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DOE OSTI2022

Thermal expansion of plasma-exposed tungsten

We report results from a systematic analysis of thermal expansion of plasma-exposed tungsten based on molecular-dynamics simulations using models of tungsten with distributions of helium (He) bubbles in the tungsten matrix. We distinguish between two approaches of filling the bubbles with He, where the amount of He in the bubble can or cannot vary with temperature. In the former case, the thermal expansion coefficient decreases monotonically with the porosity and He content of the tungsten matrix, while in the latter case, the thermal expansivity increases monotonically with increasing porosity and He content. The latter condition, where the He content in the bubble is determined at the implantation temperature and remains constant with varying temperature in the tungsten matrix, is consistent with He species transport in tungsten used as a plasma-facing component (PFC) in nuclear fusion reactors and implies the development of biaxial compressive thermal strains in the PFC material that contribute to accelerating the growth of a nanostructure on PFC tungsten surfaces. Furthermore our analysis advances the fundamental understanding of thermal expansion in PFC tungsten and contributes to the development of a thermophysical property database for properly incorporating effects of realistic heat loads into modeling the dynamical response of PFC tungsten under fusion reactor operating conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Temperature-dependent elastic constants of thorium dioxide probed using time-domain Brillouin scattering

Herein we report the adiabatic elastic constants of single-crystal thorium dioxide over a temperature range of 77–350 K. Time-domain Brillouin scattering, an all-optical, non-contact picosecond ultrasonic technique, is used to generate and detect coherent acoustic phonons that propagate in the bulk perpendicular to the surface of the crystal. These coherent acoustic lattice vibrations have been monitored in two hydrothermally grown single-crystal thorium dioxide samples along the (100) and (311) crystallographic directions. The three independent elastic constants of the cubic crystal (C 11 , C 12 , and C 44 ) are determined from the measured bulk acoustic velocities. The longitudinal wave along the (100) orientation provided a direct measurement of C 11 . Measurement of C 44 and C 12 was achieved by enhancing the intensity of quasi-shear mode in a (311) oriented crystal by adjusting the polarization angle relative to the crystal axes. We find the magnitude of softening of the three elastic constants to be ~2.5% over the measured temperature range. Good agreement is found between the measured elastic constants with previously reported values at room temperature, and between the measured temperature-dependent bulk modulus with calculated values. We find that semi-empirical models capturing lattice anharmonicity adequately reproduce the observed trend. We also determine the acoustic Grüneisen anharmonicity parameter from the experimentally derived temperature-dependent bulk modulus and previously reported temperature-dependent values of volumetric thermal expansion coefficient and heat capacity. This work presents measurements of the temperature-dependent elasticity in single-crystal thorium dioxide at cryogenic temperature and provides a basis for testing ab initio theoretical models and evaluating the impact of anharmonicity on thermophysical properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen

Molecular dynamics simulations in the microcanonical ensemble are performed to study the collapse of a bubble in liquid water using the single-site mW and the four-site TIP4P/2005 water models. To study system size effects, simulations for pure water systems are performed using periodically replicated simulation boxes with linear dimensions, L, ranging from 32 to 512 nm with the largest systems containing 8.7 × 10 6 and 4.5 × 10 9 molecules for the TIP4P/2005 and mW water models, respectively. The computationally more efficient mW water model allows us to reach converging behavior when the bubble dynamics results are plotted in reduced units, and the limiting behavior can be obtained through linear extrapolation in L –1 . Qualitative differences are observed between simulations with the mW and TIP4P/2005 water models, but they can be explained by the models’ differences in predicted viscosity and surface tension. Although bubble collapse occurs on time scales of only hundreds of picoseconds, the system sizes used here are sufficiently large to obtain bubble dynamics consistent with the Rayleigh–Plesset equation when using the models’ thermophysical properties as input. For the conditions explored here, extreme heating of the interfacial water molecules near the time of collapse is observed for the larger mW water systems (but the model underpredicts the viscosity), whereas heating is less pronounced for the TIP4P/2005 water systems because its larger viscosity contribution slows the collapse dynamics. The presence of nitrogen within the bubble only starts to affect bubble dynamics near the very end of the initial collapse, leading to an incomplete collapse and strong rebound for the mW water model. Although nitrogen is non-condensable at 300 K, it becomes highly compressed and reaches a liquid-like density near the collapse point. We find that the dissolution of nitrogen is much slower than the movement of the collapsing water front, and the re-expansion of the dense nitrogen droplet gives rise to bubble rebound. The incompatibility of the collapse and dissolution time scales should be considered for continuum-scale modeling of bubble dynamics. Finally, we also confirm that the diffusion coefficient for dissolved nitrogen is insensitive to pressure as the liquid transitions from a compressed to a stretched state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Measuring the density, viscosity, and surface tension of molten titanates using electrostatic levitation in microgravity

