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DOE OSTI2021

A Comparison of Solid Electrolyte Interphase Formation and Evolution on Highly Oriented Pyrolytic and Disordered Graphite Negative Electrodes in Lithium–Ion Batteries

The presence and stability of solid electrolyte interphase (SEI) on graphitic electrodes is vital to the performance of lithium-ion batteries (LIBs). However, the formation and evolution of SEI remain the least understood area in LIBs due to its dynamic nature, complexity in chemical composition, heterogeneity in morphology, as well as lack of reliable in situ/operando techniques for accurate characterization. In addition, chemical composition and morphology of SEI are not only affected by the choice of electrolyte, but also by the nature of the electrode surface. While introduction of defects into graphitic electrodes has promoted their electrochemical properties, how such structural defects influence SEI formation and evolution remains an open question. In this work, utilizing nondestructive operando electrochemical atomic force microscopy (EChem-AFM) the dynamic SEI formation and evolution on a pair of representative graphitic materials with and without defects, namely, highly oriented pyrolytic and disordered graphite electrodes, are systematically monitored and compared. Complementary to the characterization of SEI topographical and mechanical changes during electrochemical cycling by EChem-AFM, chemical analysis and theoretical calculations are conducted to provide mechanistic insights underlying SEI formation and evolution. The results provide guidance to engineer functional SEIs through design of carbon materials with defects for LIBs and beyond.

25 ENERGY STORAGE↗

DOE OSTI2022

Science Requirements and Detector Concepts for the Electron-Ion Collider: EIC Yellow Report

Here, this report describes the physics case, the resulting detector requirements, and the evolving detector concepts for the experimental program at the Electron-Ion Collider (EIC). The EIC will be a powerful new high-luminosity facility in the United States with the capability to collide high-energy electron beams with high-energy proton and ion beams, providing access to those regions in the nucleon and nuclei where their structure is dominated by gluons. Moreover, polarized beams in the EIC will give unprecedented access to the spatial and spin structure of the proton, neutron, and light ions. The studies leading to this document were commissioned and organized by the EIC User Group with the objective of advancing the state and detail of the physics program and developing detector concepts that meet the emerging requirements in preparation for the realization of the EIC. The effort aims to provide the basis for further development of concepts for experimental equipment best suited for the science needs, including the importance of two complementary detectors and interaction regions. This report consists of three volumes. Volume I is an executive summary of our findings and developed concepts. In Volume II we describe studies of a wide range of physics measurements and the emerging requirements on detector acceptance and performance. Volume III discusses general-purpose detector concepts and the underlying technologies to meet the physics requirements. These considerations will form the basis for a world-class experimental program that aims to increase our understanding of the fundamental structure of all visible matter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Production of Radiohalogens: Bromine and Astatine for Imaging and Therapy

Objective: This collaborative proposal between the University of Alabama at Birmingham (UAB), University of Wisconsin, Madison (UWisc) and the University of Pennsylvania (Penn) aims to research the efficient production of high purity, clinical grade radiohalogens for preclinical and translational applications by optimizing the cyclotron targetry and separation chemistry of 76,77Br and 211At for use in imaging and therapy. Proposed Research and Methods: During the course of this project, faculty and trainees at our three institutions will use the complementary infrastructure available to examine the 76Se(p,n)76Br, 77Se(p,n)77Br, 78Se(p,2n)77Br, natAs(α,2n)77Br ,80Kr(p,α)77Br and 209Bi(α, 2n)211At reactions as routes to the production of these valuable radiohalogens for imaging and therapy. Working together we aim to optimize both solid and gas targetry, including reclamation of expensive enriched material. We will develop high yielding recovery processes based on dry distillation and ion exchange techniques. We will also create a comprehensive set of quality control procedures to ensure we are producing our radioisotopes in the highest radiochemical and chemical purity possible. By bringing three institutions together to perform research and development we provide the unique opportunity to build an everlasting cooperative culture in the field of nuclear medicine research by enabling academic centers to delve into the fields of radiohalogen chemistry. In addition, each institution involved holds different skills and expertise and a collaborative grant will facilitate the cross-pollination of ideas, techniques, and build strong bonds that unite under the DOE mission. Additionally, our work does not stop at the completion of this proposal, rather this proposal allows us to gain the momentum needed to get our research and developmental efforts off the ground thereby creating a network of three institutions dedicated to the advancement of isotope production for medical research.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2025

