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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 325 records · Page 18

In situ study on medium-range order evolution during the polyamorphous phase transition in a Pd-Ni-P nanostructured glass

Engineering multiscale structural hierarchies in glassy alloys enable a broad spectrum of potential applications. Metallic glasses were born in hierarchical structures from atomic-to-nanometer scales. However, the frozen-in structures in traditional metallic glasses prepared by rapid quenching techniques are challenging to tailor. Here, we show that a Pd 40 Ni 40 P 20 bulk nanostructured glass of polyamorphous interfacial structures was prepared by inert-gas condensation with a laser evaporation source, and its multiscale structures could be engineered. In-situ scattering experiment results reveal polyamorphous phase transitions occurred in the interfacial regions, which are accompanied by the evolution of medium-range order and the nanoscale heterogeneous structures during the condensation process of glassy nanoparticles under high pressure and the following heating process. Moreover, changes in the cluster connectivity resulting from repacking of the local ordering induced by pressure and temperature could be observed. The thermophysical and mechanical properties, including boson peaks, hardness, and elasticity modulus, could be changed as a function of heat-treatment parameters. In conclusion, our findings would shed light on the synthesis of bulk nanostructured glassy alloys with tailorable thermodynamic and dynamical behavior as well as mechanical properties based on the understanding of metastability for polyamorphous interfacial phases.

36 MATERIALS SCIENCE↗

Optimizing aluminum oxide passivation layers—Laser-induced plasmas for layer formation, real-time diagnostics, and layer evaluation

Molten salts have beneficial thermophysical and electrolytic properties, but the aggressive nature of molten salts requires corrosion mitigation strategies, such as structural material surface treatment. In this study, a laser-induced breakdown spectroscopy (LIBS) system was used to simultaneously ablate and monitor de-excitation spectra to form and identify dense alumina passivation layers. Additionally, high-frequency (kHz) LIBS imaging allowed rapid elemental mapping and depth profiling for surface O/Al ratios via minimally destructive analysis. The paired t-test rejected the null hypothesis that air and Ar cover gases were equivalent (p = 0.00012), and the analysis of variance (ANOVA) showed that overlap between shots (p = 0.03112) and cover gas flow rate (p = 0.02729) were statistically significant. At 75% overlap, the O/Al ratio increased to 10% ± 2%, and 90% overlap rose further to 31% ± 2%. Regardless of overlap, tuning the gas flow from 0.5 to 2.5 L min −1 enhanced the O/Al ratio by 24% ± 4%. LIBS depth profiling showed a 3× increase in layer thickness from 75% to 90% overlap. Molecular band peaks of AlO, a precursor to Al 2 O 3 found during treatment, suggest that band intensity could be used for real-time Al 2 O 3 optimization. Ultimately, by adjusting laser spot overlap and cover gas flow rate, a 266 nm laser was shown to form Al 2 O 3 layers on an Al6061 sample, with cover gas flow rate primarily affecting the O/Al ratio and layer thickness correlating with laser spot overlap. This combination of molecular spectra collection, imaging, and depth profiling demonstrated the robust layer analysis capabilities of LIBS.

Corrosion↗

Ionic Liquid-Enhanced Interfaces to Boost Reactive C O2 Capture

The addition of ionic liquids (ILs) to a mixture containing a molecular solvent and other ionic species can induce the heterogeneous redistribution of cations and anions at the gas–liquid interface. This nonuniform redistribution of cations and anions driven by the differences in the solvophilicity of ions can improve the thermophysical and interfacial properties of such mixtures, creating a local chemical environment that is conducive to some reactions. In this work, ILs are added to a mixture of potassium hydroxide (KOH) and ethylene glycol (EG), used as a reactive absorbent and electrolyte in the migration-assisted moisture-gradient (MAMG) process for CO 2 capture. Molecular dynamics (MD) simulations are employed to probe into the effects of complex ion–ion and ion–solvent interactions and to examine the chemical composition at the gas–liquid interface. A total of 12 systems are investigated using molecular simulations to identify trends in the performance of IL additives based on the choice of cation, anion, and IL concentration. The cation effects are studied using IL additives based on 1-ethyl-3-methylimidazolium ([EMIM] + ) and 1-butyl-3-methylimidazolium ([BMIM] + ), while the impact of anions is examined using additives based on dicyanamide [DCA] − , triflate [TfO] − , bistriflimide [NTf 2 ] − , and hexafluorophosphate [PF 6 ] − anions, respectively. The influence of the IL concentration is also evaluated at molar concentrations between 1% and 4%. The simulation results indicate that the use of IL additives can affect the physical CO 2 solubility, surface tension, and the localization of CO 2 around the [OH] − ions at the gas–liquid interface. It is also evident that the choice of cations, anions, and IL concentration determines the extent to which the IL additives impact the local physicochemical properties. Physical dissolution, diffusive transport, and interaction with [OH] − are critical intermediate steps toward reactive CO 2 capture using a liquid absorbent. Hence, the improvement in one or more of these properties, aided by IL additives, is expected to improve the overall CO 2 capture performance. Experiments reaffirmed the impact of IL additives on CO 2 capture performance and the sensitivity to the choice of the cation, anion, and concentration of the IL additive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parametric Study of the Vacuum Permeator for the Tritium Extraction eXperiment