Rare earth and barium titanates are useful as ferroelectric, dielectric, and optical materials. Measurements of their thermophysical properties in the liquid state can help guide melt processing technologies for their manufacture and advance understanding of fragile liquids' behavior and glass formation. Here, we report the density, thermal expansion, viscosity, and surface tension of molten BaTi 2 O 5 , BaTi 4 O 9 , and 83TiO 2 -17RE 2 O 3 (RE = La or Nd). Measurements were made using electrostatic levitation and droplet oscillation techniques in microgravity, which provide access to quiescent liquid droplets and deep supercooling of 510–815 K below the equilibrium melting points. Densities were measured over 900–2400 K. Viscosities were similar for all four compositions, increasing from ~10 mPa s near 2100 K to ~30 mPa s near 1750 K. Surface tensions were 450–490 dyn cm -1 for the rare earth titanates and 383–395 dyn cm -1 for the barium titanates; surface tensions of all compositions had small or negligible temperature dependence over 1700–2200 K. In conclusion, for solids recovered after melt quenching, x-ray microtomography revealed the fracture mechanics in crystalline products and minimal internal porosity in glass products, likely arising from entrapped gas bubbles. Internal microstructures were generally similar for products processed either in microgravity or in a terrestrial aerodynamic levitator.

42 ENGINEERING↗

DOE OSTI2024

Sound speed determination in copper shock compressed to 190 GPa

Sound speed measurements in shock compressed solids have long been valuable for the development of equations of state at extreme conditions, shock-induced phase transformations, and a comprehensive characterization of the thermophysical response of high-pressure standards. We present results from plate impact experiments to 190 GPa to determine the longitudinal sound speed in copper—an important high-pressure standard. Surprisingly, the sound speeds determined using the two most common experimental techniques—the front surface impact (FSI) approach and the release wave overtake (RWO) approach—diverge significantly for stresses greater than ~100 GPa. Further analyses, including numerical simulations, show that the FSI experiments provide the correct sound speeds and that fundamental assumptions underlying the RWO method are likely violated due to the complex release response of shock compressed copper. The sound speeds determined using the FSI approach provide for a more accurate high-pressure description of copper in dynamic compression experiments. The present findings are in contrast to the results for shock compressed silver [Wallace et al., Phys. Rev. B 104, 214106 (2021)], where both methods provided consistent sound speed results. Thus, the findings presented here demonstrate the need to experimentally verify the validity of the RWO method on a case-by-case basis. Finally, we note that even at the high stresses in the present work, the copper unloading response shows a time-dependent, quasielastic response often observed in metals at lower stresses.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Density of molten oxides measured in an aero-acoustic levitator

Knowing the thermophysical properties of high-temperature melts can aid the design of melt processes and validate atomic structural models, such as those used in studying glass formation. Property measurements on such melts are challenging, however, due to container-related contamination and heterogeneous nucleation. Containerless processing techniques that employ levitation can be used to avoid these obstacles. In that context, we demonstrate here the application of silhouette imaging to measure the density of molten oxides in an aero-acoustic levitation instrument (AAL). The AAL combines gas jet levitation with actively controlled acoustic positioning to enable full optical access to samples ca. 2–4 mm in diameter, which are laser beam heated and melted. The cross sections of molten drops are imaged using a monochromatic light source and narrowband-filtered camera. Melt volume is calculated from the cross sections and used to find density at several temperatures ranging 1530–1920 K, including up to 350 K of supercooling. We report densities for CaAl 2 O 4 , Ca 12 Al 14 O 33 , CaSiO 3 , their Fe 2 O 3 -bearing analogs, and 83TiO 2 -17RE 2 O 3 (RE = La or Nd). These provide important benchmarks of the capabilities, measurement uncertainties, and future outlook for this technique.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Thermal detector for measuring radiation parameters of pulsed lasers and generators of submillimetre and millimetre ranges

