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DOE OSTI2022

Ice nucleating particle concentrations measured by the CSU-CFDC during the AGINSGP field experiment

Real-time, immersion mode ambient ice nucleating particle (INP) concentrations were measured at ARM’s Southern Great Plains (SGP) site during the AGINSGP field experiment using a continuous flow diffusion chamber (CFDC) from Colorado State University (CSU). The CSU-CFDC is an ice-thermal gradient diffusion chamber that optically detects the freezing of single aerosol particles (Rogers 1988; Rogers et al. 2001; and Eidhammer et al. 2010). The instrument was located in the guest instrument facility (GIF) and measured INP concentrations from April 8th to April 29th. Air was drawn into the GIF through custom aluminum stack inlets (6” inner diameter) attached vertically to the outer GIF wall and the GIF outside platform. A blower pulled air through the stacks at a velocity of 1 m/s. Aerosol instruments subsampled via wall ports, through either 3/8” or 1/4" copper lines, depending on sample flow of the instrument. Rogers, D. C., Development of a continuous flow thermal gradient diffusion chamber for ice nucleation studies, Atmospheric Research, 22(2), 149-181, doi:10.1016/0169-8095(88)90005-1, 1988. Rogers, D. C., P. J. DeMott, S. M. Kreidenweis and Y. Chen, A continuous flow diffusion chamber for airborne measurements of ice nuclei, J. Atmos. Oceanic Technol., 18, 725-741, doi:10.1175/1520-0426(2001)018<0725:ACFDCF>2.0.CO;2, 2001. Eidhammer, T., DeMott, P. J., Prenni, A. J., Petters, M. D., Twohy, C. H., Rogers, D. C., Stith, J., Heymsfield, A., Wang, Z., Haimov, S., French, J., Pratt, K., Prather, K., Murphy, S., Seinfeld, J., Subramanian, R., and Kreidenweis, S. M., Ice initiation by aerosol particles: Measured and predicted ice nuclei concentrations versus measured ice crystal concentrations in an orographic wave cloud, J. Atmos. Sci., 67, 2417-2436, doi:10.1175/2010JAS3266.1, 2010

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Detection of diffusion limited oxidation in thermally aged ethylene propylene rubber cable insulation material

The lifetime prediction of electrical cable insulation in nuclear power plants (NPPs) is primarily based on accelerated aging. Polymeric insulation exposed to accelerated aging at high temperatures may demonstrate diffusion limited oxidation (DLO) where oxygen within the material is consumed faster than can be supplied by diffusion from the surrounding air. This situation leads to equilibrium oxidation at the exposed surfaces and limited oxidation away from the surfaces. Therefore, DLO results in a heterogeneously aged material which can lead to underestimation of lifetime for in-service cable insulation. In this study, the presence of inhomogeneous aging caused by DLO was evaluated on cross-sectioned cable insulation specimens made of ethylene propylene rubber (EPR). The studies were performed on thermally aged specimens (165 °C, 1 day and 165 °C, 16 days) using local measurement techniques including nanoindentation, micro-Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM) - energy dispersive spectroscopy (EDS). All the results indicate some degree of heterogenous aging, with 165 °C, 16 days, aging demonstrating highest degree of oxidative degradation on the inside edges presumably caused due to copper catalyzed oxidation.

Pallaka, Madhusudhan Reddy↗

DOE OSTI2023

A Monte Carlo Thermal Radiative Transfer Solver with Nonlinear Elimination

Here in this paper, we present a new Monte Carlo method for solving the thermal radiative transfer (TRT) equations via the method of nonlinear elimination (NLEM). This method is inspired by the previous application of NLEM to thermal radiation diffusion. Our approach, called diffusion accelerated Implicit Monte Carlo (DAIMC), is a hybrid technique which combines a Monte Carlo method for solving a purely-absorbing transport equation and a diffusion solution that accounts for effective scattering, or absorption–reemission. The method aims to improve the implicitness of the traditional implicit Monte Carlo (IMC) method. We derive DAIMC generally for 3D Cartesian geometries, but in this paper, we present results and analysis in 1D slab geometry. These preliminary results indicate that DAIMC implementations may provide more accurate and robust TRT solutions than IMC in certain test problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Thermal behaviors during lithium diffusion in Li 0.4 WO 3 bronze studied by elastic and quasi-elastic neutron scattering

Crystal structure of Li 0.4 WO 3 bronze, showing 2aand 6bWyckoff sites and LiO x coordination. Upon heating, Li + moves from preferential 6bto 2asite, leading to thermal expansion anomaly due to interactions with the framework followed by WO 6 tilting.

