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DOE OSTI2017

Topologically Nontrivial Magnon Bands in Artificial Square Spin Ices with Dzyaloshinskii-Moriya Interaction [Topologically Non-Trivial Magnon Bands in Artificial Square Spin Ices Subject to Dzyaloshinskii-Moriya Interaction]

Systems that exhibit topologically protected edge states are interesting both from a fundamental point of view as well as for potential applications, the latter because of the absence of backscattering and robustness to perturbations. It is desirable to be able to control and manipulate such edge states. Here, we demonstrate using a semi-analytical model that artificial square ices can incorporate both features: an interfacial Dzyaloshinksii-Moriya gives rise to topologically non-trivial magnon bands, and the equilibrium state of the spin ice is reconfigurable with different states having different magnon dispersions and topology. Micromagnetic simulations are used to determine the magnetization equilibrium states and to validate the semi-analytical model. Lastly, our results are amenable to experimental verification via, e.g., lithographic patterning and micro-focused Brillouin light scattering.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Role of inner solvation sheath within salt–solvent complexes in tailoring electrode/electrolyte interphases for lithium metal batteries

Functional electrolyte is the key to stabilizing the highly reductive lithium (Li) metal anode (LMA) and high voltage cathode for long life, high energy-density rechargeable Li metal batteries (LMBs). However, fundamental knowledge of the interaction principles between reactive electrodes and electrolytes is still limited. Recently localized high-concentration electrolytes (LHCEs) are emerging as promising electrolyte design strategies for LMBs. They can also serve as an ideal platform for understanding the reactivity characteristics of the inner solvation sheath on electrode surfaces due to their unique solvation structures. Here, we study the effects of a series of LHCEs with model electrolyte solvents (carbonate, sulfone, phosphate and ether) in high voltage LMBs. Varied electrode stabilities exhibited in different LHCEs indicate the intricate synergies between the salt and the solvent on electrode surfaces. Experimental and theoretical analyses reveal an intriguing general rule that the strong interactions between the salt and the solvent in the inner solvation sheath promote their intermolecular proton/charge transfer reactions, which dictates the properties of the electrode/electrolyte interphases and thus the battery performances.

Solvation sheath, salt-solvent complex, electrode/↗

DOE OSTI2021

Understanding flavin electronic structure and spectra

Abstract Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible. This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Theoretical and Physical Chemistry > Spectroscopy

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Enhanced quantum spin fluctuations in a binary Bose-Einstein condensate

For quantum fluids, the role of quantum fluctuations may be significant in several regimes such as when the dimensionality is low, the density is high, the interactions are strong, or for low particle numbers. In this paper, we propose a fundamentally different regime for enhanced quantum fluctuations without being restricted by any of the above conditions. Instead, our scheme relies on the engineering of an effective attractive interaction in a dilute, two-component Bose-Einstein condensate (BEC) consisting of thousands of atoms. In such a regime, the quantum spin fluctuations are significantly enhanced (atom bunching with respect to the noninteracting limit) since they act to reduce the interaction energy, a remarkable property given that spin fluctuations are normally suppressed (antibunching) at zero temperature. In contrast to the case of true attractive interactions, our approach is not vulnerable to BEC collapse. Here, we numerically demonstrate that these quantum fluctuations are experimentally accessible by either spin or single-component Bragg spectroscopy, offering a useful platform on which to test beyond-mean-field theories. We also develop a variational model and use it to analytically predict the shift of the immiscibility critical point, finding good agreement with our numerics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

The Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD) Energy Frontier Research Center (Final Report)

