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DOE OSTI2025

A snapshot of high-entropy alloy processing techniques and their effects on resulting mechanical properties

High-entropy alloys (HEAs) exhibit exceptional strength, corrosion resistance, and thermal stability, making them promising candidates for nuclear, aerospace, and other extreme applications. While most prior work has focused on compositional design, manufacturing techniques themselves can alter microstructure and mechanical properties as dramatically as alloy chemistry. This review compiles and compares the effects of processing routes—including arc melting, induction melting, mechanical alloying with spark plasma sintering, and additive manufacturing—on the structure and properties of HEAs. Quantitative comparisons highlight, for example, that SPS-processed alloys can achieve ∼20–45 % higher yield and tensile strength than arc-melted counterparts, while Bridgman solidification produces nearly single-crystal structures with elongation to failure exceeding 80 %. Additive manufacturing routes such as selective laser melting offer fine microstructures but also introduce anisotropy and porosity, leading to yield strengths spanning 100–600 MPa for the same composition. By synthesizing such results, this review provides actionable insight into how processing routes interact with HEA core effects (high entropy, lattice distortion, sluggish diffusion, and cocktail effect) to determine performance, thereby offering a practical guide for optimizing manufacturing strategies.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Scalable Screening of Soft Matter: A Case Study of Mixtures of Ionic Liquids and Organic Solvents

Room-temperature ionic liquids (RTILs) are a class of organic salts that are liquid at room temperature. Their physiochemical properties, including low vapor pressure and wide electrochemical stability window, have expedited their use as electrolytes in many electrochemical applications; yet, the slow transport properties of many RTILs have limited their utility in some applications. This issue is often mitigated by solvating ionic liquids in neutral organic solvents. To date, however, solvent interactions have only been explored for a small number of solvents, particularly acetonitrile and propylene carbonate, at only a few compositions. Here, we use molecular dynamics simulations in the context of a computational screening approach to study mixtures of ionic liquids in many different solvents at a range of concentrations. Building on prior work, we again find that ionic liquid diffusivity increases monotonically with greater solvent concentration. In contrast to prior work, we find that pure solvent diffusivity, not polarity, is the most influential solvent property on mixture behavior. We also explore the concentration dependence of ionic conductivity and find maxima at intermediate concentrations. Experimental conductivity measurements, inspired by the computational screening study, support this observation with qualitatively consistent results. These results can further guide the selection of solvents for electrochemical applications of RTILs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Access and limits of RMP ELM suppression with n = 1 fields in DIII-D

This work reports on DIII-D experiments aimed at extending resonant magnetic perturbation (RMP) suppression of edge localized modes (ELMs) to n = 1 fields, where n is the toroidal mode number. Modeling of the 3D ideal MHD plasma response to the RMPs using the GPEC code is used to quantify edge and core resonant fluxes, guiding experimental strategies to increase plasma resilience against core error field penetration, optimize multicoil phasing, and explore higher q 95 operation. In DIII-D, ELM mitigation is regularly observed across a wide range of n = 1 RMP scenarios. A ∼100 ms phase of complete ELM suppression was achieved at q 95 ∼ 3.9 using an odd-parity coil configuration. The suppressed phase exhibited clear signatures of RMP ELM suppression, including the elimination of Dα spikes, increased pedestal rotation, enhanced magnetic response, and elevated broadband density turbulence. An optimized coil configuration for edge-to-core resonant flux did show increased edge resonance indicated by increased density pumpout, but did not yield RMP ELM suppression. At q 95 ∼ 5.1, a bifurcation to a grassy-like ELM regime occurred, while large type-I ELMs persisted. These results demonstrate progress in experimental access to n = 1 RMP ELM suppression in DIII-D, motivating further study for robust access. This work also highlights the potential role of 3D edge stability as well as rational surface alignment in RMP ELM suppression access, which has important implications for the use of low-n RMPs in future reactor-scale devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

Evaporite Caprock Integrity. An experimental study of reactive mineralogy and pore-scale heterogeneity during brine-CO 2 exposure