Tritium breeding is a critical component of any self-sustaining future fusion reactor. The liquid metal eutectic, PbLi, is of particular interest as a tritium breeder material due to its favorable thermophysical and neutronic properties. One of the several remaining challenges facing PbLi breeder blankets is the need to design and validate a highly efficient tritium extraction system. The vacuum permeator is a promising extraction concept that utilizes tritium permeation through a highly permeable metal membrane. The Tritium Extraction eXperiment (TEX) is a forced-convection PbLi loop constructed to investigate tritium extraction from PbLi with vacuum permeators. Accurate thermal-hydraulic and tritium transport models are required to establish appropriate test matrices, predict experiment outcomes, and analyze data. However, the hydrogen transport properties of PbLi and permeator materials have large uncertainties. A database is collected, and a parametric analysis is conducted on the effect of hydrogen transport material properties: diffusivity of H in PbLi and permeator, solubility of H in PbLi and permeator, and permeator surface recombination constant on the expected tritium extraction efficiency for a vacuum permeator installed in TEX. As a result, we observe solubility of H in PbLi and the permeator and the recombination constant of the permeator have the largest effect on the extraction efficiency.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Phase Equilibria and Thermochemistry of Advanced Fuels: Modeling Burnup Behavior (Final Report)

Achieving the goal of developing advanced fuel concepts that meet the DOE objectives of being robust, demonstrating high performance, and are more tolerant of accident conditions than current fuel systems will require a thorough understanding of the thermophysical and thermochemical properties of the constituent materials. Non-oxide fuel systems are being explored under the Advanced Fuels Program that hold significant promise for improved performance and accident tolerance, including the uranium silicide-based system considered in the current work. Prospective cladding materials currently considered that contribute to improved accident tolerance include silicon carbide composites and ferritic alloys (Fe-Cr-Al base compositions). Thus, the effort developed thermochemical models and values, supported with targeted experiments, to evaluate the ferritic alloy and silicon carbide composite cladding systems in contrast to current zirconium alloy cladding. The developed detailed understanding will serve to aid in relatively early screening of candidate systems to avoid wasted effort, guide development of new fuel forms, and to provide a basis for predicting and modeling fuel performance. Major deliverables for the project included: Thermochemical assessment and models of phases in the U-Si and U-Si-N systems; thermochemical evaluation supported by experimental measurements of fuel-cladding interactions of silicide fuel with baseline zirconium, ceramic composite, and ferritic alloy cladding; thermochemical assessment and models of phases supported by experimental measurements for silicide fuel with key fission products provided in a dataset and reported in refereed publications. Within the project a significantly refined U-Si phase diagram was developed and reported that now includes homogeneity ranges for key phases, such at the U 3 Si 2 proposed fuel phase, and settles issues with regard to uncertainty in the stability of some phases. Computational efforts together with key experiments has determined phase formation in interactions between U 3 Si 2 and Zircaloy-4 cladding material, a ferritic FeCrAlY alloy of interest as an advanced cladding material, and silicon carbide, also of interest as a fiber-reinforced composite cladding. As expected, very significant reactions occur between U3Si2 and Zircaloy-4, with much less interaction at higher temperatures for the ferritic alloy, and finally interactions with SiC only in the region of contact. A potentially major issue is the stability of U 3 Si 2 fuel that has undergone significant burnup. The result is the loss of the uranium metal, liberating silicon, and the formation of concomitant fission product elements that either dissolve in the U 3 Si 2 phase or form independent, and possibly silicide phases. A combination of experimental determinations of phase formation of U 3 Si 2 reacted with representative fission products yttrium, gadolinium, cerium, zirconium, and molybdenum and first principles calculations has helped understand the fuel chemistry. The behavior of the U 3 Si 2 phase and the partitioning of silicon to possible fission product phases with burnup was thus determined, with significant dissolution in U 3 Si 2 of cerium, gadolinium, zirconium, and plutonium predicted along with independent phase formation of a U-Mo-Si ternary phase, yttrium silicide, and elemental selenium. It can be concluded that at significant burnup there will be a very minor amount of the U 3 Si 2 fuel phase that will decompose to a lower silicide or a uranium alloy as silicon preferentially forms a secondary phase.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Irradiation enhanced diffusion and diffusional creep in U₃Si₂

