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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fatigue analysis of the Spallation Neutron Source 2 MW target design

Upgrades to the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory are under way with two major projects. The first project is the Proton Power Upgrade (PPU), which will double the power capacity of the SNS accelerator system to enable the operation of a future second neutron source target station—the second project. PPU also will increase power to the SNS first target station – which currently operates at 1.4 MW with 1.0 GeV protons – to 2 MW with 1.3 GeV protons. Final design of the PPU 2 MW target module is finished, including all necessary design and analysis calculations. The fatigue evaluation described herein is an assessment of the fitness of the PPU 2 MW target mercury vessel to resist failure from cyclic loading from the pulsed 60 Hz proton beam and thermal changes from disrupted operation. In addition to the reliability predictions, the method, detail, and depth of this fatigue evaluation are superior to those of past target design assessments. Furthermore, the thermal fatigue life is predicted to exceed 3125 thermal cycles per 1250 h of operation for all load cases. The design also meets the (relative) fatigue design goal for combined thermal and pulse loading of greater than 0.5 times the minimum fatigue life calculated for a jet-flow target design operating at 1.4 MW—the most robust design to date in terms of resistance to fatigue failure. From the onset of the PPU, it has been known that pulse loading requires effective application of helium gas injection into the target mercury to reduce beam pressure loading. For the PPU 2 MW target, none of the pulse load cases requires a maximum strain reduction from gas injection of more than 50% (for base material) to meet the fatigue design goal. This level of reduction is achievable from gas injection, according to historical strain measurements from 1.4 MW target operation. Overall, the PPU 2 MW target design is predicted to have superior resistance to fatigue failure compared with past target designs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Quarknet Project: Simulating Double-Source Plane Lenses and Einstein Rings for Domain Adaptation

Double-Source Plane Lenses (DSPLs) are a form of strong gravitational lensing that can be used to uniquely constrain cosmological parameters like the dark energy equation of state. These objects are exceedingly rare: to date, only four have been discovered in astronomical surveys, like the Sloan Digital Sky Survey and the HyperSuprimeCam Survey. Additionally, the main features of these objects are typically co-located sets of arcs, which look like Einstein Rings of single-source galaxy-galaxy lenses. Larger astronomical surveys typically have low image resolution, which significantly exacerbates issues when trying to find DSPLs. Future surveys are likely to include many more of these objects and have higher image resolution. Traditional methods for finding strong lenses struggle to identify simple galaxy-galaxy lenses. Recently, neural networks have become the standard for lens identification, but these tools have not yet been used to search for DSPLs. In this work, we use the software deeplenstronomy to simulate varied images of DSPLs and Einstein Rings – with and without noise and artifacts of observational surveys, forming a comprehensive benchmark dataset of 40,000 images. We utilise this dataset to perform experiments with convolutional neural networks to discern between the two phenomena. Sofia Grimm and Jerry Zhou are co-first authors on this work.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A High-Ceramic-Loading LATP–PVDF–Al 2 O 3 Composite Film for Lithium-Ion Batteries With Favorable Porous Microstructure and Enhanced Thermal Stability

A separator plays a crucial role in a Li-ion battery to carry liquid electrolytes while preventing short-circuiting between electrodes. Nevertheless, conventional commercial separators often exhibit poor wettability and are prone to shrink at elevated temperatures due to their limited thermal stability. Herein, we report a heat-resistant LATP–PVDF–Al 2 O 3 composite film with outstanding wetting performance. The thin film was prepared using ball mill mixing and tape-casting processes. Two solvents, NMP and glycerol, were applied to prepare the slurry, and a favorable microstructure in the film was created after drying. Here, the ionic conductivity of the film was tested at 1.39 mS cm –1 when paired with liquid electrolyte, almost double that of the commercial counterpart. The high ceramic loading of 70% improved both the thermal shrinkage resistance and dendrite inhibition of the membrane. When assembled in an NMC half-cell, the cycling capacity retentions of 92.8% and 92.1% are achieved after 50 cycles at 0.5 C and 1 C, demonstrating its capability to be used in Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Oxidation Behavior and Property Degradation of Nuclear Graphites