Characterization and geochemical data are presented from a core-flooding experiment on a sample from the Three Fingers evaporite unit forming the lower extent of caprock at the Weyburn-Midale reservoir, Canada. This low-permeability sample was characterized in detail using X-ray computed microtomography before and after exposure to CO 2 -acidified brine, allowing mineral phase and voidspace distributions to be quantified in three dimensions. Solution chemistry indicated that CO 2 -acidified brine preferentially dissolved dolomite until saturation was attained, while anhydrite remained unreactive. Dolomite dissolution contributed to increases in bulk permeability through the formation of a localized channel, guided by microfractures as well as porosity and reactive phase distributions aligned with depositional bedding. An indirect effect of carbonate mineral reactivity with CO 2 -acidified solution is voidspace generation through physical transport of anhydrite freed from the rock matrix following dissolution of dolomite. The development of high permeability fast pathways in this experiment highlights the role of carbonate content and potential fracture orientations in evaporite caprock formations considered for both geologic carbon sequestration and CO 2 -enhanced oil recovery operations.

02 PETROLEUM↗

DOE OSTI2015

Explicitly representing soil microbial processes in Earth system models: Soil microbes in earth system models

Microbes influence soil organic matter (SOM) decomposition and the long-term stabilization of carbon (C) in soils. Herein, we contend that by revising the representation of microbial processes and their interactions with the physicochemical soil environment, Earth system models (ESMs) may make more realistic global C cycle projections. Explicit representation of microbial processes presents considerable challenges due to the scale at which these processes occur. Thus, applying microbial theory in ESMs requires a framework to link micro-scale process-level understanding and measurements to macro-scale models used to make decadal- to century-long projections. Here, we review the diversity, advantages, and pitfalls of simulating soil biogeochemical cycles using microbial-explicit modeling approaches. We present a roadmap for how to begin building, applying, and evaluating reliable microbial-explicit model formulations that can be applied in ESMs. Drawing from experience with traditional decomposition models we suggest: (1) guidelines for common model parameters and output that can facilitate future model intercomparisons; (2) development of benchmarking and model-data integration frameworks that can be used to effectively guide, inform, and evaluate model parameterizations with data from well-curated repositories; and (3) the application of scaling methods to integrate microbial-explicit soil biogeochemistry modules within ESMs. With contributions across scientific disciplines, we feel this roadmap can advance our fundamental understanding of soil biogeochemical dynamics and more realistically project likely soil C response to environmental change at global scales.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Structure of the Cyanuric Acid Hydrolase TrzD Reveals Product Exit Channel

Cyanuric acid hydrolases are of industrial importance because of their use in aquatic recreational facilities to remove cyanuric acid, a stabilizer for the chlorine. Degradation of excess cyanuric acid is necessary to maintain chlorine disinfection in the waters. Cyanuric acid hydrolase opens the cyanuric acid ring hydrolytically and subsequent decarboxylation produces carbon dioxide and biuret. In the present study, we report the X-ray structure of TrzD, a cyanuric acid hydrolase from Acidovorax citrulli. The crystal structure at 2.19 Å resolution shows a large displacement of the catalytic lysine (Lys163) in domain 2 away from the active site core, whereas the two other active site lysines from the two other domains are not able to move. The lysine displacement is proposed here to open up a channel for product release. Consistent with that, the structure also showed two molecules of the co-product, carbon dioxide, one in the active site and another trapped in the proposed exit channel. Previous data indicated that the domain 2 lysine residue plays a role in activating an adjacent serine residue carrying out nucleophilic attack, opening the cyanuric acid ring, and the mobile lysine guides products through the exit channel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Thermo-Mechanical Modeling and Evaluation of the Cracking Response of Additively Manufactured Monolithic SiC Lattice Structures Subjected to Laser Heating

