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DOE OSTI2024

Information and Statistics in Nuclear Experiment and Theory (ISNET)

As with all empirical sciences, nuclear physics operates in the virtuous cycle of the scientific method: observations inspire theoretical models; models lead to new predictions; predictions are tested in experiments; experiments lead to new observations; and so on. Evaluating what we are inferring, and how certain we are of it, is key to this process. These requirements, and a general interest in applying novel statistical, mathematical, and computational techniques, led to the formation of a dedicated research community entitled “Information and Statistics in Nuclear Experiment and Theory (ISNET)” (https://isnet-series.github.io/), which now includes more than 300 members. While the community’s interests lean toward nuclear theory, the unifying theme for this group is the inference of knowledge from data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation

Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Understanding Decision-Relevant Regional Data Products: Workshop Report

A broad community of climate adaptation practitioners, stakeholders and policymakers rely on historical reconstructions and future projections of local to regional climate. To be of value to these users, climate data must be credible, salient, and authoritative (Cash et al. 2002). Namely, data must be consistent with our physical understanding of the global Earth system, must be relevant for informing the decision-making process, and must be backed by expert judgment. As more and more data products have become available, multiple challenges have emerged around the production, evaluation, selection, and use of these data products. Consequently, to ensure crucial decisions leverage the best possible historical and future physical climate data, there is a pressing need to develop a coordinated national climate data strategy that is inclusive of all relevant communities of practice.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

The holar wind

String theory in AdS 3 with purely NS-NS fluxes and vanishing RR moduli has a continuum of winding string excitations in radial plane wave states. BTZ black holes can emit such strings, which then flow out toward the AdS 3 boundary as a stream of massive quanta, and form a black hole analogue of the solar wind. The winding string sector thus provides a decay channel for the black hole to evaporate without having either to couple the system to an external reservoir or to match the AdS 3 throat onto an asymptotically flat region. We compute the emission amplitude of this “holar wind” in the semi-classical approximation, and consider the associated version of the black hole information paradox.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

The Linkage Between Electro-Chemical Mechanical Instabilities in Battery Materials

Battery chemistry must be diversified to achieve a sustainable energy landscape by effectively utilizing renewable energy sources. Alkali metal-ion, all-solid-state, metal–air batteries, and multivalent batteries offer unique cost, safety, raw material abundance, energy, and power density solutions. However, realizing these “beyond Li-ion batteries” must uncover their working principles and performance & property relationships. In this aspect, mitigating chemo-mechanical instabilities in the structure and surface of the electrodes plays a crucial role in their performance. Unfortunately, the coupling between electrochemical and mechanical interactions is often poorly understood due to a lack of operando characterization. Here, this review article explains the working principles of curvature measurement and digital image correlation for measuring stress and strain generations in battery materials. We provided specific examples of how these operando mechanical measurements shed light on instabilities in alkali metal ion electrodes, solid electrolytes, Li-O 2 batteries, and aqueous Zn-ion batteries. Operando mechanical measurements offer an effective way to map changes in the physical fingerprint of the battery materials, therefore providing crucial information to elucidate instabilities in battery materials.

25 ENERGY STORAGE↗

DOE OSTI2024

Cluster expansion by transfer learning for phase stability predictions

Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster expansions provide accurate phase stability predictions but are computationally demanding to parameterize from first principles, especially for structures of low dimension or with a large number of components, such as interfaces or multimetal catalysts. We overcome this trade-off via transfer learning. Using Bayesian inference, we incorporate prior statistical knowledge from machine-learned and physics-based potentials, enabling us to sample the most informative configurations and to efficiently fit first-principles cluster expansions. Furthermore, this algorithm is tested on Pt:Ni, showing robust convergence of the mixing energies as a function of sample size with reduced statistical fluctuations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Biofouling of filtration membranes in wastewater reuse: In situ visualization with confocal laser scanning microscopy

