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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating the corrosion mechanism of commercial Ni-based superalloys in UCl3 containing-chloride molten salt systems

Elucidating the role of UCl3 in the corrosion mechanism of Ni-based superalloys exposed to chloride molten salts Trishelle Copeland-Johnson1, Michael Woods1, Ruchi Gakhar1, Daniel J. Murray1, Guoping Cao1, Lingfeng He1 1Idaho National Laboratory, Idaho Falls, ID, United States The United States Department of Energy (DOE) aims to diversify the domestic energy portfolio towards more sustainable options, including implementation of molten salt reactor (MSR) technology. Chloride molten salts have been investigated as an appropriate MSR coolant and fuel because their relatively inexpensive, abundant, and exhibit favorable thermophysical properties. However, the corrosivity of chloride molten salts have not been extensively studied, especially with the inclusion of actinide products, such as UCl3. Accordingly, the development of nuclear structural materials with excellent corrosion performance is critical to the successful implementation of MSRs, particularly from a mechanistic perspective. In this investigation, we attempt to elucidate the interfacial corrosion mechanism between Ni-based structural materials, such as Inconel 617, and UCl3-containing salt systems through a multi-modal advanced characterization approach, including electron microscopy techniques. The findings from this investigation will expand the knowledgebase of chloride molten salt corrosion of MSR structural materials for strategic property-to-performance design.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO 4 from first principles

It is reported that the self-forming CrTaO 4 oxide scale can protect refractory high-entropy alloys from oxidation, superior to Cr 2 O 3 . In this paper, the phase stability, mechanical, and thermal properties of three polymorphous phases of CrTaO 4 are systematically investigated from first-principles density functional theory calculations. The mechanical properties predicted using the strain–energy methods indicated that all three phases are mechanically stable. The temperature dependence of elastic constants and polycrystalline moduli of three phases demonstrated the thermal softening as temperature increase. The Helmholtz-free energies as a function of volume and temperature are derived from phonon dispersions within the quasi-harmonic approximation at six strained volumes. The calculated apparent bulk coefficients of thermal expansion of these three phases are evaluated, the highest value approximately 13.4× 10 –6 K –1 within a temperature range of 500–2000 K for the rutile I4 1 md phase. The lattice thermal conductivity calculated by the Debye–Callaway model suggested that the rutile type I4 1 md phase has the lowest value of approximately 2.1 W/m/K at 1800 K. The other two phases, C2/m and P2/c, exhibit higher values due to relatively lower Grüneisen parameters and larger phonon velocities. The melting point of CrTaO 4 is predicted to be between 1975 and 2449 K using ab initio molecular dynamics simulations. Finally, this work provides a comprehensive theoretical understanding of the thermodynamic, mechanical, and thermal properties for the new material CrTaO 4 and serves as an example of a viable computational design strategy for improved oxidation resistance of refractory alloys at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Burnable absorbers in nuclear reactors – A review

Burnable absorbers can benefit nuclear reactors of virtually any design by providing reactivity control for extended fuel cycles, tritium production, burning of long-lived radionuclides, and reactor safety. When selecting the ideal burnable absorber type and its design, one must consider the resulting impact on the reactor’s fuel cycle design and cost, reactivity, thermal hydraulics, manufacturing, and radiation response. These selection criteria, as well as neutronic and thermophysical material property requirements, may be vastly different depending on whether the burnable absorber is intended for use in a commercial water-cooled reactor, a research reactor, or a next-generation advanced reactor system. A recent integration, synthesis, description of past and present technologies, and identification of existing gaps and areas of future research is lacking on these important topics. Here, this paper includes a fundamental description of the use of burnable absorbers and their impacts on reactivity, absorber depletion, self-shielding, basic thermophysical properties, and the use of burnable absorbers in next-generation nuclear applications..

