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DOE OSTI2025

Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions

White phosphorus ignition notoriously produces the phosphoric acid anhydride P 4 O 10 , yet the intermediate oxidation steps remain undetermined. Here, we report the first geometric and vibrational characterization of two P 4 O 2 isomers, P 3 OPO and P 3 PO 2 , and substantiate a previously proposed cyclic P 4 O 2 isomer. We formally assign the infrared bands observed by Andrews and Mielke at 898 and 891 cm −1 to the antisymmetric P− O−P vibrations of P 3 OPO species. Additional bands corresponding to terminal P=O and −PO 2 stretches of P 3 OPO and P 3 PO 2 discussed herein also went unrecognized due to the peculiar bonding of P 4 O 2 species compared to oxo-bridged P 4 O x (x = 3−6) species. Sequential addition of oxygen atoms to the P 4 tetrahedron appears to form P 3 OPO and P 3 PO 2 , while cyclic P 4 O 2 is formed from P 2 O dimerization. CCSD(T) geometries, CCSD(T) + MP2[δVPT2] fundamental frequencies, and enthalpies of formation extrapolated using focal-point analysis are reported. The predicted enthalpies of formation relative to tetrahedral P 4 plus 3 Σ g − O 2 for bent-P 3 OPO, extended-P 3 OPO, P 3 PO 2 , and cyclic-P 4 O 2 are −93, −88, −85, and −63 kcal mol −1 , respectively.

Molecular structure↗

DOE OSTI2021

Short-range correlation physics at low renormalization group resolution

Recent experiments have succeeded in isolating processes for which short-range correlation (SRC) physics is dominant and well accounted for by SRC phenomenology. But an alternative and compelling picture emerges from renormalization group (RG) evolution to low RG resolution. At high RG resolution, SRCs are identified as components in the nuclear wave function with relative pair momenta greater than the Fermi momentum. Scale separation results in wave-function factorization that can be exploited with phenomenologies such as the generalized contact formalism or the low-order correlation operator approximation. Evolution to lower resolution shifts SRC physics from nuclear structure to the reaction operators without changing the measured observables. We show how the features of SRC phenomenology manifested at high RG resolution are cleanly identified at low RG resolution using simple two-body operators and local-density approximations with uncorrelated wave functions, all of which can be systematically generalized. We verify that the experimental consequences to date follow directly at low resolution from well-established properties of nucleon-nucleon interactions such as the tensor force. Thus the RG reconciles the contrasting pictures of the same experiment and shows how to get correct results using wave functions without SRC components. Finally, our demonstration has implications for the analysis of knockout reactions for which SRC physics is not cleanly isolated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Hydrogen wide area monitoring of LH2 releases

The characterization of liquid hydrogen (LH2) releases has been identified as an international research priority to expand the safe use of hydrogen as an energy carrier. The elucidation of LH2 release behavior will require the development of dispersion and other models, guided and validated by empirical field measurements such as those afforded by Hydrogen Wide Area Monitoring (HyWAM). HyWAM can be defined as the quantitative spatial and temporal three-dimensional monitoring of planned or unintentional hydrogen releases. With support provided through the FCH JU Prenormative Research for the Safe Use of Liquid Hydrogen (PRESLHY) program, HSE performed a series of LH2 releases to characterize the dispersion and pooling behavior of cold hydrogen releases. The NREL Sensor Laboratory developed a HyWAM system based upon a distributed array of point sensors that is amenable for profiling cold hydrogen plumes. The NREL Sensor Laboratory and HSE formally committed to collaborate on profiling the LH2 releases. This collaboration included the integration of the NREL HyWAM into the HSE LH2 release hardware. This was achieved through a deployment plan jointly developed by the NREL and HSE personnel. Under this plan, the NREL Sensor Laboratory provided multiple HyWAM modules that accommodated 32 sampling points for near-field hydrogen profiling during the HSE PRESLHY LH2 releases. The NREL HyWAM would be utilized throughout the LH2 release study performed under PRESLHY by HSE, including Work Package 3 (WP3—Release and Mixing--Rainout) and subsequent work packages (WP4—Ignition and WP5—Combustion). Under the auspices of the PRESLHY WP6 (Implementation), data and findings from the HSE LH2 Releases are to be made available to stakeholders in the hydrogen community. Comprehensive data analysis and dissemination is ongoing, but the integration of the NREL HyWAM into the HSE LH2 Release Apparatus and its performance as well as some key outcomes of the LH2 releases in WP3 are presented.