Measurement of the azimuthal anisotropy of charged particles in $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV $^{16}$O$+^{16}$O and $^{20}$Ne$+^{20}$Ne collisions with the ATLAS detector

This paper presents the first measurements of the azimuthal anisotropy coefficients $v_{n}$, which quantify the $n^{\mathrm{th}}$-order Fourier modulation of charged-particle azimuthal distributions, for $n=2$-4 in $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV $\mathrm{^{16}O}+\mathrm{^{16}O}$ and $\mathrm{^{20}Ne}+\mathrm{^{20}Ne}$ collisions recorded with the ATLAS detector at the Large Hadron Collider in 2025. The $v_{n}$ coefficients are measured as a function of transverse momentum ($p_{\mathrm{T}}$), collision centrality, and event multiplicity. They are extracted using two complementary methods: two-particle correlations with a template-fit subtraction of short-range non-flow contributions, and four-particle subevent cumulants, which intrinsically suppress non-flow effects and provide sensitivity to flow fluctuations. The results show a clear hierarchy $v_{2} > v_{3} > v_{4}$ and a non-monotonic dependence on $p_{\mathrm{T}}$, reaching a maximum around 2 GeV, consistent with trends observed in heavy-ion collisions. Detailed comparisons between the two collision systems reveal an enhanced $v_{2}$ in central $\mathrm{^{20}Ne}+\mathrm{^{20}Ne}$ collisions, consistent with theory expectations based on the predicted prolate deformation of neon nuclei, in contrast to the slightly tetrahedral structure predicted for oxygen. The four-particle cumulant results highlight strong event-by-event fluctuations and provide the greatest sensitivity to nuclear shape effects. These measurements can place new constraints on the initial geometry and the hydrodynamic response in light-ion collisions, offering valuable input for models of nuclear structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Removing flat directions in standard model EFT fits: How polarized electron-ion collider data can complement the LHC

We study the potential of future electron-ion collider (EIC) data to probe four-fermion operators in the Standard Model effective field theory (SMEFT). The ability to perform measurements with both polarized electron and proton beams at the EIC provides a powerful tool that can disentangle the effects from different SMEFT operators. We compare the potential constraints from an EIC with those obtained from Drell-Yan data at the Large Hadron Collider. We show that EIC data play an important complementary role since they probe combinations of Wilson coefficients not accessible through available Drell-Yan measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Origins of Clustering of Metalate–Extractant Complexes in Liquid–Liquid Extraction

Effective and energy-efficient separation of precious and rare metals is very important for a variety of advanced technologies. Liquid-liquid extraction (LLE) is a relatively less energy intensive separation technique, widely used in separation of lanthanides, actinides, and platinum group metals (PGMs). In LLE, the distribution of an ion between an aqueous phase and an organic phase is determined by enthalpic (coordination interactions) and entropic (fluid reorganization) contributions. The molecular scale details of these contributions are not well understood. Preferential extraction of an ion from the aqueous phase is usually correlated with the resulting fluid organization in the organic phase, as the longer-range organization increases with metal loading. However, it is difficult to determine the extent to which organic phase fluid organization causes, or is caused by, metal loading. In this study, we demonstrate that two systems with the same metal loading may impart very different organic phase organizations and investigate the underlying molecular scale mechanism. Small-angle X-ray scattering shows that the structure of a quaternary ammonium extractant solution in toluene is affected differently by the extraction of two metalates (octahedral PtCl 6 2- and square-planar PtCl 6 2- ), although both are completely transferred into the organic phase. The aggregates formed by the metalate-extractant complexes (approximated as reverse micelles) exhibit a more long-range order (clustering) with PtCl 6 2- compared to that with PtCl 6 2- . Vibrational sum frequency generation spectroscopy and complementary atomistic molecular dynamics simulations on model Langmuir monolayers indicate that the two metalates affect the interfacial hydration structures differently. Furthermore, the interfacial hydration is correlated with water extraction into the organic phase. Overall, these results support a strong relationship between the organic phase organizational structure and the different local hydration present within the aggregates of metalate-extractant complexes, which is independent of metalate concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Noise-aware circuit compilations for a continuously parameterized two-qubit gateset