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Yttrium Hydride Post Irradiation Examination Plan

The overarching goal of the Department of Energy Office of Nuclear Energy (DOE-NE) microreactor program is to develop technologies for the deployment of civilian microreactors by stakeholders1. Microreactors are expressed as advanced transportable nuclear reactors operating at low power (<20MWth) but high temperatures (>600°C), as well as plug-and-play and inherently safe designs. One prerequisite of a microreactor is the compactness, so that a truck can transport the reactor under safe conditions with the current road infrastructure1,2. The compactness of these reactors likely can be attainable by use of solid components for the essentials of the nuclear core, such as fuel, core heat removal components, reflectors, and moderators. Among these essentials, where fuel enrichment must remain < 20% to meet High Assay Low Enrichment Uranium criteria (HALEU), the largest contribution to the compactness is offered by use of solid moderators which benefit from light atomic weight elements, such as hydrogen, carbon, and beryllium2. Among these, hydrogen-bearing materials, such as metal hydrides, are superior to other options from the lowest critical mass standpoint. Noting that, factors other than critical mass should be considered for a specific reactor design. Yttrium- or zirconium-based metal hydrides have been down-selected due to their neutronic performance. In addition to the neutronic perspective, maintaining hydrogen within the metal hydride is important at the high operating temperatures proposed by advanced reactors. Yttrium hydride (YHx) is, therefore, a proposed moderator material that offers better hydrogen retention at higher operating temperatures than zirconium hydrides due to higher retention and thermal stability of hydrogen in the metal3. The irradiated materials properties of metal hydrides, in this case YHx, must be assessed for the qualification of these moderators. Material testing and inspection processes must illustrate that the effects of dimensional and property changes on thermophysical and mechanical properties do not cause any significant changes on the microreactor safety, and the moderating power is maintained within design limits. Thus, the effect of irradiation on the thermophysical and mechanical properties must be determined. This post-irradiation examination (PIE) plan specifically aims to determine these properties for YHx following Advanced Test Reactor (ATR) irradiation.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

PLN-6268 Yttrium Hydride Post Irradiation Examination Plan

The overarching goal of the Department of Energy Office of Nuclear Energy (DOE-NE) microreactor program is to develop technologies for the deployment of civilian microreactors by stakeholders1. Microreactors are expressed as advanced transportable nuclear reactors operating at low power (<20MWth) but high temperatures (>600°C), as well as plug-and-play and inherently safe designs. One prerequisite of a microreactor is the compactness, so that a truck can transport the reactor under safe conditions with the current road infrastructure1,2. The compactness of these reactors likely can be attainable by use of solid components for the essentials of the nuclear core, such as fuel, core heat removal components, reflectors, and moderators. Among these essentials, where fuel enrichment must remain < 20% to meet High Assay Low Enrichment Uranium criteria (HALEU), the largest contribution to the compactness is offered by use of solid moderators which benefit from light atomic weight elements, such as hydrogen, carbon, and beryllium2. Among these, hydrogen-bearing materials, such as metal hydrides, are superior to other options from the lowest critical mass standpoint. Noting that, factors other than critical mass should be considered for a specific reactor design. Yttrium- or zirconium-based metal hydrides have been down-selected due to their neutronic performance. In addition to the neutronic perspective, maintaining hydrogen within the metal hydride is important at the high operating temperatures proposed by advanced reactors. Yttrium hydride (YHx) is, therefore, a proposed moderator material that offers better hydrogen retention at higher operating temperatures than zirconium hydrides due to higher retention and thermal stability of hydrogen in the metal3. The irradiated materials properties of metal hydrides, in this case YHx, must be assessed for the qualification of these moderators. Material testing and inspection processes must illustrate that the effects of dimensional and property changes on thermophysical and mechanical properties do not cause any significant changes on the microreactor safety, and the moderating power is maintained within design limits. Thus, the effect of irradiation on the thermophysical and mechanical properties must be determined. This post-irradiation examination (PIE) plan specifically aims to determine these properties for YHx following Advanced Test Reactor (ATR) irradiation.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Assessing the Accuracy of Property Model Predictions for Cost Optimization of Desalination Technologies

Accurate modeling of seawater thermophysical and thermodynamic properties is critical for optimizing desalination processes. This study compares three seawater property models, a Reaktoro multicomponent model, the thermophysical seawater properties library from the Massachusetts Institute of Technology, and a simplified sodium chloride model, in the context of levelized cost of water (LCOW) minimization for reverse osmosis (RO) and mechanical vapor compression systems. Process simulations and cost optimizations reveal that although all three models yield comparable LCOW and specific energy consumption (SEC) estimates under baseline conditions, deviations among their predictions increase with salinity. Relative differences in LCOW and SEC reach up to 6% and 8%, respectively. RO results show greater variability due to differences in osmotic pressure predictions, which affect pressure constraints at high recoveries. Computational performance varies substantially; specifically, Reaktoro simulations are up to 28 times slower than empirical models due to their detailed equilibrium calculations. These results suggest that empirical models offer acceptable accuracy for routine desalination process design, while Reaktoro provides advantages in scenarios requiring detailed speciation, such as scaling or pH adjustment studies. These findings underscore the importance of selecting appropriate property models based on the modeling objective of desalination applications and motivate future work integrating thermodynamic rigor with empirical efficiency.