Chemistry↗

DOE OSTI2021

Two-fluid model of rf current condensation in magnetic islands

The stabilization of tearing modes with rf waves is subject to a nonlinear effect, termed rf current condensation, that has the potential to greatly enhance and localize current driven within magnetic islands. Here we extend previous investigations of this effect with a two fluid model that captures the balance of diffusive and thermal equilibration processes within the island. We show that the effective power and resulting strength of the condensation effect can be greatly enhanced by avoiding collisional heat loss to the ions. The relative impact of collisions on the overall power balance within the island depends on the ratio of the characteristic diffusion timescale and the electron–ion equilibration time, rather than the latter alone. Although relative heat loss to ions increases with island size, the heating efficiency does as well. In particular, we show that the latter safely dominates for large deposition profiles, as is typically the case for lower hybrid current drive. This supports the possibility of passive stabilization of neoclassical tearing modes without the precise aiming of the rf waves required for electron cyclotron current drive stabilization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Mesoscale Modeling of the Effects of Accelerated Burnup on UO2 Microstructural Evolution

Accelerating the nuclear fuel qualification process will rely on some combination of advanced modeling and simulation techniques with accelerated irradiation testing and separate effects experiments to enable the development of new fuel concepts in a shorter time frame. One of the key challenges to successfully leveraging accelerated irradiation tests will be understanding the artifacts that may be introduced with accelerated accumulation of dose and/or burnup. This work presents phase field (MARMOT) simulations of the evolution of representative 2D UO2 microstructures up to 40 MWd/kgU. Simulations were performed under both commercial light water reactor fuel conditions as well as those that would be expected for highly accelerated (~10x) burnup conditions similar to those used in the MiniFuel irradiations in Oak Ridge National Laboratory’s High Flux Isotope Reactor. The phase field model was coupled with a discrete nucleation algorithm to model re- structuring at high burnup. The effect of the different fission rates in both microstructures was investigated at two temperatures: 650?C and 800?C. The lower temperature simulations both showed an onset of restructuring at nearly 60 MWd/kgU. More extensive restructuring was obtained in the MiniFuel microstructure compared with that of the PWR fuel. At 800?C, no restructuring was obtained as a result of the thermally activated diffusion of Xe atoms and U vacancies to fission gas bubbles, which reduces the nucleation driving force. These results highlight the importance of using modeling and simulation tools to inform the environmental conditions during targeted accelerated irradiation tests to extract the most useful fuel performance data.

accelerated fuel qualification, Phase Field, Restr↗

DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗

DOE OSTI2023

Defect-mediated diffusion of implanted Mg in GaN: Suppressing dopant redistribution by sequential thermal and microwave annealing

The diffusion behavior of Mg in Mg/N co-implanted GaN is investigated in response to a set of annealing conditions and methodologies, namely, 1000 °C/30 min thermal anneal, by high-temperature pulsed gyrotron microwave annealing at 1420 or 1500 °C, or by thermal and microwave annealing, sequentially. After 1000 °C annealing, the diffusion of Mg in GaN is found to be negligible, as measured by secondary ion mass spectrometry. Annealing by gyrotron microwave annealing alone induces the diffusion of Mg at a rate on the order of 10 −12 cm 2 /s. However, the use of a thermal anneal before microwave gyrotron annealing reduces this rate by an order of magnitude to 10 −13 cm 2 /s. We find that a model that considers Mg diffusion from an inhomogeneous medium that contains a defect-rich implanted region near-surface to a relatively pristine region below the implant range better explains the observed diffusion behavior than a conventional model that assumes a homogeneous medium. By analyzing the diffusion behavior using the Boltzmann–Matano method, we present a discussion of reduction in [V Ga ] by thermal annealing at 1000 °C, leading to a suppressed diffusion coefficient during subsequent high-temperature annealing relative to diffusion after 1420/1500 °C annealing alone. This effect holds potential for improvement in the precision of selectively doped regions for future applications based on the (Al)GaN material system. An improved field profile control in real devices can increase the breakdown and current-handling capabilities in power electronic applications.