The DOE Office of Environmental Management is responsible for high level nuclear waste that must be safely isolated from humans and the environment for extremely long periods. The waste forms and containers are made of glass, ceramics, and metals. Verified safe disposal requires understanding the fundamental mechanisms of waste form degradation and the design of new waste forms with improved performance, which comprise the goals of the Energy Frontier Research Center known as the Center for the Performance and Design of Nuclear Waste Forms and Containers, WastePD. WastePD was constructed to develop innovative approaches and solutions to those goals through the synergistic interactions of individuals who are experts in the degradation behavior, modeling, and design of glasses, ceramics and metal alloys. WastePD is the first center ever created to address this diverse group of materials in a comprehensive and coordinated manner. The science goals are grouped into three common topics: corrosion mechanisms via advanced characterization, environmental impacts, and materials design. Synergistic interactions in these areas were a key component of WastePD. The fundamental understanding of the degradation mechanisms of the waste forms and containers as well as the development of new materials with improved properties will allow DOE to prevent environmental contamination and to explore totally new repository concepts. WastePD was operational from August 2016 through July 2022, but the DOE support was drastically reduced for the last two years. This final technical report covers the full period of performance. However, much of what was accomplished in the first four years is nicely summarized in a review paper published in 2021, which is appended to this report. Therefore, this final report focuses on the technical findings from the last two years of WastePD activities. Considerable progress was made in the areas of a) the environmental and compositional impacts on the corrosion of borosilicate and aluminosilicate glasses, b) the mechanism of glass corrosion and the structure and evolution of the surface alteration layer, c) the effects of environment and composition on the corrosion of pyrochlore, perovskite, hollandite, and other oxide ceramics, d) the corrosion mechanism of multi-principal element metallic alloys, and e) a new framework for understanding the pitting corrosion of metals.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Tailoring Crosslinks through Time─A Paradigm for Tough Hydrogels

The multidisciplinary applications of hydrogels have motivated a thorough exploration of the relationship between their structural and mechanical properties, i.e., spatial structure–function relationships, with particular regard to strength and toughness. While this approach has driven fundamental advancements in the design of robust hydrogel structures, further complementary perspectives are needed to enable holistic, rational design schemes that integrate considerations such as fabrication and advanced functions like response and adaptation. To these ends, this review focuses on the dynamics of temporal-function relationships and their fundamental bases in order to highlight how the dynamic regulation of polymer interactions programs: 1) polymer assembly and material structure; 2) response to deformation and fracture behavior; 3) dynamic modulation of properties and structural remodeling/self-healing. Here, by exploring this intersection of hydrogel formation, function, and remodeling, this review seeks to shed light on the fundamental relationship between molecular structure, material assembly, and performance in order to connect the emerging area of bioinspired materials processing with tough hydrogel design, and further provides a lasting inspiration and impetus for future hydrogel development that enables valuable scientific and technological advancements.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Metal-Metal Interactions in Heterobimetallic Complexes as a Strategy to Promote Multielectron Redox And Small Molecule Activation Processes

Recent attention in the chemical community has been focused on the energy efficient and environmentally benign conversion of abundant small molecules (CO 2 , H 2 O, etc.) to useful liquid fuels. This project addressed these goals by examining fundamental aspects of catalyst design to ultimately access small molecule activation processes under mild conditions. Specifically, Thomas and coworkers constructed heterobimetallic complexes that feature metal centers with vastly different electronic properties, dictated both by their respective positions on the periodic table and their coordination environment. Unlike homobimetallic complexes featuring identical or similar metals, the bonds between metals in early/late heterobimetallics are more polarized, with the more electron-rich late metal center donating electron density to the more electron-deficient early metal center. While metal-metal bonds pose an interesting strategy for storing redox equivalents and stabilizing reactive metal fragments, the polar character of metal-metal bonds in heterobimetallic complexes renders these molecules ideally poised to react with small molecule substrates via cleavage of energy-rich single and double bonds. This research project further explored such bond activation processes. In addition, metal-metal interactions were shown to dramatically affect redox potentials and promote multielectron redox activity, and it was demonstrated that metal-metal interactions provide a mechanism to tune redox potentials and access substrate reduction/activation at mild overpotentials. This research project provided a better fundamental understanding of how interactions between transition metals can be used as a strategy to promote and/or control chemical transformations related to the clean production of fuels. While this project focused on the study of homogeneous systems, the broad conclusions drawn from these investigations are applicable to heterogeneous catalysis as well, particularly to heterogeneous processes that occur at interfaces in multicomponent systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Confronting interacting dark radiation scenarios with cosmological data