During its multidecade operation in the core of nuclear reactors, graphite components are subjected to aggressive and continuous exposure to a high field of ionizing and neutron irradiation, high temperature, and various types of present and postulated chemical attacks. High density, high crystallinity polygranular synthetic graphite is unique among other materials for its extraordinary capacity of resisting and adapting to the aggression inflicted by high temperature, high energy neutron bombardment and ionizing gamma radiation. But, as a carbonaceous material, even though of very high purity, graphite is reactive towards common oxidizing agents: oxygen, carbon dioxide, water. Safe operation of HTGRs relies, among other aspects, on engineered safeguard systems for efficient and continuous protection of graphite components against oxidation. Graphite oxidation behavior was, and continues to be, an important direction of theoretical and experimental research, engineering analyses, models and simulations, and design and safety regulations. The avalanche of publications, reports, experimental data, computer codes, and regulatory documents related to oxidation behavior of nuclear graphite is now accelerating to new levels, prompted by the increased interest for nuclear energy as a clean, carbon-free energy source. Even though public’s perception of nuclear energy advantages may still be influenced by the memories of past accidents of nuclear reactors from generations II and III, the community of informed scientists and engineers, regulators and statemen knows that generation IV of nuclear reactors is designed at very high safety standards, doubled by great advances of scientific knowledge and technological progress. One of routes of these recent advances is directed at better understanding of graphite oxidation behavior, its relationship with graphite manufacturing and microstructural properties, along with the effects of various environmental factors and process variables. Together, the recent progress in manufacturing, properties characterization, and modeling of intricated physical and chemical processes that concur to the oxidation behavior led to development of powerful simulation codes able to analyze various scenarios of normal operation and hypothetical off-normal events, and thus to clearly specify the allowable parameters envelopes for the designers, constructors, and operators of current and future modular HTGRs. This review begins with an introduction on manufacturing methods, structure, and properties of nuclear graphite, including basic requirements that this specialty graphite type must satisfy for nuclear use. It continues with a chapter on environmental effects on nuclear graphite, where emphasis is placed less on irradiation and much more on oxidation phenomena, their safety implications, and the basic traits of chronic and acute oxidation by air (oxygen) and water (humidity, steam). Particular attention is placed on the three graphite grades of interest for this document (IG-110, NBG-18, PCEA). A chapter on properties degradation induced by oxidation follows, with focus on density, dimensional, and mechanical properties changes. The next chapter is intended as a brief review of various approaches used for modeling of graphite oxidation behavior. It summarizes the progress of oxidation models, from the early attempts to complex computational approaches interfaced with specialized computer codes designed for nuclear reactor simulations. Last, a list is presented of knowledge gaps where more research is needed. A short summary concludes the review.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assembly of Building Blocks by Double-End-Anchored Polymers in the Dilute Regime Mediated by Hydrophobic Interactions at Controlled Distances

Hierarchical assembly of building blocks via competing, orthogonal interactions is a hallmark of many of nature’s composite materials that do not require highly specific ligand-receptor interactions. To mimic this assembly mechanism requires the development of building blocks capable of tunable interactions. In the present work, we explored the interplay between repulsive (steric and electrostatic) and attractive hydrophobic forces. The designed building blocks allow hydrophobic forces to effectively act at controlled, large distances, to create and tune the assembly of membrane-based building blocks under dilute conditions and affect their interactions with cellular membranes via physical cross-bridges. Specifically, we employed double-end-anchored poly(ethylene glycol)s (DEA-PEGs)—hydrophilic PEG tethers with hydrophobic tails on both ends. Using differential-interference-contrast optical microscopy, synchrotron small angle X-ray scattering (SAXS), and cryogenic electron microscopy, we investigated the ability of DEA-PEGs to mediate assembly in the dilute regime on multiple length scales and on practical time scales. The PEG length, anchor hydrophobicity, and molar fraction of DEA-PEG molecules within a membrane strongly affect the assembly properties. Additional tuning of the intermembrane interactions can be achieved by adding repulsive interactions via PEG-lipids (steric) or cationic lipids to the DEA-PEG-mediated attractions. Further, while the optical and electron microscope imaging methods provided qualitative evidence of the ability of DEA-PEGs to assemble liposomes, the SAXS measurements and quantitative line-shape analysis in dilute preparations demonstrated that the ensemble average of loosely organized liposomal assemblies maintains DEA-PEG concentration-dependent tethering on defined nanometer length scales. For cationic liposome–DNA nanoparticles (CL–DNA NPs), aggregation induced by DEA-PEGs decreased internalization of NPs by cells, but tuning the DEA-PEG-induced attractions by adding repulsive steric interactions via PEG-lipids limited aggregation and increased NP uptake. However, confocal microscopy imaging together with colocalization studies with Rab11 and LysoTracker as markers of intracellular pathways showed that modifying CL–DNA NPs with DEA-PEGs alters their interactions with the plasma and endosomal membranes.