Physical and chemical properties↗
DOE OSTI2023

Property Measurements of NaCl-UCl 3 and LiF-NaF-KF Molten Salts Doped with Surrogate Fission Products

Knowing thermophysical and thermochemical property values of salts over the expected range of operating temperatures is essential to modeling and simulation efforts that support the commercialization of molten salt reactor (MSR) technologies. Salt properties being measured at Argonne include thermal transitions, phase behavior, heat capacity, density, surface tension, volumetric thermal expansion, thermal diffusivity, thermal conductivity, and viscosity. The properties of several salts of interest including NaCl-UCl 3 and LiF-NaF-KF (FLiNaK) have been measured at Argonne and reported previously. These property measurements are suitable for use in evaluating reactor performance during startup and the early operating life of the reactor. The physical and chemical behavior of the fuel salt is altered by the buildup of fission products and the resulting changes in heat transfer and other properties must be understood by reactor developers. This report summarizes melting behavior, heat capacity, and thermal diffusivity values that were measured for mixtures of FLiNaK and NaCl-UCl 3 salts that have been doped with surrogate fission products. Additional heat capacity measurements were also performed on a separate mixture of FLiNaK without dopants. Measured properties are suitable for incorporation into the Molten Salt Thermal Properties Database–Thermochemical (MSTDB–TC) and the Molten Salt Thermal Properties Database–Thermophysical (MSTDB–TP) to support the development of MSRs. Salts were prepared by doping eutectic mixtures of NaCl-UCl 3 and FLiNaK with surrogate fission products. These salts were prepared for use in salt spill experiments being performed at Argonne and were subsequently used for thermal property measurements. Thermal transitions and heat capacities were measured by using differential scanning calorimetry (DSC) and thermal diffusivity was measured by using laser flash analysis (LFA) at temperatures spanning the typical MSR operating range. The measured property values of the doped salts were compared to measured property values of salts without fission products to quantify the effects of the doped fission products.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

U-rich U-Mo Solidus, Liquidus, Enthalpy, and Thermal Diffusivity

Several material properties have been studied as a function of composition as part of the USHPRR effort to use U-10Mo for LEU monolithic fuel foils, with special attention to areas where simulation outcomes can be improved. The liquidus and solidus phase boundaries are important for engineering design of processing parameters and for predicting the degree of microsegregation within initial castings. The numerous phase diagram constructions available in the literature differ significantly in their solid/liquid boundary definitions, therefore, an experimental strategy was employed in order to resolve some of the discord. That strategy focuses not on proving any singular point, but instead to provide data with highly characterized uncertainty. The data presented here is the most consistent with the U-rich liquidus and solidus boundaries provided by H. Okamoto (2012), Berche et al. (2011), and Mardon et al. (1959). The recently suggested change in the peritectic reaction temperature (to 1302 K) suggested by Berchè and adopted by Okamoto is also supported, but with lower confidence. The enthalpy of fusion is a basic characteristic of the solidification reaction property for which is required for both research-oriented predictions of behavior and development of applied design strategies for casting engineering. It has been determined that an admixture model for the heat of fusion between U BCC and Mo BCC is a reasonable assumption within the composition region of interest, though limitations of the measurement accuracy impacts the ability to support any trends more detailed than this baseline behavior. A limited number of thermal diffusivity measurements were also performed into the gamma region to provide additional information for solidification modeling and simulations as well as a check on the component properties of thermal conductivity, density, and heat capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermodynamic investigation of the NaCl-KCl salt system from 25 to 950 °C