State-of-the-art noisy-intermediate-scale quantum processors are currently implemented across a variety of hardware platforms, each with their own distinct gatesets. As such, circuit compilation should not only be aware of but also deeply connect to the native gateset and noise properties of each. Trapped-ion processors are one such platform that provides a gateset that can be continuously parameterized across both one- and two-qubit gates. Here we use the Quantum Scientific Computing Open User Testbed to study noise-aware compilations focused on continuously parameterized two-qubit 𝑍⁢𝑍 gates (based on the Mølmer-Sørensen interaction) using $\scriptsize{SUPERSTAQ}$, a quantum software platform for hardware-aware circuit compiler optimizations. We discuss the realization of 𝑍⁢𝑍 gates with arbitrary angle on the all-to-all connected trapped-ion system. Then we discuss a variety of different compiler optimizations that innately target these 𝑍⁢𝑍 gates and their noise properties. These optimizations include moving from a restricted maximally entangling gateset to a continuously parameterized one, swap mirroring to further reduce the total entangling angle of the operations, focusing the heaviest 𝑍⁢𝑍 angle participation on the best-performing gate pairs, and circuit approximation to remove the least impactful 𝑍⁢𝑍 gates. We demonstrate these compilation approaches on the hardware with randomized quantum volume circuits, observing the potential to realize a larger quantum volume as a result of these optimizations. Using differing yet complementary analysis techniques, we observe the distinct improvements in system performance provided by these noise-aware compilations and study the role of stochastic and coherent error channels for each compilation choice.

Noise↗

DOE OSTI2022

Stable Anode–Free All–Solid–State Lithium Battery through Tuned Metal Wetting on the Copper Current Collector

A stable anode-free all-solid-state battery (AF-ASSB) with sulfide-based solid-electrolyte (SE) (argyrodite Li 6 PS 5 Cl) is achieved by tuning wetting of lithium metal on “empty” copper current-collector. Lithiophilic 1 µm Li 2 Te is synthesized by exposing the collector to tellurium vapor, followed by in situ Li activation during the first charge. The Li 2 Te significantly reduces the electrodeposition/electrodissolution overpotentials and improves Coulombic efficiency (CE). During continuous electrodeposition experiments using half-cells (1 mA cm –2 ), the accumulated thickness of electrodeposited Li on Li 2 Te–Cu is more than 70 µm, which is the thickness of the Li foil counter-electrode. Full AF-ASSB with NMC811 cathode delivers an initial CE of 83% at 0.2C, with a cycling CE above 99%. Additionally, cryogenic focused ion beam (Cryo-FIB) sectioning demonstrates uniform electrodeposited metal microstructure, with no signs of voids or dendrites at the collector-SE interface. Electrodissolution is uniform and complete, with Li 2 Te remaining structurally stable and adherent. By contrast, an unmodified Cu current-collector promotes inhomogeneous Li electrodeposition/electrodissolution, electrochemically inactive “dead metal,” dendrites that extend into SE, and thick non-uniform solid electrolyte interphase (SEI) interspersed with pores. Density functional theory (DFT) and mesoscale calculations provide complementary insight regarding nucleation-growth behavior. Unlike conventional liquid-electrolyte metal batteries, the role of current collector/support lithiophilicity has not been explored for emerging AF-ASSBs.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Inclusive prompt photon-jet correlations as a probe of gluon saturation in electron-nucleus scattering at small x