A theoretical formula is derived that makes it possible to establish a relationship between the speed and sensitivity of bolometers with geometric and thermophysical parameters of the receiving element and substrate. The result is confirmed by a preliminary (evaluation) experiment. The proposed thermal detectors can record and measure the radiation power of lasers and generators of the submillimetre (SMM) and millimetre (MM) ranges. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Designing electrolytes with polymerlike glass-forming properties and fast ion transport at low temperatures

Significance Liquid electrolytes with thermophysical properties analogous to solid polymers, but with exceptional liquidlike ionic conductivities, are formed spontaneously when moderate amounts (≤1 M) of inorganic salts coordinate strongly with small molecules in a conventional aprotic solvent. Specifically, we report that electrolytes composed of the cyclic liquid ether, dioxolane (DOL), and containing the simple salt LiNO 3 are able to completely bypass the liquid → crystalline solid thermal transition, and to exhibit abnormally high bulk and interfacial ionic conductivities down to temperatures as low as −50 °C. Through physical, spectroscopic, and ion-transport measurements it is shown that strong interactions between LiNO 3 and DOL distort bonds in DOL, couple motions of individual solvent molecules, and lower the thermodynamic activity of the electrolyte.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Reactor Performance and Safety Characteristics of Beryllium-Based Composite Moderators as Replacements for Graphite in mHTGRs

Here, this study evaluates beryllium-based two-phase composite moderators as an alternative to graphite in an evaluation of reactor performance and safety characteristics. Historically, modular high-temperature gas-cooled reactors (mHTGRs) use graphite as a moderator because of its high moderating ratio and reasonable thermal properties; however, graphite has unfavorable properties under irradiation, which can require component replacement and a significant radioactive waste burden. In this assessment, we explore advanced moderators comprised of magnesium oxide (MgO) as the host matrix and beryllium metal and/or beryllium oxide (Be and/or BeO) as the entrained moderating phase. For the reactor performance and thermal-hydraulic safety analysis, the core design model of the General Atomics mHTGR-350 was used to demonstrate the feasibility of a “drop-in” replacement of graphite using the beryllium-based moderators. We employed the neutronics code Serpent to analyze the moderating behavior of the composite moderators with comparisons drawn to graphite. We performed a scoping analysis of accidents for mHTGRs using RELAP to show that these moderators do not present impediments to safety and are expected to stay within temperature limits. Measured thermophysical properties of the composite moderators are used in the thermal-hydraulic assessments. Our analysis reveals that the two-phase composite MgO-matrix beryllium-based moderators are a suitable replacement for graphite.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Advancements in Yttrium Hydride Moderator Development

As microreactors evolve to become a more affordable and efficient worldwide energy source, the development of moderator material within the system to decrease the required mass of low-enriched uranium fuel is important. The use of low- instead of high-enriched uranium in small nuclear reactors stems from recent national policies associated with nonproliferation. New designs are being developed for a range of applications and nuclear space systems in particular. Using system geometries such as those described in this paper, the next step is to advance the technology readiness level of moderator material such as delta-yttrium hydride (YH x,x = 1.6–2.0 ) so that it can be qualified for use in a microreactor system. Although characterization of unirradiated material has been documented previously, to fully understand the performance of this material, behavior in relevant irradiation environments must occur. This paper describes the fabrication of yttrium hydride samples through innovative techniques and how these samples were tested in two relevant neutron environments. These two experiments include (1) a critical experiment performed at the National Criticality Experiments Research Center (NCERC) to evaluate reactivity changes in a neutron-critical environment and (2) irradiation in the Advanced Test Reactor (ATR) to assess structural integrity/material form, thermophysical data, hydrogen permeability, and other features post irradiation. For this purpose, hundreds of samples were fabricated for the NCERC and ATR experiments and are described within this paper.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Code Validation of SAM Using Forced and Natural Circulation Data from NACIE-UP Benchmark