Dark radiation (DR) is generally predicted in new physics scenarios that address fundamental puzzles of the Standard Model or tensions in the cosmological data. Cosmological data have the sensitivity to constrain not only the energy density of DR but also whether it is interacting. In this paper, we present a systematic study of five types of interacting DR (free-streaming, fluid, decoupling, instantaneous decoupling, and recoupling DR) and their impact on cosmological observables. We modify the Boltzmann hierarchy to describe all these types of interacting DR under the relaxation time approximation. We, for the first time, robustly calculate the collision terms for recoupling scalar DR and provide a better estimation of the recoupling transition redshift. We demonstrate the distinct features of each type of DR on the cosmic microwave background and matter power spectra. We perform Markov-chain Monte Carlo scans using the Planck 2018 data and baryon acoustic oscillation data. Assuming no new physics in the standard model neutrino sector, we find no statistically significant constraints on the couplings of DR, although there is a slight preference for the fluidlike limit of all the cases. In the case of instantaneous decoupling DR, this limit corresponds to a late transition redshift around recombination. Furthermore, the ΔN eff constraint varies marginally depending on the type of DR.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

From Nucleons to Nuclei: Enabling Discovery for Neutrinos, Dark Matter and More

Neutrino interaction uncertainties are a limiting factor in current and next generation experiments probing the fundamental physics of neutrinos, a unique window on physics beyond the Standard Model. Our understanding of the elementary neutrino-nucleon amplitudes at the heart of the neutrino interaction program relies on experiments from an earlier age whose statistical and systematic precision are insufficient for current needs. The workshop brings together physicists with a diverse range of expertise to discuss the status of neutrino-nucleus scattering and to explore (i) the quantitative impact of better constraints on the elementary amplitudes; (ii) the scientific impact of a new hydrogen or deuterium target experiment; (iii) the optimal design and technical feasibility of a new hydrogen or deuterium target experiment; and (iv) complementary constraints on the elementary amplitudes from other methods. The tools and techniques required for understanding neutrino-nucleus interactions are common to many problems at the interface of particle and nuclear physics. The workshop will discuss new developments and prospects for related topics and new physics searches, including dark matter interactions with the Standard Model and neutrinoless double beta decay.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Modified Brink-Axel hypothesis for astrophysical Gamow-Teller transitions

Weak interaction charged current transition strengths from highly excited nuclear states are fundamental ingredients for accurate modeling of compact object composition and dynamics, but are difficult to obtain either from experiment or theory. For lack of alternatives, calculations have often fallen back upon a generalized Brink-Axel hypothesis, that is, assuming the strength function (transition probability) is independent of the initial nuclear state but depends only upon the transition energy and the weak interaction properties of the parent nucleus ground state. Here we present numerical evidence for a modified “local” Brink-Axel hypothesis for Gamow-Teller transitions for pf-shell nuclei relevant to astrophysical applications. Specifically, while the original Brink-Axel hypothesis does not hold globally, strength functions from initial states nearby in energy are similar within statistical fluctuations. This agrees with previous work on strength function moments. Using this modified hypothesis, we can tackle strength functions at previously intractable initial energies, using semiconverged initial states at arbitrary excitation energy. Our work provides a well-founded method for computing accurate thermal weak transition rates for medium-mass nuclei at temperatures occurring in stellar cores near collapse. We finish by comparing results to previous calculations of astrophysical rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Diffusion Barrier Selection from Refractory Metals (Zr, Mo and Nb) via Interdiffusion Investigation for U-Mo RERTR Fuel Alloy