Meyers, V.↗

DOE OSTI2022

Ice nucleating particle concentrations measured by the PNNL-CFDC during the AGINSGP field experiment

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Mechanochemical synthesis of hydraulically reactive calcium silicate minerals via thermally-assisted mechanical grinding

This study explores a thermally assisted mechanochemical approach alternative to conventional cement synthesis as a potential to produce hydraulically reactive calcium silicate phases. Ball milling of mixed CaO/SiO 2 feedstocks at temperature ranges 100-300 °C increases the formation of the Ca-O-Si bonds and precursor reactivity. Spectroscopic analyses (FTIR, MAS-NMR, UV-Vis DRS) indicate increasing amorphization with milling temperature, attributed to improved mixing and thermally assisted diffusion. Upon hydration, all treated samples exhibit exothermic heat release, with the sample prepared at 300 °C showing the most pronounced reactivity. Thermal analysis reveals weight loss consistent with C-S-H formation, confirming cement-like behavior. In summary, moderate thermal input during milling promotes structural activation and enhances downstream hydraulic reactivity, providing a proof-of-concept for energy-reduced cement precursor processing.

Alite↗

DOE OSTI2021

Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Proper orthogonal decomposition based reduced-order modeling of flux-Limited gray thermal radiation

Here, in this work, a proper orthogonal decomposition (POD) based reduced-order model (ROM) is developed to solve gray, flux-limited thermal radiation diffusion. We focus on the variable opacity radiation penetration benchmark posed by Olson, Auer, and Hall. The T -3 relationship for opacity in conjunction with high-temperature radiation penetrating an initially cold material produces a strong thermal radiation shock. This class of problems is particularly challenging for standard POD-based reduced-order modeling due to the nonlinearities presented by 1) the T 4 source term, and 2) flux-limited diffusion operator. To address these challenges and develop a cost competitive ROM, we employ a “hyper-reduction” technique through discrete empirical interpolation (DEIM) and allow for adaptive reduced-order projections through principal interval decomposition (PID). Performance of the proposed methodology is quantified by comparing the cost savings and accuracy relative to a full-order computation. Reference solutions and snapshot data are obtained through a full-order calculation performed by the University of Chicago maintained astrophysics code, FLASH. For consistency and potential extensibility, the developed ROM is also implemented in FLASH. We find that in the initialization regime, where the thermal radiation wave is initially created by the warming of the material, this class of problems is highly reducible and suitable for POD-based ROMs. However, the strong convective nature of the wave propagation regime is less reducible and more challenging to create an efficient ROM.

42 ENGINEERING↗

DOE OSTI2023

Screen printable copper pastes for silicon solar cells

The current work demonstrates the successful metallization of a PERC silicon solar cell with screen-printable copper (Cu) paste that is sintered at elevated temperature in air atmosphere. The existing state of the art in Silicon (Si) solar cell metallization is silver (Ag) paste; Cu cost is 1/100th the cost of Ag and has a comparable conductivity. However, Cu undergoes rapid oxidation at elevated temperatures and the high diffusion of Cu into Si restricts its usage in the metallization of silicon solar cells. In this paper, a Cu paste containing a proprietary mixture of antioxidant additives and diffusion inhibitors was used to make front gridlines on PERC cells. The Cu-printed cells were fired in an IR belt furnace with a peak temperature of 576°C in air atmosphere. The solar cells discussed here reached an efficiency of 19%, which is 88% of the efficiency measured for a commercial Ag-printed cell. The working devices were further characterized using STEM, EDX, ToF-SIMS and long-term suns-V oc studies demonstrating an absence of Cu diffusion. Furthermore, thermally stressing the Cu-printed solar cells yielded a reduction of less than 1.9% of the initial pseudo fill factor (pFF) after 1000 hours at 200°C. Here, the shunt resistance of cells monitored over 3 years remained within 2.5% of its initial value, which demonstrates the effectiveness of the Cu diffusion barrier.