Increasing operating temperatures of solar receivers is paramount to the efficiency of concentrated solar thermal (CST) and solar power (CSP) systems. Owing to its high temperature stability combined with excellent thermal and optical properties, SiC has been the material of choice for application in high-temperature solar receivers. The state-of-the-art SiC volumetric concentrating solar air receivers such as honeycomb design have been demonstrated in field tests to achieve exit air temperatures approaching 800oC. However, successful application of CST systems for decarbonization requires significant increase in temperature capability of SiC receiver technology. Supported by an award from the Solar Technology Office (SETO), US Department of Energy (DOE), GE Research in collaboration with Heliogen Holdings Inc, is engaged in the development of ultra-High Operating Temperature SiC-matrix Solar Thermal Air Receiver (HOTSSTAR) enabled by additive manufacturing. The program objective is to design and to demonstrate a techno-economically viable SiC air receiver technology to achieve exit air temperature of 1100oC for CST applications. This report summarizes the learnings of a computational study on additively manufactured SiC lattice structures subjected to laser heating. The results from this study aim to help guide the design of a SiC receiver through a better understanding of lattice structure geometric parameters and their implications on the cracking response of the structure. In the study, a heat flux was applied to the surface of a 2”-diameter cylindrical lattice structure to simulate a 4kW CO2 laser. The resulting temperature distribution was applied to a structural model to approximate the stress distribution within the lattice structure and a Weibull analysis was performed to gain insight into the probability of failure and to evaluate the cracking response of the structure. With this approach, the influence of lattice density on temperature, stress, and probability of failure was explored for two different lattice beam spacings. A discussion on modeling assumptions, a comparison with experimental results, and an evaluation of the lattice cracking response is provided.

14 SOLAR ENERGY↗

DOE OSTI2025

Machine learned potential for high-throughput phonon calculations of metal—organic frameworks

Metal–organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and mechanical stability, remains challenging due to the large number of atoms per unit cell, making traditional Density Functional Theory (DFT) methods impractical for high-throughput screening. Recent advances in machine learning potentials have led to foundation atomistic models, such as MACE-MP-0, that accurately predict equilibrium structures but struggle with phonon properties of MOFs. In this work, we developed a workflow for computing phonons in MOFs within the quasi-harmonic approximation with a fine-tuned MACE model, MACE-MP-MOF0. The model was trained on a curated dataset of 127 representative and diverse MOFs. The fine-tuned MACE-MP-MOF0 improves the accuracy of phonon density of states and corrects the imaginary phonon modes of MACE-MP-0, enabling high-throughput phonon calculations with state-of-the-art precision. The model successfully predicts thermal expansion and bulk moduli in agreement with DFT and experimental data for several well-known MOFs. These results highlight the potential of MACE-MP-MOF0 in guiding MOF design for applications in energy storage and thermoelectrics.

Elena, Alin Marin↗

DOE OSTI2018

Multi-scale theory-assisted nano-engineering of plasmonic-organic hybrid electro-optic device performance

Multi-scale (correlated quantum and statistical mechanics) modeling methods have been advanced and employed to guide the improvement of organic electro-optic (OEO) materials, including by analyzing electric field poling induced electro-optic activity in nanoscopic plasmonic-organic hybrid (POH) waveguide devices. The analysis of in-device electro-optic activity emphasizes the importance of considering both the details of intermolecular interactions within organic electro-optic materials and interactions at interfaces between OEO materials and device architectures. Dramatic improvement in electro-optic device performance--including voltage-length performance, bandwidth, energy efficiency, and lower optical losses have been realized. These improvements are critical to applications in telecommunications, computing, sensor technology, and metrology. Multi-scale modeling methods illustrate the complexity of improving the electro-optic activity of organic materials, including the necessity of considering the trade-off between improving poling-induced acentric order through chromophore modification and the reduction of chromophore number density associated with such modification. Computational simulations also emphasize the importance of developing chromophore modifications that serve multiple purposes including matrix hardening for enhanced thermal and photochemical stability, control of matrix dimensionality, influence on material viscoelasticity, improvement of chromophore molecular hyperpolarizability, control of material dielectric permittivity and index of refraction properties, and control of material conductance. Consideration of new device architectures is critical to the implementation of chipscale integration of electronics and photonics and achieving the high bandwidths for applications such as next generation (e.g., 5G) telecommunications.