The filtration membranes utilized in advanced treatment of municipal wastewater are prone to biological fouling. Permeability loss and water recovery limitations due to fouling necessitate additional pretreatment and membrane cleaning, which raise the cost of water reuse. Better fouling mitigation calls for a deeper understanding of biofilm behavior on water reuse membranes. This study uses confocal microscopy to monitor biofouling under realistic conditions. To simulate water reuse, a miniature flow cell with microfiltration and ultrafiltration membranes was operated under typical filtration conditions using secondary effluent from California's East Bay Municipal Utility District. The growing biofilms were stained for extracellular polymeric substances and live and dead cells, and they were monitored in situ under filtration conditions with a confocal laser scanning microscope to produce 2-D and 3-D images. In situ image series revealed biofilm growth and removal processes including internal and external fouling, extracellular polymeric substance production, wrinkling, delamination, and film re-deposition. Additionally, changes in biofilm morphology between in situ and ex situ images highlighted limitations of ex situ imaging. Here, these results provide insight into the physical and biological mechanisms of biofouling in hopes of informing the development of improved techniques for biofouling mitigation.

ultrafiltration↗

DOE OSTI2025

BBN-simple: How to bake a universe-sized cake

Big Bang Nucleosynthesis (BBN), the process of creation of lightest elements in the early universe, is a highly robust, precise, and ultimately successful theory that forms one of the three pillars of the standard hot-Big-Bang cosmological model. Existing theoretical treatments of BBN and the associated computer codes are accurate and flexible, but are typically highly technical and opaque, and not suitable for pedagogical understanding of the BBN. Here we present BBN-simple - a from-scratch numerical calculation of the lightest element abundances pitched at an advanced undergraduate or beginning graduate level. We review the physics of the early universe relevant for BBN, provide information about the reaction rates, and discuss computational-mathematics background that is essential in setting up a BBN calculation. Here, we calculate the abundances of the principal nuclear species in a standard cosmological model, and find a reasonably good agreement with public precision-level BBN codes.

Big bang nucleosynthesis↗

DOE OSTI2023

Temperature and anion ligand field dependence of LnCl 3 (Ln = Nd, Dy, Sm) electronic absorption spectra in LiCl–KCl eutectic molten salt

A comprehensive knowledge of the coordination, bonding, and speciation of elements in molten salt mixtures is necessary to understand and predict the chemical and physical properties of the salt. Absorption spectroscopy can yield information about the chemistry of species of interest in alkali halide molten salt mixtures by revealing information about the electronic structure and transitions of those species. In this study, ultraviolet (UV), visible (vis), and near-infrared (NIR) absorption spectroscopy was used to examine changes to the electronic structure of trivalent Nd, Sm, and Dy in LiCl–KCl eutectic molten salt with changes in temperature and the anion composition of the melt. With increasing temperature, changes to spectral features suggest a distortion of the coordination complexes. Changes to lineshape with the substitution of alternative halide anions were examined and analyzed, revealing differences in the coordination for I – versus F – with the lanthanides. Gaussian peak fitting was used to show that the changes in lineshape with the progressive addition of F – anions can be explained by the superposition of a set of absorption bands from complexes with all Cl – anion ligands and a set of blueshifted absorption bands from complexes containing both F – and Cl – anion ligands. Finally, this work yields a new method to analyze and interpret change to electronic absorption spectra for f-block elements dissolved in alkali halide molten salts as well as new observations of the interactions of larger and smaller halide anions with lanthanides in Cl – -based molten salts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

Measurements of an AC-LGAD strip sensor with a 120 GeV proton beam

The development of detectors that provide high resolution in four dimensions has attracted wide-spread interest in the scientific community for several applications in high-energy physics, nuclear physics, medical imaging, mass spectroscopy as well as quantum information. In addition to high time resolution and thanks to the AC-coupling of the electrodes, LGAD silicon sensors can provide high resolution in the measurement of spatial coordinates of an incident minimum ionizing particle. Such AC-coupled LGADs, also known as AC-LGADs, are therefore considered as candidates for future detectors to provide 4-dimensional measurements in a single sensing device with 100% fill factor. This article presents the first characterization of an AC-LGAD sensor with a proton beam of 120 GeV momentum at Fermilab. The sensor consists of strips with 80 μm width, fabricated at Brookhaven National Laboratory. The signal properties, efficiency, spatial, and time resolution are presented. Overall, the experimental results show that the time resolution of such an AC-LGAD is compatible to standard LGADs with similar gain, and that AC-LGADs can be segmented with fine pitches as standard strip or pixel detectors.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Signal formation and sharing in AC-LGADs using the ALTIROC 0 front-end chip

