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All sources NASA NTRS DOE OSTI

DOE OSTI2022

A reaction mechanism for plasma electrolysis of AgNO 3 forming silver nanoclusters and nanoparticles

In plasma-driven solution electrolysis (PDSE), gas-phase plasma-produced species interact with an electrolytic solution to produce, for example, nanoparticles. An atmospheric pressure plasma jet (APPJ) directed onto a liquid solution containing a metallic salt will promote reduction of metallic ions in solution, generating metallic clusters that nucleate to form nanoparticles. In this article, results from a computational investigation are discussed of a PDSE process in which a radio-frequency APPJ sustained in helium impinges on a silver nitrate solution, resulting in growth of silver nanoparticles. A reaction mechanism was developed and implemented in a global plasma chemistry model to predict nanoparticle growth. To develop the reaction mechanism, density functional theory was used to generate probable silver growth pathways up to Ag 9 . Neutral clusters larger than Ag 9 were classified as nanoparticles. Kinetic reaction rate coefficients for thermodynamically favorable growth pathways were estimated based on an existing, empirically determined base reaction mechanism for smaller Ag particle interactions. These rates were used in conjunction with diffusion-controlled reaction rate coefficients that were calculated for other Ag species. The role of anions in reduction of Agn ions in forming nanoparticles is also discussed. Oxygen containing impurities or admixtures to the helium, air entrainment into the APPJ, and dissociation of saturated water vapor above the solution can produce additional reactive oxygen species in solution, resulting in the production of anions and O 2 – in particular. For a given molarity, delivering a sufficient fluence of reducing species will produce similar nanoparticle densities and sizes for all applied power levels. In conclusion, comparisons are made to alternate models for nanoparticle formation, including charged nanoparticles and use of direct current plasmas.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Solutal Convection Around Growing Protein Crystal and Diffusional Purification in Space

This work theoretically addressed two subjects: 1) onset of convection, 2) distribution of impurities. Onset of convection was considered analytically and numerically. Crystal growth was characterized by slow surface incorporation kinetics, i.e. growth kinetic coefficient beta (cm/s) small as compared to the typical bulk diffusion rate, D(sub 1)/h, where D(sub 1) is diffusivity of major crystallizing protein and h is the crystal size. Scaling type analysis predicted two laws on how the convection rate, v, essentially the Peclet number, Pe exactly equal to vh/D(sub 1), depends on dimensionless kinetic coefficient a exactly equal to beta h/D(sub 1). Namely: Pe = C(sub 2/5)(aRa(sup 2/5)) and Pe = C(sub 1) aRa. Here, Reynolds number Ra = rho(sub 1)(sup 0)gh(sup 3)(rho(sub p) - rho(sub w))/rho(sup p)rho(sub 1)vD(sub 1), v being solution viscosity. The constants C(sub 2/5), exactly equal to 0.28 and C(sub 1) exactly equal to 10(exp -2) found from the full scale computer simulation for a cylindrical crystal inside big cylindrical vessel. The linear boundary conditions connecting protein and impurity concentration at the interface with the flux to/from the interface was applied. No-slip condition for Navier-Shocker equations was employed. With these conditions, flow and concentration distributions were calculated. Validity of the Pe(Ra) dependencies follows for wide range of parameters for which numerical calculations have been accomplished and presented by various points.

Chernov, A. A.↗

NASA NTRS2017

Solidification and Morphological Evolution of Al-Si Eutectics in Convector-Diffusive Conditions

The Al-Si material system is an important and has been studied for over half century with a focus on industrial applications in high strength and high conductivity alloys. A great deal of researches have been focused on controlling the morphology and hence performance through the addition of small impurities and by processing conditions. Most of the structure-property correlations are based on the post solidified micromorphology and growth conditions. This material system is unique and has been explored for heat spreader, controlling coefficient of expansion by adjusting composition of silicon and in designing composites. The Al-Si system is very interesting system for understanding the dendritic (Al-rich side) eutectic transition. Recently this system has been of great interest because of its applications in designing heat spreader, low temperature flux to grow SiC large substrates and in controlling the coefficient of expansion of Al-based alloys. We have performed extensive experiments to understand eutectic transition and to understand the morphological evolution in presence of impurities. We will discuss the results of dendritic transition into faceted long grains in convector-diffusive conditions. In this presentation we will present morphological transition in presence of carbon impurity and development of novel morphology.