U-Mo alloys are being developed as low enrichment monolithic fuel under the Reduced Enrichment for Research and Test Reactor (RERTR) Program. Diffusional interactions between the U-Mo fuel alloy and Al-alloy cladding within the monolithic fuel plate construct necessitate incorporation of a barrier layer. Fundamentally, a diffusion barrier candidate must have good thermal conductivity, high melting point, minimal metallurgical interaction, and good irradiation performance. Refractory metals, Zr, Mo, and Nb are considered based on their physical properties, and the diffusion behavior must be carefully examined first with U-Mo fuel alloy. Solid-to-solid U-10wt.%Mo vs. Mo, Zr, or Nb diffusion couples were assembled and annealed at 600, 700, 800, 900 and 1000 degrees C for various times. The interdiffusion microstructures and chemical composition were examined via scanning electron microscopy and electron probe microanalysis, respectively. For all three systems, the growth rate of interdiffusion zone were calculated at 1000, 900 and 800 degrees C under the assumption of parabolic growth, and calculated for lower temperature of 700, 600 and 500 degrees C according to Arrhenius relationship. The growth rate was determined to be about 10 3 times slower for Zr, 10 5 times slower for Mo and 10 6 times slower for Nb, than the growth rates reported for the interaction between the U-Mo fuel alloy and pure Al or Al-Si cladding alloys. Zr, however was selected as the barrier metal due to a concern for thermo- mechanical behavior of UMo/Nb interface observed from diffusion couples, and for ductile-to-brittle transition of Mo near room temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Quantum-mechanical calculations of residual current density excited during gas ionisation by an intense two-colour laser pulse

By solving analytically and numerically the three-dimensional time-dependent Schrödinger equation, we have studied the excitation of a residual current density during gas ionisation by a two-colour laser pulse containing a field at the fundamental frequency and an additional field at the doubled frequency. We have found the dependences of the residual current density on the phase shift between the components of the field and on the intensity of the fundamental harmonic. It is shown that the strong-field approximation taking into account the interaction of freed electrons with the parent ion yields a good quantitative agreement with the results of direct numerical simulation. (extreme laser radiation: physics and fundamental applications)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Neutrino Scattering Measurements on Hydrogen and Deuterium: A Snowmass White Paper

Neutrino interaction uncertainties are a limiting factor in current and next-generation experiments probing the fundamental physics of neutrinos, a unique window on physics beyond the Standard Model. Neutrino-nucleon scattering amplitudes are an important part of the neutrino interaction program. However, since all modern neutrino detectors are composed primarily of heavy nuclei, knowledge of elementary neutrino-nucleon amplitudes relies heavily on experiments performed in the 1970s and 1980s, whose statistical and systematic precision are insufficient for current needs. In this white paper, we outline the motivation for attempting measurements on hydrogen and deuterium that would improve this knowledge, and we discuss options for making these measurements either with the DUNE near detector or with a dedicated facility.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Neutrino Scattering Measurements on Hydrogen and Deuterium: A Snowmass White Paper

Alvarez-Ruso, Luis↗

DOE OSTI2025

Trustworthiness and Trust: Identifying Factors that Drive Successful Human-AI Interaction in Nuclear Power Plant Applications