U₃Si₂ is a candidate as an advanced fuel for light water reactors (LWRs). Compared to UO₂, there are significant data gaps for the thermophysical and thermomechanical properties of U₃Si₂. Atomic scale simulations can help fill in those gaps, while also providing a more mechanistic understanding of the material properties. Creep is an important property for fuel performance as it influences the pellet-cladding gap, which in turn affects the temperature of the fuel (a key parameter in many other aspects of fuel behavior). In this work, we employed a DFT-informed cluster dynamics framework to predict point defect concentrations in U₃Si₂. The concentrations, diffusivities, and volumes of these defects were used to develop a diffusional creep model based on bulk (Nabarro-Herring) and grain boundary (Coble) diffusion processes. It was found that irradiation enhanced Nabarro-Herring creep is dominant at low temperatures, while Coble creep dominates for high temperatures. The model compares well against available experimental data and has been implemented in BISON. A demonstration case using simple power profiles has been carried out, showing that negligible creep occurs due to the low temperatures experienced by U₃Si₂, a consequence of its high thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Benchmark Exercise for the Control Rod Swelling Evaluation

The VTR core has six reactivity control assemblies and three safety assemblies. The control assemblies or primary control rods are adjusted during the normal operation to balance the core reactivity and to control the reactor power. A typical control assembly radial layout is presented in Figure 1. The figure shows the swelled absorber (B 4 C) rod. Initially, helium gas fills the gap between the pin and the cladding before irradiation swelling takes place. For VTR, HT9 steel was selected as the cladding and duct material. The main neutron absorbing material used in the VTR is B 4 C. When residing in the core, the neutronics, thermophysical, and mechanical properties of the materials used in a control assembly will degrade due to accumulated neutron damage. Material degradation limits how long a control assembly can reside in the core. Many phenomena affect the control assembly lifetime, such as the loss of reactivity worth due to B 4 C depletion, the mechanical interaction of the absorber rod and the cladding due to B 4 C swelling, the helium gas buildup in the pin due to B-10 capture, etc. B 4 C swelling, which causes closure of the gap between the absorber rod and the cladding, is usually considered as the main limiting factor from past experience. An initial study was conducted at PNNL to evaluate the irradiation behavior of a VTR control assembly. The evaluation was performed using the CNRD2 code that was initially developed for the FFTF. The study also included an assessment of the VTR control assembly and focused on a 61-pin control assembly design, which is different from that used (37-pin design) in the core design study. The study conducted by PNNL was reviewed independently by ANL. A Python script referred to as the Control Assembly Evaluation Script (CAES) was developed for the independent review and additional assessment of 37-pin control assembly design. The script has focused on the assessment of the absorber rod swelling for its importance in determining the control assembly lifetime. CAES uses geometry, neutronics, materials data as input to predict the swelling of the absorber rod during its residence in the reactor core. The results from CAES showed some non-negligible differences against the PNNL results. Some of the differences can be attributed to the different interpretation of the control rod assembly dimensions. To resolve this issue, a benchmark exercise was proposed. The benchmark specification was developed by PNNL. The benchmark exercise was performed independently at PNNL and ANL using different codes/scripts (CRND2 and CAES). This memo documents the results calculated using the different codes. However, this report is limited to presenting the results obtained. Further investigation of the cause of the observed difference will be performed as part of future activities, pending continuation of the VTR program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Complete Survey of Fuel Candidates for Microreactor Purposes

This report summarizes various fuel types that may be applicable to several microreactor concepts, which are defined as (1) very high temperature reactors (VHTR), (2) sodium fast reactors (SFR), (3) system for nuclear auxiliary power (SNAP) reactors, (4) gas fast reactors (GFR), and (5) molten salt reactors (MSR). The fuel systems that were assessed include: uranium mononitride (UN), uranium monocarbide (UC), uranium dioxide (UO 2 ), uranium oxycarbide (UCO) Tristructural Isotropic (TRISO), UN TRISO, mixed oxide (MOX), metallic fuels, and metal hydrides. While UCO TRISO has undergone significant testing through the advanced gas reactor (AGR) program, the very high cost necessitates consideration of other fuel types. UN and UC were identified as fuels that should receive further investigation due to their thermophysical and mechanical properties. Minimal irradiation performance data shows that these fuels are good candidate fuels for microreactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Fuel Salt Qualification and Associated Fuel Cycle Opportunities & Issues

