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DOE OSTI2021

Dual Energies in the LCLS Copper Linac

For LCLS-II two undulators were installed at SLAC, one for soft and one for hard x-rays. Before the super-conducting linac gets turned on the copper linac is providing beams at 120 Hz to these two beam destinations. The 120 Hz can be split in many different ratios between soft and hard via a pulsed magnet. To get an optimized beam for the quite different photon energies the pulsed linac components like modulators and RF can provide many different beam parameters, mainly energies and bunch lengths for the two undulator lines. How this was implemented with timing setups of triggers and finally after the split the necessary matching of the transverse phase space will be discussed.

Decker, Franz-Josef↗

DOE OSTI2021

Resilient Information Architecture Platform for Smart Grid (RIAPS)

A number of emerging trends will substantially alter the operation and control of the electric grid over the next several decades. These trends include ensuring resiliency under severe weather events, increasing integration of renewable electricity generation, supporting changing electricity demand patterns, and the improving cost effectiveness of distributed energy resources. To address these challenges, the future “Smart Grid” management will need to transition from centralized to coordinated distributed control paradigm. Reliable operation of the Smart Grid depends on distributed intelligence realized through software applications that run on distributed computing devices attached to the power system to collect data and collaboratively manage resources. However, much of the existing software for Smart Grid-enabled devices is either proprietary or developed with custom solutions, which limits interoperability among the heterogeneous devices and hinders the ability to manage system-level reliability, security, and resiliency requirements. Additionally, this approach makes Smart Grid applications hard to maintain, evolve, verify, and replace; resulting in high development and deployment costs. Further development of the Smart Grid requires a reusable software base-layer to move from hard-coded functionality to a plug-and-play architecture capable of managing system-level objectives and constraints in addition to providing consistent common services across heterogeneous devices and applications. Vanderbilt University, in collaboration with North Carolina State University and Washington State University has developed a foundation ‘software platform’ for developing and deploying robust, reliable, effective and secure software applications for the Smart Grid. The Resilient Information Architecture Platform for the Smart Grid (RIAPS) provides core services for building effective and powerful smart grid applications. It offers unique services for real-time data dissemination, fault tolerance, and coordination across apps distributed over the network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Performance Before and After Irradiation of Pixelated 3D Silicon Sensors for the HL-LHC CMS Tracker

The Large Hadron Collider (LHC) particle accelerator at European Center for Nuclear Research (CERN) will be shut down starting in 2026 to achieve the High Luminosity Large Hadron Collider (HL-LHC) upgrade. The upgrade will allow for higher fluences, in order to increase the probability of detecting increasingly rare particles, and to obtain higher precision measurements of known particles. To accommodate the new accelerator conditions, many aspects of the Compact Muon Solenoid (CMS) detector will be upgraded; of particular interest for this thesis are the silicon pixel detectors located in the inner tracker. These will be replaced and upgraded to accommodate the higher fluences of the HL-LHC upgrade, as well as to replace existing sensors which have sustained radiation damage. In order for the new sensors to operate under high luminosity conditions, they must be increasingly radiation hard, and in order to detect rare particles, they must be increasingly more precise. The performance of one Centro Nacional de Microelectronica (CNM) 3D silicon sensor before and after undergoing irradiation at fluences similar to those which will be observed at the HL-LHC was investigated to determine radiation hardness and precision. Data was collected at Fermi National Laboratory (Fermilab), in the Fermi National Laboratory Test Beam Facility (FTBF) silicon tracker telescope, which can be used to determine the number of particles, and tracks made by high energy protons passing through. The sensor was also irradiated at Fermilab in the Irradiation Test Area (ITA). Prior to data collection a tuning procedure is carried out to determine ideal bias voltage operating conditions, mask noisy and dead pixels, adjust to the ideal threshold, and map sensor gain. Data is then collected at the FTBF, where the sensor is installed in the center of the FTBF silicon telescope. Variables, including angle and bias voltage, are varied throughout data collection. Data is then processed using an alignment software to determine the exact telescope geometry, along with the tracks which were observed passing through the sensor and telescope. Sensor performance was found to be comparable before and after irradiation, with irradiated results showing slightly lower efficiencies and cluster sizes. Position resolution is comparable both before and after irradiation, and similar distributions of cluster shape are observed. After irradiation, the sensor shows increasing collected charge with bias, an indication of increased width of the depletion region. Peak charge pre-irradiation is higher than post-irradiation peak charge, indicating the irradiated results are not taken under fully-depleted conditions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

3-D composite anodes for Li-ion batteries with high capacity and fast charging capability

An anode for a lithium ion battery is disclosed includes a first major face, a second major face that, together with the first major face, defines a thickness of the anode, and at least one carbonaceous electrochemically active lithium host material distributed between the first and second major faces of the anode. The at least one carbonaceous electrochemically active lithium host material is selected from the group consisting of graphite, hard carbon, or a blend of graphite and hard carbon. The anode additionally defines a plurality of vertical channels extending at least partially through the thickness of the anode. A lithium-ion batter that includes the disclosed anode and a method of charging a lithium-ion battery that includes the disclosed anode are also disclosed.