Singh, N. B.↗

DOE OSTI2020

Dependence of the impurity transport on the dominant turbulent regime in ELM-y H-mode discharges on the DIII-D tokamak

Laser blow-off injections of aluminum and tungsten have been performed on the DIII-D tokamak to investigate the variation of impurity transport in a set of dedicated ion and electron heating scans with a fixed value of the external torque. The particle transport is quantified via the Bayesian inference method, which, constrained by a combination of a charge exchange recombination spectroscopy, soft X-ray measurements, and VUV spectroscopy provides a detailed uncertainty quantification of transport coefficients. Contrasting discharge phases with a dominant electron and ion heating reveal 3-fold drop in the impurity confinement time and order of magnitude increase in midradius impurity diffusion, when additional electron heating is applied. Further, the calculated stationary aluminum density profiles reverse from peaked in electron heated to hollow in the ion heated case, following a similar trend as electron and carbon density. Comparable values of a core diffusion have been observed for W and Al ions, while differences in the propagation dynamics of these impurities are attributed to pedestal and edge transport. Modeling of the core transport with non-linear gyrokinetics code CGYRO, significantly underpredicts the magnitude of the variation in Al transport. Diffusion increases 3-times steeper with additional electron heat flux and 10-times lower diffusion is observed in ion heated case than predicted by the modeling. Here, the CGYRO model quantitatively matches the increase of the Al diffusion when approaching the linear threshold for the transition from the ion temperature gradient (ITG) to trapped electron mode (TEM).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Turbulent drifts of impurity ions as an explanation for anomalous radial transport in the far-SOL of DIII-D

Abstract Successful fusion reactor operation relies on minimal core contamination by impurities, otherwise too much power may be radiated and harm performance. This requires reliable predictions of impurity transport from the scrape-off layer (SOL) into the core, beyond the traditional ‘anomalous’ diffusion approach. We report a set of far-SOL tungsten transport simulations that demonstrate the role of turbulent drifts on radial impurity transport. A turbulent plasma background is simulated using the gyrokinetic SOL code Gkeyll. Tungsten ions are followed within the plasma background using only their drifts. We find that tungsten tends to travel radially outwards with velocities between v r = 300–1200 m s −1 primarily due to polarization drift. We also extract an anomalous radial diffusion coefficient that varies from D r anom = 5–20 m 2 s −1 . These results are compared to and agree with previous interpretive modeling results. We also show how the turbulent polarization drift can transport some tungsten ions from the wall inwards with effective pinch velocities up to 10 000 m s −1 . We conclude that turbulent drifts are a likely explanation for historically anomalous radial impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Simulation of the SPARC plasma boundary with the UEDGE code

Here in this work, the UEDGE edge transport code is used to examine conditions in the SPARC divertor and edge plasma for various levels of carbon impurity and power from the core (P SOL ). A double-null magnetic configuration is simulated assuming up-down symmetry in geometry and physics. The anomalous heat and particle transport coefficients are tuned to match empirical predictions for SPARC's midplane density profiles, target plate heat flux profiles, and inner/outer divertor power sharing. Convective transport is included on the low-field side, while on the high-field side the transport is modeled as purely diffusive. Hydrogen neutrals are modeled as a fluid with inertial effects, and a carbon impurity is included using the fixed-fraction model. We find that detachment induced by impurity seeding could significantly reduce the heat flux to the divertor surfaces in the SPARC tokamak. At P SOL = 28 MW (the value predicted for SPARC's full-power H-mode scenario) cases with both divertor legs detached were obtained with a carbon impurity fraction between 0.3%–1.4%, far below Z eff limits for SPARC. When the plasma in the outer leg is detached, the peak heat flux density perpendicular to the target plate is below 1 MW m -2 , electron and ion temperatures are less than 1.5 eV, and momentum detachment is observed. However, the detachment state is found to be sensitive to the side-wall boundary conditions, the level of neutral pumping, and the target plate tilt. Finally, a broadly similar SOLPS simulation of SPARC is used to assess the appropriateness of the simpler impurity and neutral models used in UEDGE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