Engineering↗

DOE OSTI2019

U.S. Fusion D-Li Neutron Irradiation Facility: Fusion Prototypic Neutron Source (FPNS) Technology Study

A primary engineering challenge for the realization of fusion energy involves the development of high-performance structural and plasma-facing materials with dimensional stability and resistance to neutron degradation of mechanical properties. The harsh fusion environment, including high levels of helium production and other transmutation products along with high operating temperatures, poses an extreme challenge for materials. Identifying materials that can withstand these conditions is a high priority for fusion energy research. Critical to resolving this gap in scientific understanding is developing a neutron source facility with the ability to mimic the extreme conditions in a fusion reactor. Working with the Department of Energy (DOE) Office of Fusion Energy Sciences (FES), Oak Ridge National Laboratory (ORNL) and the Virtual Laboratory for Technology (VLT) organized a workshop to discuss the need for a Fusion Prototypic Neutron Source (FPNS). [1] While there are a variety of uses for FPNS neutrons, the main driver of US interest is expanding the scientific understanding of materials degradation in the deuterium-tritium (D-T) fusion environment. FPNS will help build the scientific foundation required to enable design of a next step fusion device. Using specifications from previous projects as a guide, key parameters were agreed upon for a near term, moderate cost US facility that would be complementary to the more extensive plans of the International Fusion Materials Irradiation Facility (IFMIF). Types of facilities that could potentially meet those criteria were identified. A scoping study for three technologies was initiated to answer three critical questions: 1) Can the concept meet the key parameters, 2) What is the estimated cost, and 3) What is the estimated schedule. One approach selected for the scoping study is a D-Li stripping source similar to the design of the IFMIF but at a lower beam power and atomic displacement rate for cost and schedule reasons. The purpose of this report is to document the results of the D-Li stripping source option study, providing answers to the three questions. The approach to generating a fusion prototypic neutron source using a deuteron beam incident on a flowing lithium target has been studied for more than 40 years. As a result of the research and development recently executed primarily in Europe and Japan, the ability of this approach to meet key parameters (damage parameters, irradiation volume) outlined in the US workshop for a near-term, moderate cost fusion prototypic neutron source facility is not in doubt. The main question that must be answered is the cost of such a facility. As a result, a strong focus was placed on understanding alternatives for developing the facility and their relative costs. The project was broken into four components for the cost estimate: the ion source, accelerator, lithium target system, and conventional facilities. The cost of the accelerator is an important cost driver for the D-Li stripping concept. To fully understand the range of the accelerator cost, multiple alternatives were considered including normal conducting and superconducting linacs and the frequency of the radiofrequency quadrupole. Multiple previous design studies dating from 1989 through 2017 were examined (costs were escalated to 2019 dollars) and compared. After analysis, two options were selected for costing, one superconducting and one room temperature. We found similar project costs for the two accelerator options, on the order of $100M including design and project management but excluding contingency. Including everything except the conventional facilities, the estimate for the neutron source facility is estimated to be $220M without contingency. Additional significant costs for the facility are the conventional costs arising from the need to construct buildings for the accelerator and target facilities, bringing electrical power to the site including a new substation, and removing the heat from the facility using heat exchangers. While ORNL would oversee this work, much of the effort would be executed by contractors. Estimates for this effort was based on similar projects that are currently being executed at ORNL or were executed at ORNL in the recent past. The estimate for conventional facilities for the neutron facility is $173M without contingency, bringing the total project cost to $393M without contingency. With a 50% contingency, the estimated cost is $589M. The estimate range was established using guidance from the Association for the Advancement of Cost Engineering (AACE). Specifically, guidance from recommended practice 17R-97 provides insight on the expected accuracy range of estimates based on the degree of project definition and the position of the project in the stage-gate process or maturity timeline. An AACE Class 5 type estimate is appropriate for concept screening. The expected accuracy range includes a low end of -50% to -20% and a high end of +30% to +100% around the estimated cost. For the D-Li stripping neutron source, a -20% to +100% cost range was applied for a recommended cost range of $471M to $1,179M. Less emphasis was placed on determining the project schedule due to the fact that the project costs were large and may eliminate this option from consideration. The development of the accelerator facility may require on the order of five years without contingency. A more realistic schedule with contingency may be seven years. However, this estimate should be scrutinized in a preconceptual design activity if a more realistic estimate is needed. Finally, one lesson learned in this process is that the requirements for a near-term, moderate cost facility drives the alternative selection toward existing facilities and infrastructure. The D-Li stripping neutron source option requires a green field site due to the lack of existing buildings and infrastructure that can be reused for this effort. As a result, the conventional facilities costs are a significant fraction of the total facility cost. Other neutron source options where buildings, electrical power, and cooling infrastructure already exist may be able to meet the requirements for a near term, moderate cost facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2021