14 SOLAR ENERGY↗

DOE OSTI2020

Atmosphere-Biosphere Interaction Study (Field Campaign Report)

The objective of this campaign was to collect hyperspectral reflectance measurements and complementary optical and infrared data of land surface (i.e., vegetation and soil) throughout the growing season (i.e., from March to September) at high temporal frequency (e.g., < 30 minutes). To collect the measurements, the EcoSpec system, a tower-based sensor system housing seven optical and infrared sensors that was developed at Argonne National Laboratory, was deployed to the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility Southern Great Plains (SGP) atmospheric observatory (within the crop, south of the eddy correlation flux measurement system [ECOR] tower). The EcoSpec system consists of a spectroradiometer having 2,151 channels (350–2,500 nm), red-greenblue (RGB) camera, diffuse radiometer, thermal infrared (TIR) sensors, albedometers, Photochemical Reflectance Index (PRI) sensors, Normalized Difference Vegetation Index (NDVI) sensors, and wetness sensor. The system is designed to collect an array of land surface measurements, including hyperspectral reflectance of plants and soils, RGB photos capturing contextual information of land surface, radiant temperature of sky and land surface, incoming and reflected shortwave radiation, and incoming radiation components (direct and diffuse) as frequent as every minute from up to 12 discrete positions around the tower. This would allow us to capture inherent heterogeneity of the terrestrial ecosystem and to obtain representative spectral signatures of the plant and soil surfaces via averaging those measurements. The SGP site provides advanced atmospheric and other physical measurements that are essential for our investigation of ecosystem functions using hyperspectral reflectance measurements of land surfaces. Located in the mid-latitudes, the SGP site exhibits dynamic seasonality and a wide range of meteorological variability and flux properties that make it ideal for studying interactions between near-surface atmosphere and biosphere across a range of environmental conditions. The atmosphere, plants, and soil control terrestrial carbon and water cycles. To make more accurate climate forecasts, researchers need to understand ecosystem dynamics at the biosphere–atmosphere interface. Even though our ability to forecast ecosystem dynamics and climate at both the regional and global scales has advanced significantly, we still do not know how local phenomena affecting water and carbon fluxes—such as diurnal variations—interrelate with large-scale atmospheric/climate phenomena, and vice versa. The lack of a more thorough understanding of ecosystem dynamics and climate interactions is a key knowledge gap for the improvement of earth system models (ESMs).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

MOSCATO Development and Integration in Fiscal Year 2022

During FY21, we conducted ongoing development work for the MOSCATO (Molten Salt Chemistry and Transport) solver. The code development work primarily consisted of transitioning capabilities from the original version of the solver, which was written in OpenFOAM, into Nek5000. In doing so, a fast, highly parallelizable solver was created that is capable of complex chemistry and corrosion simulations for engineering-scale molten salt systems. The Nek5000 version of MOSCATO is now fully featured and capable of higher-fidelity simulations than were previously possible. Demonstration cases including a thermal convection loop have been simulated to test these new capabilities. We built upon the work for FY22 and improved the code from several different perspectives. First, we improved the user interface by adding a new component to the official Nek5000 input file (.par). This new part contains documents parameters like, salt properties (density, viscosity, Cp, thermal conductivity), diffusion coefficients, standard potential, etc. Second, we built a conversion script to extract salt properties from the MSTDB-TP salt database and write to MOSCATO input file. Third, we migrated the code to NekRS, which is the GPU branch of Nek5000 and suitable for next generation supercomputers. Verification and Validation (V&V) work was also continued in FY22. Two tasks were performed. The first V&V task involved the validation of the Poisson-Nernst-Planck equation solver and Butler-Volmer electrode kinetics, by comparing with numerical and experimental data about thermoelectric cells. The second task involved the comparisons to corrosion results from a thermal convection loop run during the MSRE era. Satisfactory agreement was obtained from both tasks.