The role of B T -dependent flows on W accumulation at the edge of the confined plasma

Abstract Near-separatrix impurity accumulation between the crown and the outer midplane of tokamaks is a common feature in results from codes such as SOLPS-ITER and DIVIMP; however, experimental evidence of accumulation has only recently been obtained and is reported here. The codes find that the poloidal distribution of impurity ions in the scrape-off layer (SOL) depends primarily on toroidal field ( B T )-dependent parallel flow patterns of the background plasma and the parallel ion temperature gradient (∇ ‖ T ion ) force. Experimentally, Mach probes used in L-mode plasmas with favorable (for H-mode access) B T measure fast ( M ∼ 0.3–0.5) inner-target-directed (ITD) background plasma flows at the crown of single-null discharges. This study reports a set of DIVIMP simulations for two similar H-mode discharges from the DIII-D W metal rings campaign differing primarily in B T -direction to assess the effect that fast ITD flows have on the distribution of W ions in the SOL. It is found that for imposed ITD flows of M = 0.3, W ions that otherwise accumulate due to the ∇ ‖ T ion -force are largely flushed out. It is also found that doubling the radial diffusion coefficient from 0.3 to 0.6 m 2 s −1 prevents accumulation due to rapid cross-field transport into the far-SOL, where background plasma flows drain W ions to the divertors. Far-SOL W distributions from DIVIMP are then used to specify input to the impurity transport code 3DLIM, which is used to interpretively model collector probe (CP) deposition patterns measured in the ‘wall-SOL’. It is demonstrated that the deposition patterns are consistent with the DIVIMP predictions of near-SOL accumulation for the unfavorable- B T direction, and little/no accumulation for the favorable- B T direction. The wall-SOL CPs have thus provided the first experimental evidence, albeit indirect, of near-SOL W accumulation—finding it occurs for the unfavorable- B T direction only. For the favorable- B T direction, fast flows can largely prevent accumulation from occurring.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Quantitative nanoscale tracking of oxygen vacancy diffusion inside single ceria grains by in situ transmission electron microscopy

Oxygen vacancy formation and migration in ceria is critical to its electrochemical and catalytic properties in systems for chemical and energy transformation, but its quantification is rather challenging especially at atomic-scale because of disordered distribution. Here we report a rational approach to track oxygen vacancy diffusion in single grains of pure and Sm-doped ceria at -20 °C to 160 °C using in situ (scanning) transmission electron microscopy ((S)TEM). To create a gradient in oxygen vacancy concentration, a small region (~30 nm in diameter) inside a ceria grain is reduced to the C-type CeO 1.68 phase by the ionization or radiolysis effect of a high-energy electron beam. The evolution in oxygen vacancy concentration is then mapped through lattice expansion measurement using scanning nano-beam diffraction or 4D STEM at a spatial resolution better than 2 nm; this allows direct determination of local oxygen vacancy diffusion coefficients in a very small domain inside pure and Sm-doped ceria at different temperatures. Further, the activation energies for oxygen transport are determined to be 0.59, 0.66, 1.12, and 1.27 eV for pure CeO 2 , Ce 0.94 Sm 0.06 O 1.97 , Ce 0.89 Sm 0.11 O 1.945 , and Ce 0.8 Sm 0.2 O 1.9 , respectively, implying that activation energy increases due to impurity scattering. The results are qualitatively supported by density functional theory (DFT) calculations. In addition, our in situ TEM investigation reveals that dislocations impede oxygen vacancy diffusion by absorbing oxygen vacancies from the surrounding areas and pinning them locally. With more oxygen vacancies absorbed, dislocations show extended strain fields with local tensile zone sandwiched between the compressed ones. Therefore, dislocation density should be reduced in order to minimize the resistance to oxygen vacancy diffusion at low temperatures.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Protein crystals and their growth