Chen, Kuan-Hung↗

DOE OSTI2023

Exclusive QCD Factorization and Single Transverse Polarization Phenomena at High-Energy Colliders

This Ph.D. thesis is divided into two distinct parts. The first part focuses on hard exclusive scattering processes in Quantum Chromodynamics (QCD) at high energies, while the second part delves into spin phenomena at the Large Hadron Collider (LHC). Hard exclusive scattering processes play a crucial role in QCD at high energies, providing unique insights into the confined partonic dynamics within hadrons, complementing inclusive processes. Studying these processes within the QCD factorization approach yields the generalized parton distribution (GPD), a nonperturbative parton correlation function that offers a three-dimensional tomographic parton image within a hadron. However, the experimental measurement of these processes poses significant challenges. This thesis will review the factorization formalism for related processes, examine the limitations of some widely used processes, and introduce two novel processes that enhance the sensitivity to GPD, particularly its dependence on the parton momentum fraction x. The second part of the thesis centers on spin phenomena, specifically single spin production, at the LHC. Noting that a single transverse polarization can be generated even in an unpolarized collision, this research proposes two new jet substructure observables: one for boosted top quark jets and another for high-energy gluon jets. The observation of these phenomena paves the way for innovative tools in LHC phenomenology, enabling both precision measurements and the search for new physics.

Yu, Zhite↗

DOE OSTI2023

RePED 250: A Revolutionary, High-Drilling Rate, High-T Geothermal Drilling System and Companion Power Electronics

Project partner, Tetra has demonstrated developed an electro-crushing technology, a repetitive, pulsed electric drill (RePED), capable of crushing hard rock in tension and at high speeds. In this project, NREL, TPL, and Tetra are upgrading the RePED drilling system for operation in 250 degree C environments, and demonstrating its effectiveness drilling hard rock. The RePED drilling system is being designed to function with most of the elements of a conventional drilling system (e.g., drill pipe, steering tools, measurement-while-drilling (MWD) systems, mud systems), so no specialized rigs or drill pipe are required.

geothermal↗

DOE OSTI2023

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

Alexeev, Yuri↗

DOE OSTI2023

Method of chemical doping that uses CMOS-compatible processes

A method of Atomic Precision Advanced Manufacturing (APAM) is provided, in which a substrate is doped from a dopant precursor gas. The method involves covering a surface of the substrate with a hard mask, selectively removing material from the hard mask such that selected areas of the substrate surface are laid bare, exposing the laid-bare areas to the dopant precursor gas, and heating the substrate so as to incorporate dopant from the dopant precursor gas into the substrate surface.

Misra, Shashank↗

DOE OSTI2023

Impact of the Electronic Properties of Chalcogenide Ligands in their Complexation with Uranyl Nitrate Complexes

The idea of covalency being directly correlated with selectivity in f-element separations has gained attention over the years. However, “covalency” as a concept is still under debate as it is not an experimental nor quantum mechanical observable. Regardless, covalency along with ionicity are still the main concepts used to explain the nature of the chemical bond of coordination complexes. Another concept that has gained the attention in the separations community is the hard-soft acid-base (HSAB) theory, which favors soft-donor ligands having the potential to increase selectivity for actinides (An) over the lanthanides (Ln) due to their ability to engage more effectively f-electrons in covalent interactions. However, it has been shown that while using softer donor ligands in fact increased orbital mixing and covalency with the actinides, it compromises the strength of the interaction owing to a decrease in the metal-ligand electrostatic interactions.1 Herein, we study the electronic structure of different types of chalcogenide ligands (LE, E = O, S, Se), their interaction with the uranyl ion, and their complexation free energies. Surprisingly, contrary to the expected order of covalency, i.e. An–LSe > An–LS > An–LO, our results suggest that the degree of covalency and associated complexation free energies depend on the nature of the coordinating moiety rather than solely on the directly coordinated atom. 1) Sadhu, Biswajit, and Michael Dolg. Enhancing actinide (III) over lanthanide (III) selectivity through hard-by-soft donor substitution: exploitation and implication of near-degeneracy-driven covalency. Inorganic Chemistry, 2019, 58, 9738 – 9748.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Wire Arc Additive Manufacturing of Multi-material Parts Using H-13 Tool Steel