Framework for Coordinated Efforts in the Exploration of Volatiles in the South Polar Region of the Moon

The exploration of the lunar south polar region and the ground truthing of polar volatiles is one of the top priorities for several space agencies and private partners. Here we use Moon Mineralogy Mapper surficial water ice detections to investigate the location of water ice-bearing permanently shaded regions near the south pole. We extract a variety of parameters such as their temperature regime, slope, hydrogen content, number of ice detections, depth stability for water ice and dry ice, and mobility aspects. We identify 169 water ice-bearing PSRs and use their characteristics to identify sites that allow to access the highest abundances of volatiles, sites that can be visited to characterize the lateral or vertical distribution of volatiles (water ice and dry ice), and sites that allow for the fastest recovery of a scientifically interesting sample. Collectively, 37 PSRs are identified as sites of interest, including 11 that would address more than one mission objective and may be, for that reason, higher priority targets of exploration. These PSRs are found in Shoemaker, Faustini, Cabeus, Malapert, Nobile, Sverdrup, Wiechert J and Haworth craters, as well as 3 unnamed craters (PSRs 57, 120, 89). These sites are all located within 6 degrees of the south pole. We present case studies for a relatively short traverse mission (20 to 50 km) to PSR 89, a medium length traverse (~100 km) to Sverdrup 1, and a longer traverse (~300 km) to Cabeus that can serve as a guide in planning upcoming exploration missions.

Myriam Lemelin↗

DOE OSTI2018

Multi-scale theory-assisted nano-engineering of plasmonic-organic hybrid electro-optic device performance

Elder, Delwin L.↗

DOE OSTI2025

Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4–n SnS 4 Semiconductor Series

The search for new functional materials with tunable properties remains a central challenge in chemistry, particularly for applications in energy and electronics. In this work, we present a framework for predictive crystal design in alkali metal chalcogenides that enables controlled dimensional reduction of a parent covalent motif, yielding a broad range of electronic structures, which systematically evolve from one parent to the other. We present 11 new members of the A n Cu 4–n SnS 4 family (A = alkali metal; n = 0–4), which reduce the three-dimensional (3D) covalent network of Cu 4 SnS 4 into various 3D, 2D, 1D, and 0D [Cu 4–n SnS 4 ] n− motifs through the substitution of Cu with alkali metals of various radii. The end members of the family set the range in achievable band gaps at 0.99 eV for fully covalent Cu 4 SnS 4 (n = 0) and 3.38 eV for K 4 SnS 4 (n = 4) with 0D [SnS 4 ] n− tetrahedra. As the dimensionality of [Cu 4–n SnS 4 ] n− systematically reduces within A n Cu 4–n SnS 4 (n = 1–3), a stepwise increase in band gap energy occurs through a gradual decrease in the energy of the valence band maximum and an increase in the conduction band minimum, with an increase in the effective masses of charge carriers. Furthermore, irrespective of the alkali metal, the thermal stability decreases with decreasing [Cu 4–n SnS 4 ] n− dimensionality within the quaternary members. Most importantly, we demonstrate that predictable crystal structure and property evolution for a given composition space is possible by deriving a general formula based on substituting the covalent metals of a parent structure with alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