Recent results on the associations between protein molecules in crystal lattices, crystal-solution surface energy, elastic properties, strength, and spontaneous crystal cracking are reviewed and discussed. In addition, some basic approaches to understanding the solubility of proteins are followed by an overview of crystal nucleation and growth. It is argued that variability of mixing in batch crystallization may be a source of the variation in the number of crystals ultimately appearing in the sample. The frequency at which new molecules join a crystal lattice is measured by the kinetic coefficient and is related to the observed crystal growth rate. Numerical criteria used to discriminate diffusion- and kinetic-limited growth are discussed on this basis. Finally, the creation of defects is discussed with an emphasis on the role of impurities and convection on macromolecular crystal perfection.

Review↗

NASA NTRS2004

Protein Crystals and their Growth

Recent results on binding between protein molecules in crystal lattice, crystal-solution surface energy, elastic properties and strength and spontaneous crystal cracking are reviewed and discussed in the first half of this paper (Sea 2-4). In the second par&, some basic approaches to solubility of proteins are followed by overview on crystal nucleation and growth (Sec 5). It is argued that variability of mixing in batch crystallization may be a source for scattering of crystal number ultimately appearing in the batch. Frequency at which new molecules join crystal lattice is measured by kinetic coefficient and related to the observable crystal growth rate. Numerical criteria to discriminate diffusion and kinetic limited growth are discussed on this basis in Sec 7. In Sec 8, creation of defects is discussed with the emphasis on the role of impurities and convection on macromolecular crystal I;erfection.

Chernov, A. A.↗

DOE OSTI2023

The physics basis to integrate an MHD stable, high-power hybrid scenario to a cool divertor for steady-state reactor operation

Abstract Coupling a high-performance core to a low heat flux divertor is a crucial step for ITER and a Fusion Pilot Plant or DEMO. Experiments in DIII-D recently expanded the steady-state hybrid scenario to high density and divertor impurity injection to study the feasibility of a radiating mantle solution. This work presents the physics basis for trade-offs between density, current drive and stability to tearing modes (TMs) at high β. EC power is crucial to tailor the plasma profiles into a passively stable state, and to eject impurities from the core. Off-axis EC depositions decrease the heating efficiency, but calculated electron heat transport coefficients show that this effect is partially mitigated by improved confinement inside the EC deposition. Additionally, the reduction in pressure is recovered by increasing the density. This favourable scaling of confinement with density was observed in high power plasmas for years, and this work provides a comprehensive explanation. ELITE predictions indicate that a path in peeling-ballooning stability opens up for certain conditions of density, power, q 95 and shaping, allowing the edge pressure to continue increasing without encountering a limit. In the core, calculated anomalous fast-ion diffusion coefficients are consistent with density fluctuation measurements in the toroidicity-induced Alfvén eigenmode range, showing that smaller fast-ion losses contribute to the enhanced confinement at high density. The edge integration study shows that divertor heat loads can be reduced with Ne and Ar injection, but this eventually triggers a cascade of n = 1, 2, 3 core TMs. We can now show that impurity radiation in the core is small and it is not the cause for the drop in confinement at high Ar and Ne injection rates. The overlap between the core TMs is consistent with the loss of pressure as estimated by the Belt model for the coupled rational surfaces. Optimization of these trade-offs has achieved plasmas with sustained H 98y2 = 1.7, f GW = 0.7 and ∼85% mantle radiation. The scenario and its variations at higher density and on- vs off-axis EC heating has been studied as a candidate for an integrated solution for several reactor designs, such as ITER, ARC, and the ARIES-ACT1 case, showing promising results in terms of fusion power and gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Fully generalized, turbulent trace impurity transport with Gkeyll and Flan in the DIII-D far-SOL

