of how temperature and burnup impact the transport of heat through the fuel would be extremely valuable. Such an understanding would allow for a more accurate prediction of fuel performance, but it could also be used to direct modifications to the fuel that would raise the thermal conductivity or reduce the impact of burnup. In this work we summarize recent efforts to use modeling and simulation at the atomistic and mesoscales to obtain a mechanistic understanding of thermal transport in UO{sub 2}. The thermal conductivity of LWR fuel is one of the most critical material parameters impacting the efficiency and safety of the reactor. Thus, a significant effort is being made to develop a mechanistic understanding of the impact of temperature and burnup on it. In this work, we have provided a short summary of modeling and simulation efforts being carried out at the atomistic and mesoscale to understand this critical property. These research efforts are providing a fundamental understanding of the thermal transport in unirradiated UO{sub 2}, as well as the impact of radiation damage and fission products on thermal transport. These efforts have been focused on UO{sub 2}, but they also are laying the framework for conducted similar simulations to investigate new accident tolerant fuel concepts. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Material Testing for Shear-Dominated Ductile Failure

An initial foray into the design of specimens that can be used to provide data about the quasistatic ductile failure of metals when subjected to shear-dominated (low triaxiality) states of stress was undertaken. Four specimen geometries made from two materials with different ductility (Al 7075, lower ductility and steel A286, higher ductility) were considered as candidates. Based on results from analysis and experimentation, it seems that two show promise for further consideration. Whereas preliminary results indicate that the Johnson-Cook model fit the failure data for Al 7075 well, it did not fit the data for steel A286. Further work is needed to consolidate the results and evaluate other failure models that may fit the steel data better, as well as to extend the results of this work to the dynamic loading regime.

36 MATERIALS SCIENCE↗
DOE OSTI2015

What Does The PAMELA Antiproton Spectrum Tell Us About Dark Matter?

Measurements of the cosmic ray antiproton spectrum can be used to search for contributions from annihilating dark matter and to constrain the dark matter annihilation cross section. Depending on the assumptions made regarding cosmic ray propagation in the Galaxy, such constraints can be quite stringent. We revisit this topic, utilizing a set of propagation models fit to the cosmic ray boron, carbon, oxygen and beryllium data. We derive upper limits on the dark matter annihilation cross section and find that when the cosmic ray propagation parameters are treated as nuisance parameters (as we argue is appropriate), the resulting limits are significantly less stringent than have been previously reported. We also note (as have several previous groups) that simple GALPROP-like diffusion-reacceleration models predict a spectrum of cosmic ray antiprotons that is in good agreement with PAMELA's observations above ~ 5 GeV, but that significantly underpredict the flux at lower energies. Although the complexity of modeling cosmic ray propagation at GeV-scale energies makes it difficult to determine the origin of this discrepancy, we consider the possibility that the excess antiprotons are the result of annihilating dark matter. Suggestively, we find that this excess is best fit for m(DM) ~ 35 GeV and σ v ~ 10(−)(26) cm(3)/s (to bbar b), in good agreement with the mass and cross section previously shown to be required to generate the gamma-ray excess observed from the Galactic Center.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Soil Dust Aerosols and Wind as Predictors of Seasonal Meningitis Incidence in Niger

Epidemics of meningococcal meningitis are concentrated in sub-Saharan Africa during the dry season, a period when the region is affected by the Harmattan, a dry and dusty northeasterly trade wind blowing from the Sahara into the Gulf of Guinea. We examined the potential of climate-based statistical forecasting models to predict seasonal incidence of meningitis in Niger at both the national and district levels. We used time series of meningitis incidence from 1986 through 2006 for 38 districts in Niger. We tested models based on data that would be readily available in an operational framework, such as climate and dust, population, and the incidence of early cases before the onset of the meningitis season in January–May. Incidence was used as a proxy for immunological state, susceptibility, and carriage in the population. We compared a range of negative binomial generalized linear models fitted to the meningitis data. At the national level, a model using early incidence in December and averaged November–December zonal wind provided the best fit (pseudo-R2 = 0.57), with zonal wind having the greatest impact. A model with surface dust concentration as a predictive variable performed indistinguishably well. At the district level, the best spatiotemporal model included zonal wind, dust concentration, early incidence in December, and population density (pseudo-R2 = 0.41). We showed that wind and dust information and incidence in the early dry season predict part of the year-to-year variability of the seasonal incidence of meningitis at both national and district levels in Niger. Models of this form could provide an early-season alert that wind, dust, and other conditions are potentially conducive to an epidemic.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Hydrothermal but Not Mechanical Pretreatment of Wastewater Algae Enhanced Anaerobic Digestion Energy Balance due to Improved Biomass Disintegration and Methane Production Kinetics