Emerging technologies such as artificial intelligence (AI) and machine learning (ML) are rapidly evolving and considered a promising tool for efficient and continued safe operations of the U.S. nuclear power plants (NPPs). Emerging AI techniques like large language models (LLMs) are one such technology that may support personnel at existing NPPs perform work more efficiently. For example, operators may query the current operational status of a power plant via a chat interface leveraging LLMs to access plant-related information in an interactive manner rather than manually collecting various sensor data for tasks such as surveillances or completing work orders. This is a fundamental shift in the way operators currently perform their tasks today. The literature of human-automation interaction indicates that trust is a crucial factor that drives successful interaction between a human operator and an automated system, like an AI-infused NPP application. This work presents the results of a literature review on key factors that relate to trust in AI/LLM technologies for NPP applications. The relevant literature of human factors and cognitive engineering has identified various factors related to trust including trustworthiness, performance characteristics, operator skill and perceived risk. This preliminary literature review will guide development and evaluation of models involving the identified factors influencing trust in AI and develop a framework for human-centered design for interface between humans and AI. By addressing trust, this work supports developing a technical basis for designing key characteristics of AI/LLM to support calibrated trust, which will ultimately support wide-scale adoption of AI/LLM technologies, as well as ensure safe, effective, and reliable use.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Searches for New Long-Lived Particles and Upgrade to the ATLAS Inner Detector (Final Technical Report)

The search for new fundamental particles is one of the defining goals of the Large Hadron Collider (LHC). The discovery of the Higgs Boson by the ATLAS and CMS collaborations provided the capstone of the Standard Model of particle physics, but outstanding questions remain. Why does the Higgs boson have a mass of 125 GeV when its natural mass would be many orders of magnitude larger? Is there a universal symmetry which unites all three forces described by the Standard Model? Can that symmetry be extended to include gravity? Is dark matter, evidenced by astronomical observations, made of a particle that interacts via Standard Model forces with the rest of matter? Together, these motivations provide compelling arguments that new physical processes await discovery. This project addressed some outstanding questions about the fundamental particles and their interactions with the ATLAS experiment at the Large Hadron Collider. In particular, the project improved the discovery potential for new, long- lived particles produced via electroweak processes in proton-proton collisions and set world-leading limits on their existence for certain values of their potential mass and lifetime. To achieve this, the project developed new data analysis methods, developed new triggers to select events with new long-lived particles during data-taking of the ATLAS experiment, and analyzed the largest proton–proton collision dataset ever produced. The project also supported significant development of the data acquisition software for the upgrade to the ATLAS inner detector, the Inner TracKer (ITk). The upgrade of the ATLAS inner detector is essential to the success of the entire Phase II physics program on ATLAS. Personnel supported by the project provided support for integration, assembly, and testing of the inner two layers of the ITk pixel system during its prototype and pre-production phase. Four PhD students and two post-doctoral scholars were supported by the grant and received invaluable scientific training as part of the research endeavor. The students and postdocs gained essential professional skills in the areas of advanced data analysis techniques, statistical analysis of data and simulation, programming in C++ and Python, hardware and instrumentation development, and presentation and collaboration skills. Additionally, approximately ten undergraduate students supported through other funding sources participated in research activities synergistic with the goals of this project, receiving essential mentorship from the personnel supported by this project.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Local Electronic And Dielectric Properties at Nanosized Interfaces (Final Report)

The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell operation. The objective of this research was to determine the size and interface atomic structure dependence of the electronic properties of metal/oxide interfaces using model materials systems of noble metals on SrTiO 3 surfaces; and to develop experimental techniques to probe spatially localized properties under extreme conditions. The outcomes of this research summarized in more detail below include; Discovery of the presence of multiple size dependent transport mechanisms at nanoscale interfaces and determination of the critical size parameter associated with a transition from one to another; Determination of the effect of interface atomic structure and electronic structure at nanoscale interfaces on electronic transport across the interfaces, in particular the role of states associated with under coordinated cations enabling resonant tunneling and/or band bending; Discovery and characterization of size dependent resistive switching at nanoscale interfaces; These advances required the development of a process to produce nanosized contacts with controlled interface orientation over sizes (diameters) ranging from 20-500nm and the determination of the mechanical and electrical parameters for robust and accurate measurement of frequency dependent properties of nanoscale interfaces; Invention of a chamber that enables in situ scanning probe microscopy and spectroscopy at high temperature and reactive gas environments; and First measurement of interface properties in an operating solid oxide fuel cell, quantifying the local electrical potentials and energies associated with two reaction mechanisms.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