The Monte Carlo trace impurity turbulent transport code Flan is introduced for the first time. Flan follows impurities in a turbulent background plasma from Gkeyll using the Lorentz force to resolve the full particle gyro orbit. Collisions are handled using the Nanbu collision algorithm (Nanbu 1997 Phys. Rev. E 55 4642–52), and ionization/recombination is handled via ADAS coupling. The far-SOL of a generic DIII-D L-mode is simulated with and without the collision model to show how collisions affect radial tungsten transport. Anomalous diffusion coefficient (D r ) and pinch velocity (v p ) profiles are extracted from fits to the results. With collisions, D r and v p are between 0–1.0 m 2 s −1 and −100–100 m s −1 , respectively. Without collisions, D r and v p are between 0–0.3 m 2 s −1 and −50–50 m s −1 , respectively. Exponential fits to the radial W density profiles and experimental data from W deposition along a collector probe are in good agreement, demonstrating Flan as a useful interpretive modeling tool. Additional simulations show that impurity transport away from the wall increases with atomic number, though it is not clear why. Flan has the potential to better interpret existing data and improve reactor scale predictions of core contamination because the underlying physics model is very general and does not rely on arbitrary user-defined transport coefficients.

DIII-D↗

DOE OSTI2022

Tritium diffusion and formation in the bulk and defective surface of γ-LiAlO2 pellets: First-principles investigation

In tritium-producing burnable absorber rods (TPBAR), γ-LiAlO2 is used in the form of an annular ceramic pellet enriched with the 6Li isotope. When irradiated in a pressurized water reactor (PWR), the 6Li pellets absorb neutrons and produce tritium (3H) through 6Li + n 3H + α. The 3H chemically reacts with the metal getter where it is captured and leads to formation of a metal hydride. For TPBARs to enable effective tritium production in PWRs, we investigated the 3H diffusion pathways in the bulk and surface of γ-LiAlO2 with different concentrations of lithium defects. The calculated results for bulk and low-index surfaces, thermal conductivity, 3H activation energy barriers, and the 3H diffusion coefficients in γ-LiAlO2 are in good agreement with the available experimental values. In the bulk, our results show that the smallest activation energy barrier is 0.63 eV for substitutional 3H diffusion with a diffusion coefficient of 3.25x10-12 m2/s. After 3H diffused from bulk to the surface, it could form different species (such as 3H2, 3H2O, C3H4) depending on the surface structure, vacancy types and the impurity carbon. Our results indicate that the 3H2 is the main product from γ-LiAlO2 pellets. As the number of VLi vacancies and 3H atoms increases under irradiation (3H-rich condition), 3H2O release could increase from the surface of γ-LiAlO2 pellets.

Jia, Ting↗

NASA NTRS2000

Direct Visualization of an Impurity Depletion Zone

When a crystal incorporates more impurity per unit of its volume than the impurity concentration in solution, the solution in vicinity of the growing crystal is depleted with respect to the impurity I,2. With a stagnant solution, e. g. in microgravity or gels, an impurity depletion zone expands as the crystal grows and results in greater purity in most of the outer portion of the crystal than in the core. Crystallization in gel provides an opportunity to mimic microgravity conditions and visualize the impurity depletion zone. Colorless, transparent apoferritin (M congruent to 450 KDa) crystals were grown in the presence of red holoferritin dimer as a microheterogeneous impurity (M congruent to 900 KDa) within agarose gel by counterdiffusion with Cd(2+) precipitant. Preferential trapping of dimers, (distribution coefficient K = 4 (exp 1,2)) results in weaker red color around the crystals grown in the left tube in the figure as compared to the control middle tube without crystals. The left and the middle tubes contain colored ferritin dimers, the right tube contains colored trimers. The meniscus in the left tube separate gel (below) and liquid solution containing Cd(2+) (above). Similar solutions, though without precipitants, were present on top of the middle and right tube allowing diffusion of dimers and trimers. The area of weaker color intensity around crystals directly demonstrates overlapped impurity depletion zones.