This study used pilot-scale high-rate algae ponds to assess algal–bacteria biomass productivity and wastewater nutrient removal as well as the impact of mechanical and hydrothermal pretreatments on biomass disintegration, methane production kinetics, and anaerobic digestion (AD) energy balance. Mechanical pretreatment had a minor effect on biomass disintegration and methane production. By contrast, hydrothermal pretreatment significantly reduced particle size and increased the solubilized organic matter content by 3.5 times. The methane yield and production rate increased by 20–55% and 20–85%, respectively, with the highest values achieved after pretreatment at 121 °C for 60 min. While the 1st-order and pseudo-1st-order reaction equation models fitted methane production from untreated biomass best (R2 > 0.993), the modified Gompertz sigmoidal-type model provided a superior fit for hydrothermally pretreated algae (R2 ≥ 0.99). The AD energy balance revealed that hydrothermal pretreatment improved the total energy output by 25–40%, with the highest values for volume-specific and mass-specific total energy outputs reaching 0.23 kW per digester m3 and 2.3 MW per ton of biomass volatile solids. Additionally, net energy recovery (energy output per biomass HHV) increased from 20% for untreated algae to 32–34% for hydrothermally pretreated algae, resulting in net energy ratio and net energy efficiency of 2.14 and 68%, respectively.

09 BIOMASS FUELS↗
DOE OSTI2015

USING MULTIPLE-VIEWPOINT OBSERVATIONS TO DETERMINE THE INTERACTION OF THREE CORONAL MASS EJECTIONS OBSERVED ON 2012 MARCH 5

We examine the interaction of three coronal mass ejections (CMEs) that took place on 2012 March 5 at heights less than 20 R{sub ⊙} in the corona. We used a forward fitting model to reconstruct the three-dimensional trajectories and kinematics of the CMEs and determine their interaction in the observations from three viewpoints: Solar and Heliospheric Observatory (SOHO), STEREO-A, and STEREO-B. The first CME (CME-1), a slow-rising eruption near disk center, is already in progress at 02:45 UT when the second CME (CME-2) erupts from AR 11429 on the east limb. These two CMEs are present in the corona not interacting when a third CME (CME-3) erupts from AR 11429 at 03:34 UT. CME-3 has a constant velocity of 1456[±31] km s{sup −1} and drives a shock that is observed as a halo from all viewpoints. We find that the shock driven by CME-3 passed through CME-1 with no observable change in the geometry, trajectory, or velocity of CME-1. However, the elevated temperatures detected in situ when CME-1 reached Earth indicate that the plasma inside CME-1 may have been heated by the passage of the shock. CME-2 is accelerated by CME-3 to more than twice its initial velocity and remains a separate structure ahead of the CME-3 front. CME-2 is deflected 24° northward by CME-3 for a total deflection of 40° from its source region. These results suggest that the collision of CME-2 and CME-3 is superelastic. This work demonstrates the capability and utility of fitting forward models to complex and interacting CMEs observed in the corona from multiple viewpoints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A Nonempirical Relative Permeability Model for Hydrate-Bearing Sediments

There are currently two types of relative permeability models that are used to model gas production from hydrate-bearing sediments: fully empirical parameter-fitting models [such as the University of Tokyo model (Masuda et al. 1997) and the Brooks and Corey model (Brooks and Corey 1964)] and partially empirical models [such as the Kozeny and Carman model (Wyllie and Gardner 1958) and capillary-tube-based models that assume only a single phase]. This study proposes an analytical model to estimate relative permeability of gas and water in a hydrate-bearing porous medium without curve fitting or use of any empirical parameters. The model is derived by conserving the momentum balance with the steady-state form of the Navier-Stokes equation for gas/water flow in a hydrate-bearing porous medium. The model is validated against a number of laboratory studies and is shown to perform better than most empirical models over a full range of experimental data. The proposed model is an analytical function of rock properties (average pore size and shape, porosity, irreducible water saturation, and saturation of hydrate), fluid properties (gas/water saturations and viscosities), and the hydrate-growth pattern [pore filling (PF), wall coating (WC), and a combination of PF and WC]. Here, the benefits of the proposed model include sensitivity analysis of relevant physical parameters on relative permeability and estimation of rock parameters (such as porosity, pore size, and residual water saturation) using inverse modeling. The model can also be used to estimate two-phase permeability in a permeable medium without hydrates.