The development of detectors that provide high resolution in four dimensions has attracted wide-spread interest in the scientific community for applications in high-energy physics, nuclear physics, medical imaging, mass spectroscopy as well as quantum information. However, finding a technology capable of fulfilling such aspiration proved to be an arduous task. Among other silicon-based candidates, the Low-Gain Avalanche Diode (LGAD) has already shown excellent timing performances but proved to be unsuitable for fine pixelization. Therefore, the AC-coupled LGAD (AC-LGAD) approach was introduced to provide high resolution in both time and space, making it a promising candidate for future 4D detectors. However, appropriate readout electronics must be developed to match the sensor's fast-time and fine-pitch capabilities. This is currently a major technological challenge. Here, we test AC-LGAD prototypes read out by the fast-time ASIC ALTIROC 0, originally developed for the readout of DC-coupled LGADs for the ATLAS experiment at the High Luminosity-LHC. Signal generated by either betas from a 90 Sr source or a focused infra-red laser were analyzed. This paper details the first successful readout of an AC-LGAD sensor using a readout chip. This result will pave the way for the design and construction of a new generation of AC-LGAD-based 4D detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Dark energy survey year 3 results: Cosmology with peaks using an emulator approach

ABSTRACT We constrain the matter density Ωm and the amplitude of density fluctuations σ8 within the ΛCDM cosmological model with shear peak statistics and angular convergence power spectra using mass maps constructed from the first three years of data of the Dark Energy Survey (DES Y3). We use tomographic shear peak statistics, including cross-peaks: peak counts calculated on maps created by taking a harmonic space product of the convergence of two tomographic redshift bins. Our analysis follows a forward-modelling scheme to create a likelihood of these statistics using N-body simulations, using a Gaussian process emulator. We take into account the uncertainty from the remaining, largely unconstrained ΛCDM parameters (Ωb, ns, and h). We include the following lensing systematics: multiplicative shear bias, photometric redshift uncertainty, and galaxy intrinsic alignment. Stringent scale cuts are applied to avoid biases from unmodelled baryonic physics. We find that the additional non-Gaussian information leads to a tightening of the constraints on the structure growth parameter yielding $S_8~\equiv ~\sigma _8\sqrt{\Omega _{\mathrm{m}}/0.3}~=~0.797_{-0.013}^{+0.015}$ (68 per cent confidence limits), with a precision of 1.8 per cent, an improvement of 38 per cent compared to the angular power spectra only case. The results obtained with the angular power spectra and peak counts are found to be in agreement with each other and no significant difference in S8 is recorded. We find a mild tension of $1.5 \, \sigma$ between our study and the results from Planck 2018, with our analysis yielding a lower S8. Furthermore, we observe that the combination of angular power spectra and tomographic peak counts breaks the degeneracy between galaxy intrinsic alignment AIA and S8, improving cosmological constraints. We run a suite of tests concluding that our results are robust and consistent with the results from other studies using DES Y3 data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Enhanced ferroelectric and piezoelectric properties of BCT-BZT at the morphotropic phase boundary driven by the coexistence of phases with different symmetries

The discovery of lead-free piezoelectric materials is crucial for future information and energy storage applications. Enhanced piezoelectric and other physical properties are commonly observed near the morphotropic phase boundary (MPB) composition of ferroelectric solid solutions. The (1 – x)Ba(Zr 0.2 Ti 0.8 )O 3 -x(Ba0.7Ca0.3)TiO 3 (BZT-xBCT) system exhibits a large electromechanical response around its MPB region at x = 0.5. Here, we report experimental and theoretical results of BZT-xBCT over a wide composition range (0.3 ≤ x ≤ 1.0). X-ray diffraction and Raman spectroscopy studies indicate a composition-induced structural phase transition from a rhombohedral (R3m) phase at x ≤ 0.4 to a tetragonal (P4mm) phase at x ≥ 0.6 through a multiphase coexistence region at 0.45 ≤ x ≤ 0.55 involving orthorhombic + tetragonal (Amm2 + P4mm) phases. First-principles calculations elucidate the phase competition in the coexistence region. The critical composition (x = 0.5) displays enhanced dielectric, ferroelectric, and piezoelectric properties, where notably d 33 ~ 320 pC/N. This paper provides clear evidence of Amm2+P4mm crystallographic phases in the MPB region, which is responsible for the improved functional properties.