We compute the differential cross-section for inclusive prompt photon+quark production in deeply inelastic scattering of electrons off nuclei at small x (e + A DIS) in the framework of the Color Glass Condensate effective field theory. The result is expressed as a convolution of the leading order (in the strong coupling α s ) impact factor for the process and universal dipole matrix elements, in the limit of hard photon transverse momentum relative to the nuclear saturation scale Q s,A (x). We perform a numerical study of this process for the kinematics of the Electron-Ion Collider (EIC), exploring in particular the azimuthal angle correlations between the final state photon and quark. We observe a systematic suppression and broadening pattern of the back-to-back peak in the relative azimuthal angle distribution, as the saturation scale is increased by replacing proton targets with gold nuclei. Our results suggest that photon+jet final states in inclusive e + A DIS at high energies are in general a promising channel for exploring gluon saturation that is complementary to inclusive and diffractive dijet production. They also provide a sensitive empirical test of the universality of dipole matrix elements when compared to identical measurements in proton-nucleus collisions. However because photon+jet correlations at small x in EIC kinematics require jet reconstruction at small k ⊥ , it will be important to study their feasibility relative to photon-hadron correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions

Ultraviolet (UV) photolysis of nitrite ions (NO 2 – ) in aqueous solutions produces a suite of radicals, viz., NO · , O – , · OH, and · NO 2 . The O – and NO · radicals are initially formed from the dissociation of photoexcited NO 2 – . The O – radical undergoes reversible proton transfer with water to generate · OH. Both · OH and O – oxidize the NO 2 – to · NO 2 radicals. The reactions of · OH occur at solution diffusion limits, which are influenced by the nature of the dissolved cations and anions. Here, we systematically varied the alkali metal cation, spanning the range from strongly to weakly hydrating ions, and measured the production of NO · , · OH, and · NO 2 radicals during UV photolysis of alkaline nitrite solutions using electron paramagnetic resonance spectroscopy with nitromethane spin trapping. Comparing the data for the different alkali cations revealed that the nature of the cation had a significant effect on production of all three radical species. Radical production was inhibited in solutions with high charge density cations, e.g., lithium, and promoted in solutions containing low charge density cations, e.g., cesium. Through complementary investigations with multinuclear single pulse direct excitation nuclear magnetic resonance (NMR) spectroscopy and pulsed field gradient NMR diffusometry, cation-controlled solution structures and extent of NO 2 – solvation were determined to alter the initial yields of · NO and · OH radicals as well as alter the reactivity of NO 2 – toward · OH, impacting the production of · NO 2 . The implications of these results for the retrieval and processing of low-water, highly alkaline solutions that comprise legacy radioactive waste are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Development and implementation of an in situ high-resolution isotopic microscope for measuring metabolic interactions in soil mesocosms (Final Report)