SAXS analysis of the intrinsic tenase complex bound to a lipid nanodisc highlights intermolecular contacts between factors VIIIa/IXa

Abstract The intrinsic tenase (Xase) complex, formed by factors (f) VIIIa and fIXa, forms on activated platelet surfaces and catalyzes the activation of factor X to Xa, stimulating thrombin production in the blood coagulation cascade. The structural organization of the membrane-bound Xase complex remains largely unknown, hindering our understanding of the structural underpinnings that guide Xase complex assembly. Here, we aimed to characterize the Xase complex bound to a lipid nanodisc with biolayer interferometry (BLI), Michaelis–Menten kinetics, and small-angle X-ray scattering (SAXS). Using immobilized lipid nanodiscs, we measured binding rates and nanomolar affinities for fVIIIa, fIXa, and the Xase complex. Enzyme kinetic measurements demonstrated the assembly of an active enzyme complex in the presence of lipid nanodiscs. An ab initio molecular envelope of the nanodisc-bound Xase complex allowed us to computationally model fVIIIa and fIXa docked onto a flexible lipid membrane and identify protein–protein interactions. Our results highlight multiple points of contact between fVIIIa and fIXa, including a novel interaction with fIXa at the fVIIIa A1–A3 domain interface. Lastly, we identified hemophilia A/B-related mutations with varying severities at the fVIIIa/fIXa interface that may regulate Xase complex assembly. Together, our results support the use of SAXS as an emergent tool to investigate the membrane-bound Xase complex and illustrate how mutations at the fVIIIa/fIXa dimer interface may disrupt or stabilize the activated enzyme complex.

Hematology↗

DOE OSTI2014

Development of an Advanced Simulator to Model Mobility Control and Geomechanics during CO 2 Floods

The simulator is an isothermal, three-dimensional, four-phase, compositional, equation-of–state (EOS) simulator. We have named the simulator UTDOE-CO2 capable of simulating various recovery processes (i.e., primary, secondary waterflooding, and miscible and immiscible gas flooding). We include both the Peng-Robinson EOS and the Redlich-Kwong EOS models. A Gibbs stability test is also included in the model to perform a phase identification test to consistently label each phase for subsequent property calculations such as relative permeability, viscosity, density, interfacial tension, and capillary pressure. Our time step strategy is based on an IMPEC-type method (implicit pressure and explicit concentration). The gridblock pressure is solved first using the explicit dating of saturation-dependent terms. Subsequently, the material balance equations are solved explicitly for the total concentration of each component. The physical dispersion term is also included in the governing equations. The simulator includes (1) several foam model(s) for gas mobility control, (2) compositional relative permeability models with the hysteresis option, (3) corner point grid and several efficient solvers, (4) geomechanics module to compute stress field as the result of CO 2 injection/production, (5) the format of commercial visualization software, S3graf from Science-soft Ltd., was implemented for user friendly visualization of the simulation results. All tasks are completed and the simulator was fully tested and delivered to the DOE office including a user’s guide and several input files and the executable for Windows Pcs. We have published several SPE papers, presented several posters, and one MS thesis is completed (V. Pudugramam, 2013) resulting from this DOE funded project.