- x-ray scattering↗
DOE OSTI2021

Flavonoids naringenin chalcone, naringenin, dihydrotricin, and tricin are lignin monomers in papyrus

Recent studies demonstrate that several polyphenolic compounds produced from beyond the canonical monolignol biosynthetic pathways can behave as lignin monomers, participating in radical coupling reactions and being incorporated into lignin polymers. Here, we show various classes of flavonoids, the chalconoid naringenin chalcone, the flavanones naringenin and dihydrotricin, and the flavone tricin, incorporated into the lignin polymer of papyrus (Cyperus papyrus L.) rind. These flavonoids were released from the rind lignin by Derivatization Followed by Reductive Cleavage (DFRC), a chemical degradative method that cleaves the β-ether linkages, indicating that at least a fraction of each was integrated into the lignin as β-ether-linked structures. Due to the particular structure of tricin and dihydrotricin, whose C-3' and C-5' positions at their B-rings are occupied by methoxy groups, these compounds can only be incorporated into the lignin through 4'–O–β bonds. However, naringenin chalcone and naringenin have no substituents at these positions and can therefore form additional carbon–carbon linkages, including 3'– or 5'–β linkages that form phenylcoumaran structures not susceptible to cleavage by DFRC. Furthermore, Nuclear Magnetic Resonance analysis indicated that naringenin chalcone can also form additional linkages through its conjugated double bond. The discovery expands the range of flavonoids incorporated into natural lignins, further broadens the traditional definition of lignin, and enhances the premise that any phenolic compound present at the cell wall during lignification could be oxidized and potentially integrated into the lignin structure, depending only on its chemical compatibility. This study indicates that papyrus lignin has a unique structure, as it is the only lignin known to date that integrates such a diversity of phenolic compounds from different classes of flavonoids. This discovery will open up new ways to engineer and design lignins with specific properties and for enhanced value.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO 2

We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO 2 based on Density Functional Theory calculations and a quantum double well approximation. We find that results are relatively insensitive to choice of exchange correlation functional. In addition, the representation of spin in the system and use of an extended Hubbard U correction has only a small effect on hydrogen point defect formation energies when the PuO 2 lattice is held fixed at the experimental density. We then compute approximate activation energies for transitions between hydrogen interstitial sites seeded by a semi-empirical quantum model and determine the quantum tunneling enhancement relative to classical kinetic rates. Our model indicates that diffusion rates in H/PuO 2 systems could be enhanced by more than one order of magnitude at ambient conditions and that these effects persist at high temperature. The method we propose here can be used as a fast screening tool for assessing possible quantum nuclear vibrational effects in any number of condensed phase materials and surfaces, where hydrogen hopping tends to follow well defined minimum energy pathways.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spectroscopic analysis of Pu-bearing compounds in double-walled cells

Spectroscopic analysis of radiological materials has been historically limited to radiological labs with older or less advanced scientific instrumentation. The development of double-walled cells (DWCs) at the Savannah River National Laboratory (SRNL) has enabled Pu-bearing compounds to be removed from radiological laboratories and studied in our radiologically clean spectroscopy laboratory with state-of-the-art instrumentation. In this manuscript, we discuss the contributions of DWCs that have allowed the application of Raman spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), diffuse reflectance spectroscopy (DRS) in the shortwave infrared, and gamma spectroscopy at SRNL. Significant advances have been made in the understanding of the thermal decomposition of Pu(III) and Pu(IV) oxalates, alpha-induced damage to the PuO 2 crystal lattice, and the effect of calcination temperatures on the quality of PuO 2 . These techniques have enabled methods to conduct PuO 2 age dating since last calcination and estimate the calcination temperature with Raman spectroscopy and DRS. Additional spectroscopic information measured with DRIFTS has enabled the observation of the evolution of carbon species with calcination temperature, while gamma spectroscopy provides information on age dating since last purification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