58 GEOSCIENCES↗
DOE OSTI2020

High-contrast Thermal Infrared Spectroscopy with ALES: The 3–4 μm Spectrum of κ Andromedae b

We present the first L-band (2.8–4.1 μm) spectroscopy of κ Andromedae b, a ~20 M Jup companion orbiting at 1" projected separation from its B9-type stellar host. We combine our Large Binocular Telescope (LBT) Arizona Lenslets for Exoplanet Spectroscopy (ALES) integral field spectrograph data with measurements from other instruments to analyze the atmosphere and physical characteristics of κ And b. We report a discrepancy of ~20% (2σ) in the L' flux of κ And b when comparing to previously published values. We add an additional L' constraint using an unpublished imaging data set collected in 2013 using the LBT Interferometer/LMIRCam, the instrument in which the ALES module has been built. The LMIRCam measurement is consistent with the ALES measurement, both suggesting a fainter L-band scaling than previous studies. The data, assuming the flux scaling measured by ALES and LMIRCam imaging, are well fit by an L3-type brown dwarf. Atmospheric model fits to measurements spanning 0.9–4.8 μm reveal some tension with the predictions of evolutionary models, but the proper choice of cloud parameters can provide some relief. In particular, models with clouds extending to very low pressures composed of grains ≤1 μm appear to be necessary. If the brighter L' photometry is accurate, there is a hint that subsolar metallicity may be required.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

CONSTRAINT-INDEPENDENT CONSTANT CTOA DETERMINATION FOR DUCTILE STABLE CRACK GROWTH

Crack tip opening angle (CTOA) has been used as a reliable fracture toughness parameter for decades to characterize stable ductile crack growth for thin-walled aerospace structures in the low-constraint conditions. Recently, the CTOA parameter was also applied to the pipeline industry, and a CTOA test standard ASTM E3039 was thus developed for testing a critical constant CTOA. Research showed that the constant CTOA can reasonably describe fracture toughness required to arrest a dynamic crack propagation for a modern gas pipeline. However, the CTOA fracture criterion requires constraint-independent CTOA toughness against stable ductile crack growth. ASTM E3039 recommends a drop weight tearing test (DWTT) specimen for CTOA testing. Since a shallow crack is used, DWTT measured CTOA may depend on constraint level at the crack tip. To understand if it is the case, this paper evaluates the critical CTOA for a set of fracture toughness tests on single edge notched bend (SENB) specimens with shallow and deep cracks based on four CTOA estimation models. In which, the Ln(P)-LLD linear fit model is similar to that used by ASTM E3039 in the CTOA calculation. Fracture test data for X80 pipeline steel and HY80 structural steel are considered in the CTOA evaluation. The results show that the four CTOA models can determine a crack size-independent constant CTOA over stable ductile crack growth for the SENB specimens. As a result, CTOA determined by ASTM E3039 is constraintindependent and transferable to use for an actual crack propagating in a gas pipeline.

Zhu, Xian-Kui↗
DOE OSTI2026

Glass Property-Composition Models Update for use in Direct Feed High-Level Waste Flowsheet Development: EWG3.0

A set of preliminary glass property models and constraints were developed and augmented by models from literature for use in design of Direct Feed High-Level Waste glasses for flowsheet evaluation, testing, and design of the High-Level Waste Facility at the Hanford Waste Treatment and Immobilization Plant. These models and constraints are meant to be used as a placeholder while glass property-composition data gaps are filled and final plant operating models are developed. This report describes the motivation and intended use of the models, the compilation of data, model fitting and selection, and methods to apply the models and constraints in glass design, and offers example calculations demonstrating their intended use.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Dark Energy Survey Year 6 Results: Point-Spread Function Modeling

We present the point-spread function (PSF) modeling for weak lensing shear measurement using the full six years of the Dark Energy Survey (DES Y6) data. We review the PSF estimation procedure using the PIFF (PSFs In the Full FOV) software package and describe the key improvements made to PIFF and modeling diagnostics since the DES year three (Y3) analysis: (i) use of external Gaia and infrared photometry catalogs to ensure higher purity of the stellar sample used for model fitting, (ii) addition of color-dependent PSF modeling, the first for any weak lensing analysis, and (iii) inclusion of model diagnostics inspecting fourth-order moments, which can bias weak lensing measurements to a similar degree as second-order modeling errors. Through a comprehensive set of diagnostic tests, we demonstrate the improved accuracy of the Y6 models evident in significantly smaller systematic errors than those of the Y3 analysis, in which all g band data were excluded due to insufficiently accurate PSF models. For the Y6 weak lensing analysis, we include g band photometry data in addition to the riz bands, providing a fourth band for photometric redshift estimation. Looking forward to the next generation of wide-field surveys, we describe several ongoing improvements to PIFF, which will be the default PSF modeling software for weak lensing analyses for the Vera C. Rubin Observatory’s Legacy Survey of Space and Time.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Determination of Constraint-Independent Crack Tip Opening Angle for Stable Crack Growth in High-Strength Ductile Steels