H-13 tools steel’s relative hardness, resistance to thermal fatigue, and high tolerance of thermal shock, make it very desirable for use in forging, pressing, casting, and extrusion processes[1]. H-13 is however typically quite expensive when compared to many other steel compositions. It is therefore desirable to encase a lower cost steel composition with H-13. This configuration allows for the benefits of H-13 tooling to be realized, at a considerably reduced cost. To demonstrate the viability of this concept, a casting tool was fabricated using a Wire Arc Additive Manufacturing (WAAM) process. Initial materials testing was conducted on a multi-material wall which consisted of one section of H-13 tool steel, and one section of 410NiNmo. These tests included scanning electron microscopy, energy dispersive X-ray spectroscopy, and hardness testing. This testing generated favorable results and subsequently a casting tool was fabricated for evaluation. Utilization of a Multi-Material WAAM process to fabricate large tooling in this manner could yield significant improvements in material cost, manufacturing agility, and supply chain complexity.

Lambert, Nathan [ORNL] (ORCID:0009000324134206)↗

DOE OSTI2025

Monte Carlo N-Particle Transport Performance of Predicting Digital Radiographic IQI Inspection

The identification of porosity, geometric noncompliance, and other defect types are critical to the qualification of materials and components. X-ray radiographic nondestructive testing is a common industrial inspection method for process quality control and component qualification and certification. Digital radiography provides a quick and efficient alternative when compared to traditional film-based inspection. The quality of radiographic inspection is dependent on equipment specifications, such as the source spot size and detector pixel size, and the specific parameters selected for use for the radiographic technique. To evaluate if an x-ray system and technique is sufficient for a given requirement, a radiographic image quality indicator (IQI) can be used. Radiographic IQIs in hard to machine materials or hard to manufacture defects can be time consuming and expensive to manufacture. This study was conducted to evaluate current Savannah River National Laboratory (SRNL) x-ray imaging systems with a custom tantalum IQI and using Monte Carlo simulations to predict the performance of future systems. The tantalum IQI was tested using a Siefert Isovolt 420 keV x-ray tube with a Perkin Elmer XRD 1611 flat panel with 100-micron pixels. Using the Monte Carlo N-Particle transport software, the radiographic tally was used to simulate the photon flux through an identical tantalum IQI. These simulations provided a benchmark as to the best theoretical identification on a given system using our tantalum IQI. The simulations were refined to match SRNL’s current systems’ noise levels, leading to confidence in their ability to predict the performance of other systems that may be purchased and deployed in the future at the Savannah River Site. Future studies will be conducted to prove this research can be extended to artificially evaluate the ability for systems to identify critical defect sizes through x-ray radiographic inspection, drastically reducing the cost and time burdens of producing high-fidelity radiographic test articles.

digital X-ray radiography↗

DOE OSTI2025

Shining a Light on the Nucleus: Photonuclear Measurements from Correlations to Charmonium

The atomic nucleus is comprised of a collection of nucleons (protons and neutrons), which are bound together by the nucleon-nucleon (NN) interaction that originates from Quantum Chromodynamics (QCD). While most nucleons experience the force from the rest of the nu- cleus as a single net “mean-field” interaction that binds them relatively weakly, a small but impactful fraction are in configurations called “Short-Range Correlations” (SRCs), in which they pair with another nucleon at very short distance to experience strong interactions, sig- nificant binding, and high momentum. Hard, high-energy scattering reactions in which an SRC pair is broken apart, knocking both nucleons out of the nucleus, provide the ability to probe the details of these SRC configurations in the nucleus. Previous measurements have had limited statistics and kinematic reach, and the theoretical tools available were in- sufficient to draw quantitative conclusions regarding the ground-state properties of SRCs. The studies described in this thesis represent the first global analysis of SRC breakup mea- surements in order to present a unified picture of SRCs within light- to medium-size nuclei. This includes the use of a novel theoretical framework, the Generalized Contact Formalism, which connects scattering cross-section measurements and the ground-state properties of the SRC pair, to quantitatively interpret a variety of electron-scattering measurements. This is brought to culmination by a report on the first measurement of SRC pairs via the use of hard meson photoproduction reactions, which, despite differing significantly from the me- chanics of electron-scattering, is well-described under a common framework, pointing to a consistent and universal picture of SRCs across reaction channels. I also report on the first measurement of J/¿ photoproduction in the near- and below-threshold kinematic region, giving the first insights to the gluonic structure of bound nucleons in the large-x “valence” region and providing constraints on a gluonic “EMC effect”. In addition to these studies, I provide details on the search for Primakoff production of axion-like particles using the pho- toproduction data taken for this experiment, and I conclude by describing studies of nucleon spin structure measurements that will be performed at the forthcoming U.S. Electron-Ion Collider.