MPB↗

DOE OSTI2025

Revisiting the assignment of atomic charges in metal oxides based on core-level x-ray photoelectron spectra: The case of Ti in SrTiO3(001)

We demonstrate that assigning formal charges to transition metal (TM) cations based on core-level (CL) x-ray photoemission binding energies in oxides leads to physically inconsistent pictures of electronic structure. O 2p–TM 3d hybridization is well known to result in significant covalency in TM–O bonds, thereby reducing TM cation charges from their fully ionic values. However, the ionic bonding model remains the working paradigm for assigning TM CL features, and the resulting cation charges are often taken to be representative of the material under study. Here, we show that a more physically meaningful way to assign charges is to extract information about charge distributions utilizing Dirac–Hartree–Fock theory to calculate CL spectra from first principles and then use the resulting wave functions to determine charges based on orbital occupancies. TM cation charges can also be determined using density functional theory and Bader population analysis. We illustrate these two methods using the Ti 2p spectrum for SrTiO3(001) and show that the agreement between them is excellent. Significantly, the resulting Ti charge is considerably lower than the formal charge. The high degree of similarity between the Ti 2p spectrum for SrTiO3 and those for the rutile and anatase polymorphs of TiO2 suggests that the charge densities surrounding Ti in the latter materials are similar to that in SrTiO3. Taking a broader perspective, oxides containing other first-row transition metals also exhibit covalent character, leading to TM cation charges lower than the analogous fully ionic values in these materials as well.

Chambers, Scott A. (ORCID:000000025415043X)↗

DOE OSTI2024

Fractional Statistics

The quantum-mechanical description of assemblies of particles whose motion is confined to two (or one) spatial dimensions offers many possibilities that are distinct from bosons and fermions. We call such particles anyons. The simplest anyons are parameterized by an angular phase parameter θ. θ = 0, π correspond to bosons and fermions, respectively; at intermediate values, we say that we have fractional statistics. In two dimensions, θ describes the phase acquired by the wave function as two anyons wind around one another counterclockwise. It generates a shift in the allowed values for the relative angular momentum. Composites of localized electric charge and magnetic flux associated with an abelian U(1) gauge group realize this behavior. More complex charge-flux constructions can involve nonabelian and product groups acting on a spectrum of allowed charges and fluxes, giving rise to nonabelian and mutual statistics. Interchanges of nonabelian anyons implement unitary transformations of the wave function within an emergent space of internal states. Anyons of all kinds are described by quantum field theories that include Chern–Simons terms. The crossings of one-dimensional anyons on a ring are unidirectional, such that a fractional phase θ acquired upon interchange gives rise to fractional shifts in the relative momenta between the anyons. The quasiparticle excitations of fractional quantum Hall states have long been predicted to include anyons. Recently, the anyon behavior predicted for quasiparticles in the ν = 1/3 fractional quantum Hall state has been observed in both scattering and interferometric experiments. Excitations within designed systems, notably including superconducting circuits, can exhibit anyon behavior. Such systems are being developed for possible use in quantum information processing.

Physics↗

DOE OSTI2021

Building Performance Database API (BPD API) v2.1

The Building Performance Database (BPD) is the largest publicly-available source of measured energy performance data for buildings in the United States. It contains information about the building's energy use, location, and physical and operational characteristics. The BPD can be used by building owners, operators, architects and engineers to compare a building's energy efficiency against customized peer groups, identify energy efficiency opportunities, and set energy efficiency targets. It can also be used by energy efficiency program implementers and policymakers to analyze energy efficiency features and trends in the building stock. The BPD compiles data from various data sources, converts it into a standard format, cleanses and quality checks the data, and provides users with access to the data in a way that maintains anonymity for data providers. This software is the database and the Application Programming Interface (API). Users can utilize the BPD's data to develop their own applications using the API. Version 2.1 included a major update for multiple years of data and refactoring of code for faster queries.

Mathew, Paul↗

DOE OSTI2022

Applying Quantum Tomography to Hadronic Interactions

A proper description of inclusive reactions is expressed with density matrices. Quantum tomography reconstructs density matrices from experimental observables. We review recent work that applies quantum tomography to practical experimental data analysis. Almost all field-theoretic formalism and modeling used in a traditional approach is circumvented with great efficiency. Tomographically-determined density matrices can express information about quantum systems which cannot in principle be expressed with distributions defined by classical probability. Topics such as entanglement and von Neumann entropy can be accessed using the same natural language where they are defined. A deep relation exists between separability, as defined in quantum information science, and factorization, as defined in high energy physics. Factorization acquires a non-perturbative definition when expressed in terms of a conditional form of separability. An example illustrates how to go from data for momentum 4-vectors to a density matrix while bypassing almost all the formalism of the Standard Model.

Martens, J. C.↗