Chernov, Alex A.↗

DOE OSTI2025

Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations

This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.

Cluster dynamics↗

DOE OSTI2020

Wear Performance of incoloy 800HT and inconel 617 in various surface conditions for high-temperature gas-cooled reactor components

Incoloy™ 800HT and Inconel™ 617 are primary candidate structural materials for high-temperature gas-cooled reactors (HTGRs). Impurities (e.g., H 2 O, CH 4 ) in the coolant induce corrosion reactions that affect tribological behavior. We investigate the high-temperature tribological performance of the alloys under surface conditions including: conditioned in H 2 O-containing helium at elevated temperatures, hardened via the carbon-diffusion Kolsterising® treatment, and conditioned after hardening. Initial friction coefficients and volume removed serve as metrics for wear performance. In this work, we find that wear mechanisms including scuffing, glaze-oxide formation, and oxide-layer wear and break-through are governed by surface hardness, chemistry, and applied load. The formation of a glaze-oxide layer is achieved with an oxide of sufficient mechanical integrity if the oxide-substrate interface is strong and the load is low.

42 ENGINEERING↗

DOE OSTI2022

Thermal properties of field-assisted-sintered SiCN–Y 2 O 3 composites

Polymer-derived amorphous SiCN has excellent high-temperature stability and properties. To reduce the shrinkage during pyrolysis and to improve the high-temperature oxidation resistance, Y 2 O 3 was added as a filler. In this study, polymer-derived SiCN–Y 2 O 3 composites were fabricated by mixing a polymeric precursor of SiCN with Y 2 O 3 submicron powders in different ratios. The mixtures were cross-linked and pyrolyzed in argon. SiCN–Y 2 O 3 composites were processed using field-assisted sintering technology at 1350°C for 5 min under vacuum. Dense SiCN–Y 2 O 3 composite pellets were successfully made with relative density higher than 98% and homogeneous microstructure. Due to low temperature and short time of the heat-treatment, the grain growth of Y 2 O 3 was substantially inhibited. The Y 2 O 3 grain size was ~1 μm after sintering. The composites’ heat capacity, thermal diffusivity, and thermal expansion coefficients were characterized as a function of temperature. The thermal conductivity of the composites ceramics decreased as the amount of amorphous SiCN increased and the coefficient of thermal expansion (CTE) of the composites increased with Y 2 O 3 content. However, the thermal conductivity and CTE did not follow the rule of mixture. This is likely due to the partial oxidation of SiCN and the resultant impurity phases such as Y 2 SiO 5 , Y 2 Si 2 O 7 , and Y 4.67 (SiO 4 ) 3 O.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Thermophysical properties of FLiBe using moment tensor potentials

Fluoride salts are prospective materials for applications in some next-generation nuclear reactors and their thermophysical properties at various conditions are of interest. Experimental measurement of the properties of these salts is often difficult and, in some cases, unfeasible due to challenges from high temperatures, impurity control, and corrosivity. Therefore, accurate theoretical methods are needed for fluoride salt property prediction. In this work, we used moment tensor potentials (MTP) to approximate the potential energy surface of eutectic FLiBe (66.6% LiF – 33.3% BeF2) predicted by the ab initio (DFT-D3) method. Here, we then used the developed potential and molecular dynamics to obtain several thermophysical properties of FLiBe, including radial distribution functions, density, self-diffusion coefficients, thermal expansion, specific heat capacity, bulk modulus, viscosity, and thermal conductivity. Our results show that the MTP potential approximates the potential energy surface accurately and the overall approach yields very good agreement with experimental values. The converged fitting can be obtained with less than 600 configurations generated from DFT calculations, which data can be generated in just 1200 core hours on today's typical processors. The MTP potential is faster than many machine learning potentials and about one order of magnitude slower than widely used empirical molten salt potentials such as Tosi/Fumi.

36 MATERIALS SCIENCE↗