The Role of SnO2 Processing on Ionic Distribution in Double-Cation-Double Halide Perovskites

Moving toward a future of efficient, accessible, and less carbon-reliant energy devices has been at the forefront of energy research innovations for the past 30 years. Metal-halide perovskite (MHP) thin films have gained significant attention due to their flexibility of device applications and tunable capabilities for improving power conversion efficiency. Serving as a gateway to optimize device performance, consideration must be given to chemical synthesis processing techniques. Therefore, how does common substrate processing techniques influence the behavior of MHP phenomena such as ion migration and strain? Here, we demonstrate how a hybrid approach of chemical bath deposition (CBD) and nanoparticle SnO2 substrate processing significantly improves the performance of (FAPbI3)0.97(MAPbBr3)0.03 by reducing micro-strain in the SnO2 lattice, allowing distribution of K+ from K-Cl treatment of substrates to passivate defects formed at the interface and produce higher current in light and dark environments. X-ray diffraction reveals differences in lattice strain behavior with respect to SnO2 substrate processing methods. Through use of conductive atomic force microscopy (c-AFM), conductivity is measured spatially with MHP morphology, showing higher generation of current in both light and dark conditions for films with hybrid processing. Additionally, time-of-flight secondary ionization mass spectrometry (ToF-SIMS) observed the distribution of K+ at the perovskite/SnO2 interface, indicating K+ passivation of defects to improve the power conversion efficiency (PCE) and device stability. We show how understanding the role of ion distribution at the SnO2 and perovskite interface can help reduce the creating of defects and promote a more efficient MHP device.

conductive atomic force microscopy↗
DOE OSTI2020

Carbon Thaw Rate Doubles When Accounting for Subsidence in a Permafrost Warming Experiment

Permafrost soils, which are perennially frozen soils found throughout cold regions, contain vast quantities of carbon and ice. When permafrost thaws, carbon can be lost to the atmosphere, contributing to climate change. This means it is important to track permafrost thaw, which is often done using active layer thickness, or the depth of the seasonally thawed surface layer of soil. However, ice volume can be lost from thawing permafrost, causing the soil surface to drop. Conventional measurements do not account for this surface drop, and the rate of thaw could therefore be underestimated. We found that experimentally warmed soils dropped at a rate of 6 cm year-1, mostly due to loss of ice volume and also due to the loss of soil mass. When accounting for the change in soil surface height over time, the full depth of permafrost thaw was 49% greater. The increased depth of thaw resulted in more than twice as much carbon being thawed as was estimated with standard methods that did not account for subsidence. These findings suggest that permafrost is thawing more quickly than long-term records indicate and that this could result in additional carbon release contributing to climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

DNABERT-S: pioneering species differentiation with species-aware DNA embeddings

SUMMARY: We introduce DNABERT-S, a tailored genome model that develops species-aware embeddings to naturally cluster and segregate DNA sequences of different species in the embedding space. Differentiating species from genomic sequences (i.e. DNA and RNA) is vital yet challenging, since many real-world species remain uncharacterized, lacking known genomes for reference. Embedding-based methods are therefore used to differentiate species in an unsupervised manner. DNABERT-S builds upon a pre-trained genome foundation model named DNABERT-2. To encourage effective embeddings to error-prone long-read DNA sequences, we introduce Manifold Instance Mixup (MI-Mix), a contrastive objective that mixes the hidden representations of DNA sequences at randomly selected layers and trains the model to recognize and differentiate these mixed proportions at the output layer. We further enhance it with the proposed Curriculum Contrastive Learning (C2LR) strategy. Empirical results on 28 diverse datasets show DNABERT-S's effectiveness, especially in realistic label-scarce scenarios. For example, it identifies twice more species from a mixture of unlabeled genomic sequences, doubles the Adjusted Rand Index (ARI) in species clustering, and outperforms the top baseline's performance in 10-shot species classification with just a 2-shot training. AVAILABILITY AND IMPLEMENTATION: Model, codes, and data are publically available at https://github.com/MAGICS-LAB/DNABERT_S.