NRC staff have defined fuel qualification as a process which provides high confidence that the physical and chemical behavior of fuel is sufficiently understood so that it can be adequately modeled for both normal and accident conditions, reflecting the role of the fuel design in the overall safety of the facility. Uncertainties are defined so that calculated fission product releases include the appropriate margins to ensure conservative calculation of radiological dose consequences. The Advisory Committee on Reactor Safeguards (ACRS) has accepted the methodology described in NUREG/CR-7299 as an acceptable method for fuel qualification for molten salt reactors. The fuel salt qualification process described in NUREG/CR-7299 is based upon understanding the role that the fuel salt plays in achieving the fundamental safety functions, which in-turn is based on the fuel salt thermophysical and thermochemical properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Experimental measurement of the effective contact angle for solvent/packing interactions in a structured packed column for CO 2 capture

The contact angle is a critical factor for determining the effective mass transfer area for carbon dioxide (CO 2 ) capture via the chemical absorption process in a packed column, and thus the overall capture efficiency of the packed column. Many widely used commercial packings involve microscale features (perforation, corrugation, etc.) that may also affect the wetting behavior. This study proposes a systematic method of using a modified Wilhelmy plate to measure the effective contact angle to characterize the solvent and featured packing interaction. In lieu of computational efforts relying on assumptions guided by semi-informed correlation, the proposed method directly measures the effective contact angle as a function of the solvent and packing thermophysical and hydrodynamic properties. The characterization of the effective contact angle is then integrated in the computational fluid dynamics modeling to reduce uncertainty in the prediction of effective mas transfer area. Experiments were conducted for stainless steel coupons using water and aqueous sodium hydroxide (NaOH) solvent for verification of the proposed experimental protocol. The surface tension of the aqueous NaOH solvent was altered using surfactant and antifoam. The effective contact angle increases with the increased value of the surface tension for flat stainless steel sheets. On the other hand, effective contact angles do not vary in Mellapak coupons for aqueous monoethanolamine (MEA) and NaOH solvent. In this case, surface textures and sheet design play a dominant role in the surface tension of solvents. Furthermore, CO 2 loading has a significant effect on the contact angle for Mellapak coupons. As expected, the contact angle decreases with the increasing temperature of CO 2 capture solvents (MEA, EEMPA). The effective contact angle measurement using the Wilhelmy plate method can provide more accurate and efficient solvents for characterizing the solvent-packing surface interactions. Subsequently, the present method enhances the accuracy of the prediction of the effective mass transfer area in carbon capture by solvent absorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MSTEC: Molten Salt Thermophysical Examination Capability

Technical Description – a shielded modular hotcell with an inert argon atmosphere, housing characterization equipment for determining thermophysical and thermochemical properties of high temperature liquids not limited to but focusing on irradiated fuel salts Location – MFC, FCF, rm 35 Compatible Materials: Chloride, fluoride salts Fresh fuel salts and irradiated fuel salts Pyrophoric material - U, Pu metal Gases – H2, HCl, Cl2, HF, F2, NF3 Beryllium containing salts Many others

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

MSTEC: Molten Salt Thermophysical Examination Capability

Description – shielded modular hotcell with an inert argon atmosphere, housing characterization equipment for determining thermophysical and thermochemical properties of high temperature liquids not limited to but focusing on TRU and irradiated fuel salts

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Steps Towards Efficiently Demonstrating Adequate MSR Safety

The substantial technical differences of liquid-salt fueled nuclear power plants from previously licensed reactors results in significant divergence in the evidence necessary to demonstrate adequate protection of the health and safety of the public and the environment. The US Government is supporting a diverse set of activities to improve the efficiency and effectiveness of molten salt reactor safety adequacy evaluation. Key current projects include developing a fuel salt thermophysical and thermochemical properties database and performing integral and separate effects experiments to validate accident progression models.