Many of our planet’s ecosystems rely on the activities of soil microbial communities. These microbes have significant and wide-ranging effects: they metabolize carbon and other nutrients, interact with plants and fungi, and perform other processes important to soil health. However, our ability to directly observe the enzymatic and metabolic activities of microbes within soil is currently limited, not only by the complexity of soil microbial communities themselves, but also by the lack of experimental tools to study them and their molecular interactions in situ. These challenges hinder our understanding of the life-sustaining processes of biomass decomposition and the manner in which it contributes to the movement of freed carbon within soil ecosystems. Here we aimed to develop a novel ultrahigh-resolution isotopic microscope that combines complementary imaging modalities to gain insights into metabolic cycling in soil. This final report covers both the portion of this work that was initially completed at the University of North Carolina at Chapel Hill from 2018 to 2019 (as award DE-SC0019012) and then from 2020 to 2022 (2023 in NCE) at the University of Massachusetts Chan Medical School. This goal was to build an integrated platform consisting of fluorescence microscopy, Raman microspectroscopy, and nanospray desorption electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (nanoDESI-FTICR-MS) to directly investigate microbial activities and molecular transformations occurring in soil by exploiting the use of both fluorescent labels and stable isotope probing. Specifically, our instrument was conceived as integrating: (A) fluorescence detection to localize soil microbes, identify bacteria taking up polysaccharides, and monitor gene expression of enzymes involved in decomposition; (B) Raman microspectroscopy to determine which microbes incorporate decomposition products into their biomass, as well as which decomposers are metabolically active; and (C) nanoDESI-FTICR-MS imaging to spatially probe, in real-time, the metabolites in the surrounding area, which we expect will reveal the distributions of the products of the enzymatic breakdown of polysaccharides, as well as specialized metabolites acting as cell-cell signals between decomposers. To enable these measurements, we exploited fluorescence-based probes to map the microbes that are enzymatically active (per A) and utilized stable isotope-labeled substrates to visualize both the microbial and molecular fate of decomposed biomass (B and C, respectively). To accomplish our goal, we combined the expertise of a multidisciplinary group of scientists to pursue the construction of this microscope and to investigate scientific questions that would be facilitated by such a capability. We aimed to employ this spatially informative, high-resolution isotopic microscope to visualize the critical steps of biomass degradation and the molecular fate of other environmentally relevant substrates within soil mesocosms. Accordingly, this technology will enhance our understanding of the microbial and metabolic interactions occurring within soil communities that are relevant to carbon degradation and other soil processes. The instrument has been developed and housed at EMSL, where it will be available to the entire EMSL User Base, enabling a variety of related DOE-relevant systems to be interrogated in the future by diverse scientific research groups.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Uptake of Pb and the Formation of Mixed (Ba,Pb)SO 4 Monolayers on Barite During Cyclic Exposure to Lead-Containing Sulfuric Acid

Barite (BaSO 4 ) is a common additive in lead-acid batteries, where it acts as a nucleating agent to promote the reversible formation and dissolution of PbSO 4 during battery cycling. However, little is known about the molecular-scale mechanisms the nucleation and cyclic evolution of PbSO 4 over a battery’s lifetime. In this study, we explore the responses of a barite (001) surface to cycles of high and low lead concentrations in the presence of 100 mM sulfuric acid using in-situ atomic force microscopy and high-resolution X-ray reflectivity. Here we find that PbSO 4 epitaxial films readily nucleate on the barite surface, even from solutions that are undersaturated relative to bulk PbSO 4 . Despite this, barite (001) proves to be an ineffective nucleator of bulk PbSO 4 , as multilayer growth is suppressed even in highly supersaturated solutions. Instead, we find evidence that Pb 2+ ions can directly exchange with Ba 2+ to create mixed (Ba,Pb)SO 4 surfaces. These chemically mixed surfaces do not host PbSO4 monolayers as readily as pristine barite, and the original reactivity is not regained until a fresh surface is reestablished by aggressive etching. Our results can be partly explained by traditional models of Stranski-Krastanov (S-K) growth, in which monolayer films are stabilized by a reduction in surface energy, but multilayer growth is inhibited by epitaxial strain. Complementary density functional theory calculations confirmed the basic energetic-terms of traditional S-K models, but also showed evidence form more complex, thickness-dependent, energetics than would be predicted from the S-K models. The experimental results can be better understood by extending the S-K model to consider the formation of mixed surfaces and films, which can have reduced strain and interfacial energies relative to pure films, while also being stabilized by entropy of mixing. These insights into non-stoichiometric heteroepitaxy will enable better predictions of how barite affects PbSO 4 nucleation in battery environments.