Zhou, Zhihan↗
DOE OSTI2021

Failure prediction and estimation of failure parameters

Machine-learning methods and apparatus are disclosed to determine frictional state or other parameters in an earthquake zone or other failing medium, using acoustic emission, seismic waves, or other detectable indicators of microscopic processes. Predictions of future failures are demonstrated in different regimes. A classifier is trained using time series of acoustic emission data along with historic data of frictional state or failure events. In disclosed examples, random forests and gradient boost trees are used, and grid-search or EGO procedures are used for hyperparameter tuning. Once trained, the classifier can be applied to testing or live data in order to assess a frictional state, assess seismic hazard, or make predictions regarding a future failure event. The technology has been developed in a double direct shear apparatus, but can be widely applied to seismic faults, other terrestrial failures, or failures in man-made structures. Variations are disclosed.

Johnson, Paul Allan↗
DOE OSTI2024

Preparing angular momentum eigenstates using engineered quantum walks

Coupled angular-momentum eigenstates are widely used in atomic and nuclear physics calculations and are building blocks for spin networks and the Schur transform. To combine two angular momenta J 1 and J 2 , forming eigenstates of their total angular momentum J=J 1 +J 2 , we develop a quantum-walk scheme that does not require inputting O(j 3 ) nonzero Clebsch–Gordan (CG) coefficients classically. In fact, our scheme may be regarded as a unitary method for computing CG coefficients on quantum computers with a typical complexity of O⁡(j) and a worst-case complexity of O⁡(j 3 ). Equivalently, our scheme provides decompositions of the dense CG unitary into sparser unitary operations. Our scheme prepares angular-momentum eigenstates using a sequence of Hamiltonians to move an initial state deterministically to desired final states, which are usually highly entangled states in the computational basis. In contrast with usual quantum walks, whose Hamiltonians are prescribed, we engineer the Hamiltonians in su⁡(2)×su⁡(2), which are inspired by, but different from, Hamiltonians that govern magnetic resonances and dipole interactions. To achieve a deterministic preparation of both ket and bra states, we use projection and destructive interference to double pinch the quantum walks, such that each step is a unit-probability population transfer within a two-level system. We test our state preparation scheme on classical computers, reproducing tables of CG coefficients. Finally, we also implement small test problems on current quantum hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

In the current study, we present nonadiabatic (NAMD) and adiabatic molecular dynamics simulations of the transition-state dynamics of photoexcited cyclooctatetraene (COT). The equilibrium-state structure and absorption spectra are analyzed using the semiempirical Austin Model 1 potential. The NAMD simulations are obtained by a surface-hopping algorithm. We analyzed in detail an active excited to ground state relaxation pathway accompanied by an S 2 /S 3 (D 2d ) → S 1 (D 8h ) → S o (D 4h ) → S o (D 2d ) double-bond shifting mechanism. The simulated excitation lifetime is in good agreement with experiment. The first excited singlet state S1 plays a crucial role in the photochemistry. Here, the obtained critical molecular conformations, energy barrier, and transition-state lifetime results will provide a basis for further investigations of the bond-order inversion and photoswitching process of COT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-temperature 2D ferromagnetism in conjugated microporous porphyrin-type polymers

The need for magnetic 2D materials that are stable to the enviroment and have high Curie temperatures is very important for various electronic and spintronic applications. We have found that two-dimensional porphyrin-type aza-conjugated microporous polymer crystals are such a material (Fe-aza-CMPs). Fe-aza-CMPs are stable to CO, CO 2 , and O 2 atmospheres and show unusual adsorption, electronic, and magnetic properties. Indeed, they are semiconductors with small energy band gaps ranging from 0.27 eV to 0.626 eV. CO, CO 2 , and O 2 molecules can be attached in three different ways where single, double, or triple molecules are bound to iron atoms in Fe-aza-CMPs. For different attachment configurations we find that for CO and CO 2 a uniform distribution of the molecules is most energetically favorable while for O 2 molecules aggregation is most energetically preferable. The magnetic moments decrease from 4 to 2 to 0 for singly, doubly, triply occupied configurations for all gasses respectively. The most interesting magnetic properties are found for O 2 molecules attached to the Fe-aza-CMP. For a single attachment configuration we find that an antiferromagnetic state is favorable. When two O 2 molecules are attached, the calculations show the highest exchange integral with a value of J = 1071 μeV. This value has been verified by two independent methods where in the first method J is calculated by the energy difference between ferromagnetic and anitferromagnetic configurations. The second method is based on the frozen magnon approach where the magnon dispersion curve has been fitted by the Ising model. Finally, for the second method J has been estimated at J = 1100 μeV in excellent agreement with the first method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Novel method for the identification of the production flavor of neutral charmed mesons