Pybus, Jackson↗

DOE OSTI2025

Design and Development of Novel Equiatomic Refractory Multi Principal elemental Alloys Based on MoNbTi System for Use in Irradiation Environments

Multi Principal Elemental Alloys (MPEA) have emerged as promising materials for next-generation nuclear reactors due to their exceptional irradiation resistance. Eight equiatomic MPEA based on the MoNbTi system, comprising of elements with low thermal neutron absorption cross-sections were explored using a combined approach employing empirical parameter estimations, and CALPHAD simulations by which the phases and elemental segregation observed in all the alloys in the as-cast state were predicted. Solution heat treatment at 1500°C transformed five alloys into single-phase matrix materials, enhancing homogeneity and reducing hardness. The densities of the alloys ranged between 6.47 to 7.68 g/cm3, hardness between 472 and 656 VHN, Young’s modulus between 142 GPa to 169 GPa, shear modulus between 54 GPa and 62 GPa, bulk modulus between 117 GPa to 194 GPa and Poisson’s ratio between 0.3 to 0.35. The in-situ high temperature Xray diffraction results, differential scanning calorimetry and dilatometry results up to 1000°C suggested the high temperature phase stability of the MPEA. Subsequent ageing heat treatment at 800 and 1000 oC for 96 hours revealed significant secondary phase precipitation in MoNbTiZr, MoNbTiZrV, and MoNbTiCrA. Oxidation studies at 800 oC for 24 hours in air revealed superior oxidation resistance and cubic rate law dependence in Cr containing MPEA especially in MoNbTiCrAl, while severe mass gain resulting in total disintegration and exfoliation in MoNbTiZr and MoNbTiZrV. This comprehensive study underscores the potential of novel MPEA as promising materials for advanced nuclear reactor applications, shedding light on their microstructural control, mechanical properties, thermal stability, and oxidation resistance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Mechanical Behavior of Neutron Irradiated Refractory Multi-Principal Element Alloys Processed via Spark Plasma Sintering

The search for advanced materials capable of withstanding the extreme conditions of Generation IV reactors is a critical area in materials science research. These reactors operate under severe environments, including high temperatures, corrosion, stress, and irradiation damage. Consequently, there is a need for innovative alloy systems to ensure the reliability and longevity of proposed Generation IV reactor components. Refractory multi-principal-element alloys (RMPEA) have emerged as a promising candidate due to their exceptional properties. These alloys, characterized by their composition of multiple principal elements in near-equiatomic ratios, exhibit superior resistance to irradiation damage, reduced void swelling, enhanced microstructural stability, and minimal irradiation-induced hardening. While initial studies on RMPEAs have shown promising results, most research has been limited to thin films, nanocrystalline microstructures, and ion irradiation, which do not accurately represent the behavior of bulk materials. To address this gap, our research focused on the neutron irradiation of bulk RMPEAs. We aim to conduct comprehensive post-irradiation examinations (PIE) of RMPEAs irradiated at the Advanced Test Reactor at Idaho National Laboratory. The RMPEAs were synthesized using spark plasma sintering (SPS) with mechanically alloyed metallurgical powder. The RMPEA specimens are a MoNbTi alloy system with additions of -Zr, and -ZrV. Furthermore, PIE consisted of mechanical testing and advanced materials characterization. The mechanical testing consisted of sub-sized tensile testing, micro- and nano- indentation. Microstructural characterization included scanning electron microscopy and transmission electron microscopy. Mechanical testing coupled with advanced microscopy techniques provides insight into phase morphology and its effects on the mechanical properties of the RMPEA specimens. The results indicate that both pristine and irradiated RMPEA specimens exhibited brittle behavior during tensile testing, which can be attributed to their heterogeneous microstructure. The SPS manufacturing process did not include any post treatment, which resulted in a heterogeneous microstructure. Energy-dispersive X-ray spectroscopy revealed the presence of intermetallic such as laves phases within the microstructure. Specifically, Ti-rich precipitates were observed in the MoNbTi specimen, while Mo-rich precipitates were found in the MoNbTiZrV specimen. Nano-hardness testing of pristine samples showed that the laves phases exhibited higher hardness values compared to the matrix phase, suggesting that precipitate hardening is likely the dominant hardening mechanism in these specimens. The results from this work will be used to build a finite element model to predict mechanical behavior of future MPEA compositions. Thus, enabling for a streamlined approach to developing novel MPEAs for the nuclear industry.