NaCl-KCl molten salt system has been proposed as a primary component of several promising heat transfer eutectics and fuel host for Generation IV molten salt reactors (MSR). In this work, several key thermodynamic parameters, including high temperature enthalpies, isobaric heat capacities (C p ) and molar enthalpies of mixing (ΔH mix ), of the NaCl -KCl system (NaCl, 75mol% NaCl – 25mol% KCl, 51mol% NaCl – 49mol% KCl, 25mol% NaCl – 75mol% KCl, and KCl) were measured by high temperature drop calorimetry (HTDC) utilizing laser sealed nickel and aluminum crucibles. Salts were checked for phase purity by X-ray diffraction (XRD), and water content by Karl Fischer coulometric titrimetry and thermogravimetric analysis (TGA). Thermo-mechanical analysis (TMA) utilizing custom-built boron nitride (BN) crucibles was employed to determine temperatures of phase transitions (solid $\rightarrow$ liquid) for the salts and plotted against the pseudobinary phase diagram for the NaCl-KCl system. Small deviations (3-10 %) were found among C p values obtained from HTDC, differential scanning calorimetry (DSC), and NIST, comparable to the average uncertainty based on two standard deviations of measured data that are ~6% for DSC and ~3% for HTDC. Additionally, the measured enthalpies and C p values of mixed NaCl-KCl salts (e.g., 51mol% NaCl – 49mol% KCl eutectic) were shown to behave as statistical mixtures of its pure endmembers, consistent with ΔH mix = ~ 0 kJ/mol at 800 °C, and a regular interaction parameter of Ω = 1.20 ± 0.76 kJ/mol. In conclusion, this study represents a step towards improved accuracy and precision in determinations of thermodynamic parameters of molten salts by using DSC, TMA, and HTDC, in completion of the Molten Salt Thermal Properties Database (MSTDB).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The dynamic evolution of swelling in nickel concentrated solid solution alloys through in situ property monitoring

Defects and microstructural features spanning the atomic level to the microscale play deterministic roles in the expressed properties of materials. Yet studies of material evolution in response to environmental stimuli most often correlate resulting performance with one dominant microstructural feature only. In this work, the dynamic evolution of swelling in a series of Ni-based concentrated solid solution alloys under high-temperature irradiation exposure is observed using continuous, in situ measurements of thermoelastic properties in bulk specimens. Unlike traditional evaluation techniques which account only for volumetric porosity identified using electron microscopy, direct property evaluation provides an integrated response across all defect length scales. In particular, the evolution in elastic properties during swelling is found to depend significantly on the entire size spectrum of defects, from the nano- to meso-scales, some of which are not resolvable in imaging. Observed changes in thermal transport properties depend sensitively on the partitioning of electronic and lattice thermal conductivity. This emerging class of in situ experiments, which directly measure integrated performance in relevant conditions, provides unique insight into material dynamics otherwise unavailable using traditional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of High-Temperature Emissivity Measurement Capabilities for Molten Salts at PNNL

In this study, an emissivity measurement system for a liquid molten salt was developed on the bases on the Stefan Boltzmann Law. A prototype device operating in ambient atmosphere was constructed an initial result compared well with available literature. The diffuse emissivity of NaCl-KCl system (NaCl, 51mol% NaCl – 49mol% KCl and KCl) was measured from 550 to 850 °C at a wavelength of 1.3 µm. The system appears to be relatively invariant with composition but a clear trend of decreasing emissivity values from ~0.9 at 550 °C to 0.75 at 850 °C was observed. A schematic for an enclosed system for inert atmosphere and actinide salts was drafted. Several of the components for fabrication of this device, improved laser system, furnace, nickel for capsule construction, have been purchased and are ready for assembly. The new laser system will have an improved measurement range of 275-1000 °C. The clam shell furnace has a maximum temperature of 1200 °C and will support the hermetically sealed inert encapsulation vessels. Nickel plate and tubing will create a relatively corrosion resistance capsule for testing that can withstand temperature up to 1000 °C. Emissivity measurements are important for a larger effort to understand radiative heat transfer within molten salts at elevated temperatures (600-1000 °C). Literature review of optical salt properties and radiative heat transfer models indicated that systems within elevated temperature regimes could see upwards of 20% or more of their total heat transferred through photonic mechanisms. Ultimately, future work will measure the total thermal conductivity and break down the molecular and radiative portions. Thermal conductivity, along with other thermal properties of molten salts, both coolant and fuel, are fundamental to modeling and simulations that support MSR design. The results presented here and ongoing work at PNNL will be useful in selecting optimal salt compositions, designing reactor systems, and optimizing heat transfer within a MSR power plant.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Effect of Thermal Expansion Coefficient, Viscosity and Melting Range in Simulation of PCM Embedded Heat Exchangers With and Without Fins