We propose a new algorithm for the identification of the production flavor of neutral D mesons in the Belle II experiment. The algorithm exploits the correlation between the flavor of a reconstructed neutral D meson (signal D meson) and the electric charges of particles reconstructed in the rest of the e + e – →$c\bar{c}$ event. These include those originating from the decay of the other charm hadron produced in the event, as well as those possibly produced in association with the signal D meson. We develop the algorithm using simulation and calibrate it in data using decay modes that identify the flavor of the decaying neutral D meson. We use a data sample of e + e – collisions, corresponding to 362 fb –1 of integrated luminosity, collected by Belle II at center-of-mass energies near the Υ(4S) mass. The effective tagging efficiency in data is (47.91±0.07 (stat) ±0.51 (syst)) %, independent of the neutral-D-meson decay mode. This charm flavor tagger will approximately double the effective sample size of many CP-violation and charm-mixing measurements that so far have exclusively relied on neutral D mesons originating from D* ± decays. While developed for Belle II, the basic principles underlying the charm flavor tagger can be used in other experiments, including those at hadron colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

First Double-Differential Cross Section Measurement of Neutral-Current 𝜋 0 Production in Neutrino-Argon Scattering in the MicroBooNE Detector

We report the first double-differential cross section measurement of neutral-current neutral pion (NC⁢𝜋 0 ) production in neutrino-argon scattering, as well as single-differential measurements of the same channel in terms of final states with and without protons. The kinematic variables of interest for these measurements are the 𝜋 0 momentum and the 𝜋 0 scattering angle with respect to the neutrino beam. A total of 4971 candidate NC⁢𝜋 0 events fully contained within the MicroBooNE detector are selected using data collected at a mean neutrino energy of ∼0.8 GeV from 6.4 ×10 20 protons on target from the Booster Neutrino Beam at the Fermi National Accelerator Laboratory. After extensive data-driven model validation to ensure unbiased unfolding, the Wiener-singular-value-decomposition method is used to extract nominal flux-averaged cross sections. The results are compared to predictions from commonly used neutrino event generators, which tend to overpredict the measured NC⁢𝜋 0 cross section, especially in the 0.2–0.5 GeV/c 𝜋 0 momentum range and at forward scattering angles. Events with at least one proton present in the final state are also underestimated. This data will help improve the modeling of NC⁢𝜋 0 production, which represents a major background in measurements of charge-parity violation in the neutrino sector and in searches for new physics beyond the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Band gap predictions of double perovskite oxides using machine learning

Abstract The compositional and structural variety inherent to oxide perovskites spawn wide-ranging applications. In perovskites, the band gap E g , a key material parameter for these applications, can be optimally controlled by varying the composition. Here, we implement a hierarchical screening process in which two cross-validated and predictive machine learning models for band gap classification and regression, trained using exhaustive datasets that span 68 elements of the periodic table, are applied sequentially. The classification model separates wide band gap materials, with E g ≥ 0.5 eV, from materials which have zero or relatively small band gaps, namely E g < 0.5 eV, and the second regression model quantitatively predicts the gap value of the wide band gap compounds. The study down-selects 13,589 cubic oxide perovskite compositions that are predicted to be experimentally formable, thermodynamically stable, and have a wide band gap. Of these, a subset of 310 compounds, which are predicted to be stable and formable with a confidence greater than 90%, are identified for further investigation. Our models are methodically analyzed via performance metrics and inter-dependence of model features to gain physical insight into the band gap prediction problem. Design maps to identify the variation of band gap with substitution of different elements are also presented.

36 MATERIALS SCIENCE↗