36 - MATERIALS SCIENCE↗

DOE OSTI2026

Mechanical and Microstructural Study of Neutron-Irradiated Novel Alloy Systems

Generation IV nuclear reactors require structural materials capable of withstanding high temperatures, corrosion, and radiation damage. Refractory high entropy alloys (RHEAs) show potential due to their resistance to irradiation damage, reduced void swelling, and microstructural stability. However, most previous studies have focused on thin films and ion irradiation, leaving the neutron irradiation response of bulk RHEAs largely unexplored. Mechanical behavior results show brittle behavior before and after irradiation. The addition of Zr led to an increase in hardness due to Zr-rich precipitates in the bulk microstructure. Lastly, hardness results showed an increase in hardening after irradiation indicating irradiation induced hardening has occurred.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

Over-Potential Tailored Thin and Dense Lithium Carbonate Growth in Solid Electrolyte Interphase for Advanced Lithium Ion Batteries

A stable solid electrolyte interphase (SEI) is highly desired to prevent parasitic reactions during normal operation of lithium-ion batteries (LIBs). Lithium carbonate (Li 2 CO 3 ) is one of the most significant components for smooth SEI passivation layers; while the formation mechanism and special distribution of the Li 2 CO 3 layer has not yet been illustrated. In this study, an over-potential tailored Li 2 CO 3 growth mechanism based on the typical hard carbon anode is demonstrated. With an increase in the over-potential, the size of Li 2 CO 3 decreases gradually as the amount increases. When the over-potential is large (potential at 0.01 V), a Li 2 CO 3 -rich thin and dense inorganic layer with the average thickness of 4.4 nm in the SEI is constructed. The special SEI the completely wraps the boundaries of the anode enables a larger Li-ion de-solvation energy barrier and a lower Li-ion diffusion energy barrier, which supports low self-discharge behavior and a fast kinetic rate at the anode. More generally, this Li 2 CO 3 growth mechanism is also applicable to commercialized graphite anodes and similar results are also obtained. Therefore, this work provides a new insight into the Li 2 CO 3 growth mechanism in SEIs, as well as a guideline for the design of stable artificial SEIs.

25 ENERGY STORAGE↗

DOE OSTI2026

Process-driven roadmap for depositing super duplex stainless steel via wire Arc additive manufacturing

Here, this study systematically investigates the effects of shielding gas, bead spacing, weld mode, and travel speed on the phase balance, porosity, and hardness of wire arc additively manufactured (WAAM) super duplex stainless steel (ER2594). Robotic WAAM was employed to fabricate multilayer walls under systematically varied process conditions, followed by phase transformation simulations, X-ray computed tomography (XCT), electron backscatter diffraction (EBSD), and microhardness evaluation. Thermodynamic simulations predicted rapid cooling of AM process can suppress the potential formation of deleterious precipitates which was later validated via cross-sectional microstructure analyses of printed samples. XCT revealed porosity levels below 0.2% for all deposits, with reduced travel speed significantly lowering defect volume. Microstructural analyses revealed the evolution of various austenite precipitates, including grain boundary austenite (GBA), Widmanstätten austenite (WA), and intergranular austenite (IGA), sequentially upon cooling of the ferrite phase. Among all process parameters, weld transfer mode exhibited the strongest influence on phase balance; pulsed mode promoted higher ferrite retention (~ 36%) compared to RapidX mode. No consistent relationship between stabilized phase fraction and captured microhardness was observed. This work provides critical insights for optimizing WAAM parameters to control phase balance and mechanical performance, which is essential for producing high-integrity super duplex stainless-steel components for nuclear and marine applications.

Grain orientation↗

DOE OSTI2022

Absolute Energy Measurements with Superconducting Transition-Edge Sensors for Muonic X-ray Spectroscopy at 44 keV

Superconducting transition-edge sensor (TES) microcalorimeters have great utility in X-ray applications owing to their high energy resolution, good collecting efficiency and the feasibility of being multiplexed into large arrays. In this work, we develop hard X-ray TESs to measure the absolute energies of muonic-argon (R-Ar) transition lines around 44 keV and 20 keV. TESs with sidecar absorbers of different heat capacities were fabricated and characterized for their energy resolution and calibration uncertainty. Here, we achieved similar to 1 eV absolute energy measurement accuracy at 44 keV, and < 12 eV energy resolution at 17.5 keV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