25 ENERGY STORAGE↗

DOE OSTI2020

Magnetoelectric effect arising from a field-induced pseudo Jahn-Teller distortion in a rare-earth magnet

Magnetoelectric materials are attractive for several applications, including actuators, switches, and magnetic field sensors. Typical mechanisms for achieving a strong magnetoelectric coupling are rooted in transition metal magnetism. In sharp contrast, here we identify CsEr(MoO 4 ) 2 as a magnetoelectric material without magnetic transition metal ions, thus ensuring that the Er ions play a key role in achieving this interesting property. Our detailed study includes measurements of the structural, magnetic, and magnetoelectric properties of this material. Bulk characterization and neutron powder diffraction show no evidence for structural phase transitions down to 0.3 K and therefore CsEr(MoO 4 ) 2 maintains the room temperature P2/c space group over a wide temperature range without external magnetic field. These same measurements also identify collinear antiferromagnetic ordering of the Er 3+ moments below T N =0.87K. Complementary dielectric constant and pyroelectric current measurements reveal that a ferroelectric phase with a maximum polarization P~0.6 nC/cm 2 emerges when applying a modest external magnetic field, which indicates that this material has a strong magnetoelectric coupling. Finally, we argue that the magnetoelectric coupling in this system arises from a pseudo Jahn-Teller distortion induced by the magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Adsorption of hydroxamic acid ligands for improved extraction of rare earth elements from monazite ores

Efficient separation of rare earth element (REE) ores via froth flotation requires the development of novel ligands with enhanced adsorption capacity and selectivity. To realize these advances, understanding the mechanisms underlying interactions between the ligand and mineral surfaces is essential. This study systematically evaluates the adsorption behavior of alkyl- and aromatic alkyl-substituted hydroxamic acid ligands on monazite surfaces using complementary spectroscopic techniques, including UV–visible (UV–vis) spectroscopy, Raman spectroscopy, infrared spectroscopy, and vibrational sum frequency generation (SFG) spectroscopy, together with the ab initio molecular dynamics (AIMD) simulations. Among the studied ligands, octanohydroxamic acid (OHA) and 4-ethoxy-N,2-dihydroxybenzamide (EDHBA) exhibit high adsorption capacity under basic pH (8–10) by forming multilayers on the surface. OHA has a higher equilibrium adsorption capacity compared to EDHBA, but it forms a less stable multilayer susceptible to disruption in the presence of interfering ions. AIMD results show that OHA adopts a single stable chelating geometry, while EDHBA exhibits multiple binding modes involving distinct interactions with La surface atoms and phosphate-bound oxygens, resulting in more complex adsorption kinetics. The variations in surface binding and intermolecular interactions observed between alkyl and aromatic molecules influence the differences in adsorption kinetics, equilibrium adsorption capacities on the mineral surface, and their flotation performance. This work provides valuable insight into the adsorption mechanism of ligands at mineral interfaces, which is crucial for guiding the design of new ligands with enhanced separation performance.

Zhou, Muchu [ORNL] (ORCID:0000000182650215)↗

DOE OSTI2020

Amorphization and Plasticity of Olivine During Low-Temperature Micropillar Deformation Experiments

Experimentally quantifying the viscoplastic rheology of olivine at the high stresses and low temperatures of the shallow lithosphere is challenging due to olivine's propensity to deform by brittle mechanisms at these conditions. In this study, we use microscale uniaxial compression tests to investigate the rheology of an olivine single crystal at room pressure and temperature. Pillars with nominal diameters of 1.25 μm were prepared using a focused ion beam milling technique and were subjected to sustained axial stresses of several gigapascal. The majority of the pillars failed after dwell times ranging from several seconds to a few hours. However, several pillars exhibited clear evidence of plastic deformation without failure after 4–8 hr under load. The corresponding creep strain rates are estimated to be on the order of 10-6 to 10 -7 s -1 . The uniaxial stresses required to achieve this deformation (4.1–4.4 GPa) are in excellent agreement with complementary data obtained using nanoindentation techniques. Scanning transmission electron microscopy observations indicate that deformation occurred along amorphous shear bands within the deformed pillars. Electron energy loss spectroscopy measurements revealed that the bands are enriched in Fe and depleted in Mg. We propose that inhomogeneities in the cation distribution in olivine concentrate stress and promote the amorphization of the Fe-rich regions. Finally, the time dependence of catastrophic failure events suggests that the amorphous bands must grow to some critical length scale to generate an unstable defect, such as a shear crack.