Heavy liquid metals (HLMs) are promising candidates as coolants of Generation IV fast reactors due to their thermophysical properties. In the last decade, experimental work has been proposed as part of research and development efforts to develop such systems. In this context, researchers from the Brasimone Research Center have conducted many experiments using the Natural Circulation Experiment Upgrade (NACIE-UP) facility to study the thermofluid dynamic behavior of HLMs in rod bundle configurations with or without wire wrappers. This facility consists of a rectangular loop operated with lead-bismuth eutectic. Sensors across the loop monitor relevant parameters, i.e. temperatures, heat transfer, and flow conditions. Here, in the present work, we carefully select published data from NACIE-UP to validate the System Analysis Module (SAM), a modern system analysis code developed at Argonne National Laboratory. We developed one SAM model using specifications of the facility geometry and materials existing in relevant papers and reports. On top of that, these references provided the boundary conditions for simulating natural circulation and forced convection experiments in either steady or transient conditions. The SAM model simulates five test cases with diverse operating conditions. Ultimately, the code is proven to predict temperatures and mass flow rates that closely match the experiments. The discrepancies between numerical predictions and diverse transients are limited to a few degrees Celsius, showcasing that SAM is well suited for analyzing nuclear systems relying on HLM coolants.

advanced reactors↗

DOE OSTI2023

Code Benchmark of the HTTF Pressurized Conduction Cooldown Test Using SAM

The High Temperature Test Facility (HTTF) at Oregon State University is an integral system test facility to simulate postulated reactor transients of prismatic high-temperature gas-cooled reactors(HTGRs). A series of test campaigns was launched, providing abundant test data that could be used to benchmark reactor system analysis codes like the System Analysis Module (SAM). In this study, a SAM model of the facility is developed based on the two-dimensional (2D) ring model approach. All components including the ceramic matrix, graphite heaters, helium coolant channels, core barrel, upcomer, pressure vessel, and reactor cavity cooling system are modeled as concentric cylindrical rings. The model is used to simulate one of the benchmark problems-Pressurized Conduction Cooldown (PCC)-within the scope of the Organisation for Economic Co-operation and Development Nuclear Energy Agency International HTTF Benchmark. The simulations consist of two parts. In the first part, operating and boundary conditions as well as thermophysical properties of materials are specified for the benchmark problem. In this work, results from the first part will be used in code-to-code comparison. In the second part, the SAM model is used to simulate Test PG-27, which is the first PCC test carried out in the HTTF, with only two of the ten heater banks activated. The results in the second part are used for code-to-data comparison. Because the helium coolant flow rate is not measured in this facility, it is estimated using the input power and inlet/outlet coolant temperatures. Additionally, radial heat flow in the ceramic blocks is complicated by hundreds of cylindrical coolant channels and heater rods embedded in them. As such, it is necessary to deduce an effective thermal conductivity for the ceramic to analyze the core thermal behavior. SAM predictions of the helium coolant and ceramic temperatures are compared with test data measured in three equivalent sectors. Overall, the SAM results agree reasonably well with test data within the variation of data among the three sectors, which demonstrates SAM's capability in capturing transient effects in HTGR using the simplified 2D ring model.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

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↗

DOE OSTI2022

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↗

DOE OSTI2023

The dependence of tungsten fuzz layer thickness and porosity on tungsten deposition rate and helium ion fluence

Abstract Fuzz formation on a heated tungsten surface in the presence of a helium-containing plasma and tungsten deposition source was investigated. Tungsten samples were exposed at 1123 K to pure helium plasma with ion incident energy of 76 eV, W/He ion flux ratio of ∼ 0.4 × 10 − 4 , and varied helium ion fluence from 0.18 to 3.4 × 10 26 m −2 . Fuzz thickness was measured by cross-sectional scanning electron microscopy to increase from 0.22 to 15 µ m with increasing helium ion fluence. No indication of saturation in fuzz thickness at high fluence was observed, in contrast to fuzz produced on a tungsten surface without tungsten deposition. Additional tungsten samples were exposed at 1123 K to pure helium plasma with ion incident energy of 76 eV, helium ion fluence of ∼ 3.4 × 10 26 m −2 , and varied W/He ion flux ratio from 0.26 to 3.0 × 10 − 4 . Fuzz thickness increased from 7.5 to 120 µ m with increasing W/He ion ratio. A final sample exposed at 1123 K to a mixed helium-deuterium plasma with ion incident energy of 76 eV, helium ion fluence of 0.18 × 10 26 m −2 , and W/He ion flux ratio of 2.2 × 10 − 4 developed nearly identical fuzz structures to that developed in a pure He plasma. As a function of deposited tungsten fluence, all results were found to trace out a single layer-growth curve given by a power law relation, indicating that fuzz thickness is independent of the W/He ion flux ratio in the range investigated and independent of any deuterium present in the plasma. As a result, for tungsten plasma facing walls in magnetic fusion devices at 1000–2000 K with 10 −4 W/He ion flux ratio, fuzz with thicknesses greater than hundreds of microns may form in as little as 10 4 s (in the absence of ELM-induced erosion or annealing), and may more significantly affect its thermophysical properties than fuzz generated without a tungsten deposition source.