Holcomb, David↗

Advances in actinide thin films: synthesis, properties, and future directions

Actinide-based compounds exhibit unique physics due to the presence of 5f electrons, and serve in many cases as important technological materials. Targeted thin film synthesis of actinide materials has been successful in generating high-purity specimens in which to study individual physical phenomena. These films have enabled the study of the unique electron configuration, strong mass renormalization, and nuclear decay in actinide metals and compounds. The growth of these films, as well as their thermophysical, magnetic, and topological properties, have been studied in a range of chemistries, albeit far fewer than most classes of thin film systems. This relative scarcity is the result of limited source material availability and safety constraints associated with the handling of radioactive materials. Here, we review recent work on the synthesis and characterization of actinide-based thin films in detail, describing both synthesis methods and modeling techniques for these materials. Further, we review reports on pyrometallurgical, solution-based, and vapor deposition methods. We highlight the current state-of-the-art in order to construct a path forward to higher quality actinide thin films and heterostructure devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Predicting the High-Temperature Oxidation Response of Nickel Superalloys Using CALPHAD-Enhanced Machine Learning

Structural materials such as Ni-based superalloys used in high-temperature power cycles are routinely exposed to toxic environments including high temperature and pressure, aqueous and gas corrosion, etc. Here, we present a physics-informed machine learning approach to predict the oxidation response of diverse Ni-superalloys. First, a high-fidelity experimental dataset is curated from typical oxidation mass-change experiments in air, covering 25+ elements and different physical behavior such as parabolic growth, non-parabolic growth, and oxide spallation. Second, the dataset is featurized using thermophysical, chemical, and mechanical properties obtained from high-throughput CALPHAD calculations. Third, several machine learning models are developed to identify key features related to mass-change characteristics and model the mass-change curve for various alloys. Finally, the model is deployed to rapidly screen over a new composition space and down-select candidate alloys with high oxidation resistance for experimental validation.

CALPHAD↗

Molten Halide Salt Surface Tension: Methods and Correlations

Here, this paper reviews various methods for studying surface tension and their applicability to fluoride and chloride molten salt systems, including a comparison of benefits and drawbacks. Such a comparison aids in experiment design based on desired factors such as scale, accuracy, and repeatability. A detailed review is presented for existing literature data regarding the surface tension of molten fluoride and chloride salts. These reference data were compiled and analyzed to determine cross-validated correlation equations for several alkali and alkaline earth fluoride and chloride salts as functions of temperature. These correlations are necessary for reliable multiphysics modeling approaches as well as accurate design and analysis of multiphase molten salt phenomena such as gas sparging and bubble formation/transport. This analysis supports the development of the thermophysical arm of the Molten Salt Thermal Properties Database (MSTDB-TP) managed by Oak Ridge National Laboratory.

Chloride↗

Uncertain characterization of reservoir fluids due to brittleness of equation of state regression

Equations of state (EoS) play a central role in modeling the phase equilibrium of fluid mixtures. Their parameterization involves fitting a model to experimental data, i.e., solving a nonlinear, non-convex, multivariate optimization problem. The latter requires one to select design variables, domains of definition for each variable, and weights assigned to individual measurements. We demonstrate that subjective choices of an optimization algorithm and an initial guess also impact the regression process. Consequently, EoS predictions are fundamentally uncertain even after the EoS tuning to a limited set of experimental data points. We demonstrate this observation for two hydrocarbon reservoir fluids, in which five properties of the heaviest carbon fraction are treated as design variables. While all the optimization algorithms and initial guesses match experimental data for the gas and liquid properties, the resulting EoS parameterizations lead to dramatically different predictions of the fluid’s thermophysical behavior in the unsampled pressure and temperature regions. In conclusion, we propose the probabilistic treatment of design variables to quantify the predictive uncertainty of the resulting fluid models.

15 GEOTHERMAL ENERGY↗

Empirical estimation of densities in NaCl-KCl-UCl 3 and NaCl-KCl-YCl 3 molten salts using Redlich-Kister expansion

Densities of molten KCl-NaCl-UCl 3 and KCl-NaCl-YCl 3 ternary systems have been estimated using a multidimensional Redlich-Kister model. Temperature and composition dependent Redlich-Kister functions have been used to generate binary interaction parameters in the outlined ternary salt systems. These binary interactions have been used in the extrapolation to ternary system densities. The results of the density extrapolations by Muggianu interpolation scheme provide agreement within 2–3% for the NaCl-KCl-YCl 3 liquids and 11% in NaCl-KCl-UCl 3 liquids compared to the available experimental data. Modeling NaCl-KCl-UCl 3 molten phase density with a ternary interaction parameter improved the agreement within 4%. Thermophysical modeling used in this study has shown promising results for use in other material properties, such as viscosity, thermal conductivity, and heat capacity of the molten salts. Lastly, the outlined modeling method applied in these specific molten salt ternaries can be used for quaternary or higher multicomponent molten salt systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