02 PETROLEUM↗

DOE OSTI2022

A Facile Potential Hold Method for Fostering an Inorganic Solid-Electrolyte Interphase for Anode-Free Lithium-Metal Batteries

Anode-free lithium batteries are regarded as an ultimate form of high-energy-density lithium-ion batteries. Unfortunately, irreversible lithium loss during cycling plays a major role in degrading the overall cell performance in the anode-free configuration. To alleviate the deterioration, building a robust solid-electrolyte interface on an anode current collector is an indispensable requirement. Here, we present a facile in-situ electrochemical method of a potential hold during the first charge to guide more salt-derived (less solvent-derived) decomposition on the anode interface. Here we show the distinctive decomposition potential of lithium salts and ether/carbonate solvents, where the Li-solvation structures with salt contact-ion-pairs preferentially decompose to form LiF-rich and less organic components, leading to enhanced lithium Coulombic efficiency in Li||Cu cells as well as mitigating the capacity fade of Cu||LiFePO 4 and Cu||LiNi 0.8 Mn 0.1 Co 0.1 O 2 cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Predict-first experimental analysis using automated and integrated magnetohydrodynamic modeling

An integrated-modeling workflow has been developed in this paper for the purpose of performing predict-first analysis of transient-stability experiments. Starting from an existing equilibrium reconstruction from a past experiment, the workflow couples together the EFIT Grad-Shafranov solver [L. Lao et al., Fusion Sci. Technol. 48, 968 (2005)], the EPED model for the pedestal structure [P. B. Snyder et al., Phys. Plasmas 16, 056118 (2009)], and the NEO drift-kinetic-equation solver [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)] (for bootstrap current calculations) in order to generate equilibria with self-consistent pedestal structures as the plasma shape and various scalar parameters (e.g., normalized β, pedestal density, and edge safety factor [q 95 ]) are changed. These equilibria are then analyzed using automated M3D-C1 extended-magnetohydrodynamic modeling [S. C. Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to compute the plasma response to three-dimensional magnetic perturbations. This workflow was created in conjunction with a DIII-D experiment examining the effect of triangularity on the 3D plasma response. Several versions of the workflow were developed, and the initial ones were used to help guide experimental planning (e.g., determining the plasma current necessary to maintain the constant edge safety factor in various shapes). Subsequent validation with the experimental results was then used to revise the workflow, ultimately resulting in the complete model presented here. We show that quantitative agreement was achieved between the M3D-C1 plasma response calculated for equilibria generated by the final workflow and equilibria reconstructed from experimental data. A comparison of results from earlier workflows is used to show the importance of properly matching certain experimental parameters in the generated equilibria, including the normalized β, pedestal density, and q 95 . On the other hand, the details of the pedestal current did not significantly impact the plasma response in these equilibria. A comparison to the experimentally measured plasma response shows mixed agreement, indicating that while the equilibria are predicted well, additional analysis tools may be needed. In conclusion, we note the implications that these results have for the success of future predict-first studies, particularly the need for scans of uncertain parameters and for close collaboration between experimentalists and theorists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

The KATRIN superconducting magnets: Overview and first performance results

The KATRIN experiment aims for the determination of the effective electron anti-neutrino mass from the tritium beta-decay with an unprecedented sub-eV sensitivity. The strong magnetic fields, designed for up to 6 T, adiabatically guide β-electrons from the source to the detector within a magnetic flux of 191 Tcm 2 . A chain of ten single solenoid magnets and two larger superconducting magnet systems have been designed, constructed, and installed in the 70-m-long KATRIN beam line. The beam diameter for the magnetic flux varies from 0.064 m to 9 m, depending on the magnetic flux density along the beam line. Two transport and tritium pumping sections are assembled with chicane beam tubes to avoid direct "line-of-sight" molecular beaming effect of gaseous tritium molecules into the next beam sections. The sophisticated beam alignment has been successfully cross-checked by electron sources. In addition, magnet safety systems were developed to protect the complex magnet systems against coil quenches or other system failures. The main functionality of the magnet safety systems has been successfully tested with the two large magnet systems. The complete chain of the magnets was operated for several weeks at 70% of the design fields for the first test measurements with radioactive krypton gas. The stability of the magnetic fields of the source magnets has been shown to be better than 0.01% per month at 70% of the design fields. This paper gives an overview of the KATRIN superconducting magnets and reports on the first performance results of the magnets.

47 OTHER INSTRUMENTATION↗