The crack tip opening angle (CTOA) is one of fracture toughness parameters that has been used for decades in describing large stable crack growth in thin-walled aerospace structures under the low-constraint conditions. Recently, the pipeline industry has developed a growing interest in using the CTOA parameter to serve as the minimum required fracture toughness to arrest dynamic crack propagation in modern gas transmission pipelines made of high-strength ductile steel. To meet this industrial need, the CTOA test standard ASTM E3039 was therefore developed for measuring the constant critical CTOA. ASTM E3039 recommends a drop weight tearing test (DWTT) specimen with a shallow crack for standard CTOA testing, but its CTOA may depend on the low constraint condition of the DWTT specimen at the crack tip. Verifying the constraint independence of the DWTT-measured CTOA thus becomes indispensable for applying CTOA toughness to the running fracture control in the pipeline design. For this purpose, the present paper evaluates critical CTOA values in a set of fracture toughness tests on single-edge notched bend (SENB) specimens with shallow and deep cracks, based on four CTOA estimation models. Among these, the Ln(P)-LLD linear fit model is similar to that recommended by ASTM E3039 for CTOA calculation. Fracture test data for X80 pipeline steel and HY80 structural steel were considered in the CTOA evaluation. The results showed that the four CTOA models were able to determine a constraint independent CTOA value for stable crack growth in the SENB specimens. As a result, a single, reliable, constant CTOA value could be determined regardless of the specimen geometry or the crack-tip constraint conditions. Therefore, the CTOA measured using ASTM E3039 is constraint-independent and transferable to use in cases of actual cracks propagating in gas transmission pipelines.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First Principle based Thermal Conductivity Modeling of Metal Alloys with Applications on Uranium Alloys

Thermal conductivity is an important materials property related to heat transport, which is essential to many applications, ranging from thermoelectrics to nuclear reactor materials. High- quality thermal conductivity data is critical to these materials and their associated technologies, including the nuclear fuel materials like traditional oxide fuels and metallic uranium (U) fuels, e.g. U-Zr and U-Mo alloys. And thermal conductivity modeling is widely used to interpolate or extrapolate experimental data, to obtain high-quality thermal conductivity data over wide temperature and composition range, and to understand the impacts of different factors including defects and microstructures. However, a general thermal conductivity model for metal alloys which can work regrading different phase components is still missing. Also, for U alloys, a thermal conductivity model working with different phases is needed. Therefore, in this work, we developed thermal conductivity models for metal alloys, based on ab-initio calculations, semi-classical physics rules, and limited experimental data. The goals of these models are to help obtain high- quality thermal conductivity data within a little experimental input as possible, have models that are extendable to varying microstructures, including different types of irradiation effects, and provide mechanistic understanding of heat transfer in the modeled alloys. In this work, our model solves several challenges in the development. The DFT-BTE approach is applied to decrease the reliance on experimental data and make the model extendable to composition changes and defects. A practical and efficient way to combine the DFT inputs with physics rules is pointed out in this work too. A staged approach, which starts from simple cases of elemental metals, then extends to solid solutions, different compound phases, and multi-phase mixtures, is presented to work with the metal alloys in different phase components. Our models are demonstrated respectively on aU for elemental metal model, on U-Zr and U-Mo alloys in aU temperature range for multi-phase mixture model, on high-temperature U-Zr, U-Nb, and U-Mo alloys in the body-centered cubic phase for concentrated solid solution model, and on irradiated U-Mo alloys for irradiated metal alloy model. All models show great agreement with experimental data. In these demonstrations, our model shows its advantages compared to previous empirical fitting model. Our model requires fewer experimental data, due to the inputs from DFT. The quantitative insights into the different physical factors are provided in our model, as it incorporates the electron and phonon scattering mechanisms. Our model also can be extended to incorporate the contributions of point defects, grain boundaries, and noble gas bubbles, to integrate their effects on heat transfer. This model can serve as both a foundation for understanding the more complex thermal conductivity of realistic U alloy fuels and a useful tool to guide further modeling of thermal conductivity to aid materials and device design.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