58 GEOSCIENCES↗

DOE OSTI2022

DIS physics at the EIC and LHeC and connections to the future LHC and $\nu$A programs

Deeply-inelastic scattering (DIS) stands to enter a golden age with the prospect of precision programs at the Electron-Ion Collider (EIC) and Large Hadron-electron Collider (LHeC). While these programs will be of considerable importance to resolving longstanding issues in (non)perturbative QCD as well as hadronic and nuclear structure, they will also have valuable implications for a wider range of physics at the Energy and Intensity Frontiers, including at the High-Luminosity LHC (HL-LHC) and future $\nu A$ facilities. In this plenary contribution, we highlight a number of salient examples of the potential HEP impact from the complementary EIC and LHeC programs drawn from their respective Yellow Report and Whitepaper. Interested readers are encouraged to consult the extensive studies and literature from which these examples are taken for more detail.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Resolving Diverse Oxygen Transport Pathways Across Sr‐Doped Lanthanum Ferrite and Metal‐Perovskite Heterostructures

Abstract Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide heterostructures, which can be significantly impacted by structural and chemical modifications, such as doping. Further, when utilized within electrochemical cells, interfacial reactions with other components (e.g., Ni‐ and Cr‐based alloy electrodes and interconnects) can influence the perovskite's reactivity and ion transport, leading to complex dependencies that are difficult to control in real‐world environments. Here, this work uses isotopic tracers and atom probe tomography to directly visualize oxygen diffusion and transport pathways across perovskite and metal‐perovskite heterostructures, that is, (Ni‐Cr coated) Sr‐doped lanthanum ferrite (La 0.5 Sr 0.5 FeO 3 ; LSFO). Annealing in 18 O 2(g) results in elemental and isotopic redistributions through oxygen exchange (OE) in the LSFO while Ni‐Cr undergoes oxidation via multiple mechanisms and transport pathways. Complementary density functional theory calculations at experimental conditions provide rationale for OE reaction mechanisms and reveal a complex interplay of different thermodynamic and kinetic drivers. These results shed light on the fundamental coupling of defects and oxygen transport in an important class of catalytic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Oxygen Affinity: The Missing Link Enabling Prediction of Proton Conductivities in Doped Barium Zirconates

Proton-conducting oxides, specifically doped barium zirconates, have garnered much attention as electrolytes for solid-state electrochemical devices operable at intermediate temperatures (400–600 °C). In chemical terms, hydration energy, E hyd , and proton–dopant association energy, E as , are two key parameters that determine whether an oxide exhibits fast proton conduction, but to date ab initio studies have for the most part studied each parameter separately, with no clear correlation with proton conductivity identified in either case. Here, we demonstrate that the oxygen affinity, E O.dopant , defined as the energy released when an oxide ion enters an oxygen vacancy close to a dopant atom, is the missing link between these two parameters and correlates well with experimental proton conductivities in doped barium zirconates. Ab initio calculations of point defects and their complexes in Sc-, In-, Lu-, Er-, Y-, Gd-, and Eu-doped barium zirconates are used to determine E hyd , E as , E O.dopant , and the hydrogen affinity, E H.host , of each system. These four energy terms are related by E hyd = E O.dopant + 2E H.host + 2E as . Complementary impedance spectroscopy measurements reveal that the stronger the calculated oxygen affinity of a system, the higher the proton conductivity at 350 °C. Although the proton trapping site is also an important factor, the results show that oxygen affinity is an excellent predictor of proton conductivity in these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