Yuan, Haomin↗

DOE OSTI2023

Gradient nanostructuring via compositional means

Nanocrystalline metals are inherently unstable against thermal and mechanical stimuli, commonly resulting in significant grain growth. Also, while these metals exhibit substantial Hall-Petch strengthening, they tend to suffer from low ductility and fracture toughness. With regard to the grain growth problem, alloying elements have been employed to stabilize the microstructure through kinetic and/or thermodynamic mechanisms. And to address the ductility challenge, spatially-graded grain size distributions have been developed to facilitate heterogeneous deformation modes: high-strength at the surface and plastic deformation in the bulk. In the present work, we combine these two strategies and present a new methodology for the fabrication of gradient nanostructured metals via compositional means. Here, we have demonstrated that annealing a compositionally stepwise Pt-Au film with a homogenous microstructure results in a film with a spatial microstructural gradient, exhibiting grains which can be twice as wide in the bulk compared to the outer surfaces. Additionally, phase-field modeling was employed for the comparison with experimental results and for further investigation of the competing mechanisms of Au diffusion and thermally induced grain growth. This fabrication method offers an alternative approach for developing the next generation of microstructurally stable gradient nanostructured films.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tuning Gold Nanoparticle Size with Fixed Interparticle Spacing in Large-Scale Arrays: Implications for Plasmonics and Nanoparticle Etching Masks

Gold nanoparticles play an important role in plasmonic arrays, including, but not limited to, photovoltaic, biomedical, sensing, optical, and catalytic applications. For plasmonic arrays, control over spatial variables of the array, such as nanoparticle size and spacing, must be judiciously cared for. In this work, we present here a multistep deposit/dewet process for nanoparticle ensemble fabrication that exploits thermally driven solid-state diffusional dewetting, coupled with Ostwald ripening, to tune the nanoparticle size or area coverage for a particular particle–particle spacing. The initial dewetting process defines the spatial period of the array, with subsequent dewetting steps growing the nanoparticles while adhering to the “seeded” period from the first dewetting. Following the fifth deposit/dewet cycle, relative to the first cycle, the mean nanoparticle height exhibited a percent increase of 90 and 66% for 5 and 7.5 nm multistep deposit/dewet processes, respectively, while minimally impacting the ensemble period. This provides unprecedented control over the spatial parameters of large-scale nanoparticle ensembles for plasmonic and etching-mask applications where a particular particle size and spacing are desired. Due to the simplicity of the technique and its area scalability, the cyclic deposition/dewetting process is shown here to be a method that can be easily scaled up to apply to large-area (up to meter-size) applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Validation of a comprehensive first-principles-based framework for predicting the performance of future stellarators

This paper presents the validation of the GENE-KNOSOS-Tango framework for recovering both the steady-state plasma profiles in the considered radial domain and selected turbulence trends in a stellarator. This framework couples the gyrokinetic turbulence code GENE, the neoclassical transport code KNOSOS, and the transport solver Tango in a multi-timescale simulation feedback loop. Ion-scale kinetic-electron and electron-scale adiabatic-ion flux-tube simulations were performed to evolve the density and temperature profiles for four OP1.2b W7-X scenarios. The simulated density and temperature profiles showed good agreement with the experimental data using a reasonable set of boundary conditions. Equally important was the reproduction of observed trends for several turbulence properties, such as density fluctuations and turbulent heat diffusivities. Key effects were also touched upon, such as electron-scale turbulence and the neoclassical radial electric field shear. The validation of the GENE-KNOSOS-Tango framework enables credible predictions of physical phenomena in stellarators and reactor performance based on a given set of edge parameters.

Gyrokinetic simulations↗