Phase change material heat exchangers (PCMHX) have an important role in integrating renewable energy systems. PCMHX can offer high storage density at various temperatures of interest and can be used for grid load shifting purposes. Numerical models enable engineers to estimate PCMHX performance for different design parameters and operating conditions. Modeling phase change phenomena is challenging due to the complex time-dependent nature of the process. The accuracy of models is highly sensitive to PCM thermo-physical properties. Thermal expansion coefficient (β), viscosity (μ) and melting temperature range (MR) of a PCM are important properties, especially when natural convection is not negligible. In PCMHX modeling, using less than accurate values for these properties can have significant impact on the simulation outcomes. These properties and discussions thereof are not readily available in the literature. This paper presents a brief review of the literature and a numerical study investigating the model sensitivity to the above-mentioned properties for PCMHX with and without fins. CFD is used to evaluate the charging (melting) phenomena. The study quantifies the impact of uncertainty in these properties on the melting rate and temperature profile. Constant wall temperature was considered as heat source with no heat loss to ambient. Here, the results show that β and μ has significant effect on the melting rate and evolution of the melting front. For a non-finned domain when comparing results for different published values of β and μ, the deviation in melting time can be up to 12.9% and 57.6% respectively. For high wall temperatures, change in melting range did not impact melting time. But when the wall temperature is reduced, up to 9.8% deviation in melting time is observed.

CFD↗
DOE OSTI2024

Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

To enhance the protection of Ni-based superalloys in gas turbine engines’ high-temperature environments, it’s crucial to develop advanced thermal/environmental barrier coating (T/EBC) materials with a balanced combination of thermal and mechanical properties. This optimization is essential to safeguard against chemical and thermal challenges. Here, in this study, we harness the power of density functional theory (DFT) in conjunction with combinatorial chemistry methodologies to engineer high-performance high-entropy rare earth disilicates of the RE 3 Al 5 O 12 family (where RE denotes Y, Gd, Er, and Yb). These materials are meticulously designed to exhibit superior phase stability, a targeted coefficient of thermal expansion (CTE), low lattice thermal conductivity, and robust mechanical properties. The determination of CTE values is accomplished through phonon calculations at various volume settings within the quasi-harmonic approximation, while lattice thermal conductivities are rigorously assessed employing the Debye-Callaway model, accounting for three distinct phonon processes. Our findings highlight the remarkable attributes of the solid solution (Y 1/4 Gd 1/4 Er 1/4 Yb 1/4 ) 3 Al 5 O 12 , which displays a reduction in lattice thermal conductivity compared to its individual constituents while maintaining a favorable range of CTE values. The novel T/EBC material, distinguished by their multifaceted functionalities, are poised to use in substantial enhancements in the performance of engines.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Round Robin Measurements of Molten Salt Properties for LiF-NaF-KF (FLiNaK) and NaCl-KCl Mixtures

The development, operation, and regulation of nuclear reactors that utilize molten salts as fuel or as heat transfer media require knowledge of the thermal properties of the salt systems and quantification of the corresponding uncertainties. Knowledge of molten salt properties is also necessary for applications in material synthesis, processing, separations, solar thermal power generation, and energy storage. A round robin was conducted with national laboratory and university participants from twenty-one laboratories in five countries to compare property measurements, to better understand uncertainties, and to identify possible best practices. Two salt mixtures, each from a common batch, were distributed to participants for evaluation: equimolar NaCl-KCl and 45.0LiF-13.7NaF-41.3KF mol % (FLiNaK). Measurements were performed to determine the major constituent composition, oxygen content, density, thermal expansivity, melting point, and thermal conductivity. Error analysis was performed on each measurement for uncertainty quantification for each type of property that was explored. Finally, the resulting discussion of the methodologies used in this work is meant to lay the groundwork for the development of standard methods and reference materials for future high-temperature property measurements on halide melts.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