Physics↗

DOE OSTI2025

Toward machine learning interatomic potentials for modeling uranium mononitride

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale modeling of UN at finite temperatures. We constructed a training set using density functional theory (DFT) calculations that was enriched through an active learning procedure, and two neural network potentials were generated. Both potentials successfully reproduce key thermophysical properties of interest, such as temperature-dependent lattice parameter, specific heat capacity, and bulk modulus. We also evaluated the energy of stoichiometric defect reactions and defect migration barriers and found close agreement with DFT predictions, demonstrating that our potentials can be used for modeling defects in UN. Additional tests provide evidence that our potentials are reliable for simulating diffusion, noble gas impurities, and radiation damage.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Impact of dynamic Jahn-Teller effect on magnetic excitations, lattice vibration, and thermal conductivity in U 𝑥 ⁢T⁢h 1−𝑥 ⁡O 2 system

Vibrational and magnetic properties of single-crystal uranium-thorium dioxide (U 𝑥 ⁢T⁢h 1−𝑥⁡ O 2 ) with a full range of 0 < 𝑥 < 1 are investigated. Thorium dioxide is a diamagnet whose thermal properties are governed by lattice vibration. The addition of paramagnetic uranium ions leads to the emergence of magnetic effects that alter the thermophysical properties noticeably even at room temperature. The interaction of phonons with magnetic moments of uranium 5⁢𝑓 electrons mediated by magnetoelastic coupling results in an anomalous low-temperature thermal conductivity profile. Analysis of the magnetic susceptibility measurements indicates a departure from the Curie-Weiss relationship characteristic of noninteracting paramagnetic ions, previously associated with the dynamic Jahn-Teller (DJT) effect characterized by coupling between spin and the oxygen sublattice. The T 2⁢g Raman peak position follows a nonlinear trend as a function of uranium concentration and hints that these Raman active optical modes play a role in either DJT or in mediating quadrupole-quadrupole interactions. A first-principle-based thermal transport model is implemented to explain the low-temperature transport measurements, where the anomalous reduction is attributed to phonon-spin resonant scattering. The interplay between spins and phonons is also captured using high-resolution inelastic x-ray scattering (IXS) measurements of phonon linewidths. Our results provide insights into the phonon interactions with the magnetic excitations governing DJT effect and impacting the low-temperature thermal transport processes in this material system. Furthermore, these findings have implications for understanding low-temperature thermal transport and magnetic properties in advanced materials for information processing and energy applications.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Equation of state of boron carbide B 4 ⁢C

We present the results of recent experiments conducted on the Sandia Z machine and a new tabular equation of state for B 4 ⁢C. The equation of state was calibrated to a combination of density functional calculations reported here and fits to preexisting data. It was constructed partly to recover the effects of a shock-driven, polymorphic phase transition of unknown character beginning at particle velocities of just under 3 km/s (shock pressures of 95 GPa). Some of the Z experiments included sound speeds determined by the overtaking rarefaction method, from which we calculate the Grüneisen parameter and compare with previous experiments conducted at the OMEGA laser [Fratanduono et al ., Phys. Rev. B 94 , 184107 (2016)], our own first principles calculations, and another recent tabular equation of state [Zhang et al ., Phys. Rev. E 102 , 053203 (2020)]. We also compare our results with previous static compression, thermophysical, and melt studies, finding mixed consistency. We predict the onset and completion of shock melting at 225 and 265 GPa, respectively, and predict a melt curve that is largely flat to pressures of several hundred GPa.

36 MATERIALS SCIENCE↗