08 HYDROGEN↗

DOE OSTI2020

The Open Cluster Chemical Abundances and Mapping Survey. IV. Abundances for 128 Open Clusters Using SDSS/APOGEE DR16

The Open Cluster Chemical Abundances and Mapping (OCCAM) survey aims to constrain key Galactic dynamical and chemical evolution parameters by the construction of a large, comprehensive, uniform, infrared-based spectroscopic data set of hundreds of open clusters. This fourth contribution from the OCCAM survey presents analysis using Sloan Digital Sky Survey/APOGEE DR16 of a sample of 128 open clusters, 71 of which we designate to be “high quality” based on the appearance of their color–magnitude diagram. We find the APOGEE DR16 derived [Fe/H] abundances to be in good agreement with previous high-resolution spectroscopic open cluster abundance studies. Using the high-quality sample, we measure Galactic abundance gradients in 16 elements, and find evolution of some of the [X/Fe] gradients as a function of age. We find an overall Galactic [Fe/H] versus R {sub GC} gradient of −0.068 ± 0.001 dex kpc{sup −1} over the range of 6 < R {sub GC} < 13.9 kpc; however, we note that this result is sensitive to the distance catalog used, varying as much as 15%. We formally derive the location of a break in the [Fe/H] abundance gradient as a free parameter in the gradient fit for the first time. We also measure significant Galactic gradients in O, Mg, S, Ca, Mn, Cr, Cu, Na, Al, and K, some of which are measured for the first time. Our large sample allows us to examine four well-populated age bins in order to explore the time evolution of gradients for a large number of elements and comment on possible implications for Galactic chemical evolution and radial migration.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Moment expansion of polarized dust SED: A new path towards capturing the CMB B -modes with LiteBIRD

Accurate characterization of the polarized dust emission from our Galaxy will be decisive in the quest for the cosmic microwave background (CMB) primordial B-modes. An incomplete modeling of its potentially complex spectral properties could lead to biases in the CMB polarization analyses and to a spurious measurement of the tensor-to-scalar ratio r. It is particularly crucial for future surveys like the LiteBIRD satellite, the goal of which is to constrain the faint primordial signal leftover by inflation with an accuracy on the tensor-to-scalar ratio r of the order of 10 –3 . Variations of the dust properties along and between lines of sight lead to unavoidable distortions of the spectral energy distribution (SED) that cannot be easily anticipated by standard component-separation methods. This issue can be tackled using a moment expansion of the dust SED, an innovative parametrization method imposing minimal assumptions on the sky complexity. In the present paper, we apply this formalism to the B-mode cross-angular power spectra computed from simulated LiteBIRD polarization data at frequencies between 100 and 402 GHz that contain CMB, dust, and instrumental noise. The spatial variation of the dust spectral parameters (spectral index β and temperature T) in our simulations lead to significant biases on r (~21 σ r ) if not properly taken into account. Performing the moment expansion in β, as in previous studies, reduces the bias but does not lead to sufficiently reliable estimates of r. We introduce, for the first time, the expansion of the cross-angular power spectra SED in both β and T, showing that, at the sensitivity of LiteBIRD, the SED complexity due to temperature variations needs to be taken into account in order to prevent analysis biases on r. Thanks to this expansion, and despite the existing correlations between some of the dust moments and the CMB signal responsible for a rise in the error on r, we can measure an unbiased value of the tensor-to-scalar ratio with a dispersion as low as σ r = 8.8 × 10 –4 .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction

One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green’s function formalism. This description relies on interpreting solutions to the Kohn–Sham (KS) equations used to solve the DFT problem as quasiparticle (QP) states. Many practical DFT implementations suffer from electron self-interaction errors and an inability to treat charge image potentials for molecules near metal surfaces. For MTJs, the overall effect of these errors is typically manifested as an overestimation of electronic currents. Correcting KS energies for self-interaction and image potential errors results in MTJ current–voltage characteristics in close agreement with measured currents. An alternative transport approach foregoes a QP picture and solves for a many-electron wavefunction on the MTJ subject to open system boundary conditions. It is demonstrated that this many-electron method provides similar results to the corrected QP picture for electronic current. The analysis of these two distinct approaches is related through corrections to a junction’s electronic structure beyond the KS energies for the case of a benzene diamine molecule bonded between two gold electrodes.

Szepieniec, Mark S.↗

DOE OSTI2020

Reproducibility in G 0 W 0 calculations for solids

Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO 2 , the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Two new marine hermit crabs allied with the Paguristes tortugae complex (Crustacea: Decapoda: Anomura) from the western Atlantic

A recent molecular phylogenetic analysis that focused on selected species of western Atlantic Paguristes Dana, 1851, Areopaguristes Rahayu & McLaughlin, 2010, and Pseudopaguristes McLaughlin, 2002 was somewhat inconclusive regarding relationships among those genera, but it revealed two new unrecognized species genetically related to members of the Paguristes tortugae complex. One of the new species is sister to A. hummi (Wass, 1955), which is readily separated from Wass’ taxon by significant differences in coloration. However, no definitive characters have been found for its identification on the basis of structural morphology. A second new species is genetically sister to P. tortugae Schmitt, 1933, even though it was regarded in earlier literature as no more than an ecomorphic variant expressing protective coloration related to habitat substrate color. In addition to its unique coloration, subtle distinctions are evident in structural morphology. Both species are formally named with accompanying morphological and color descriptions.

Zoology↗

DOE OSTI2021

Local-Distance Seismic Event Relocation and Relative Magnitude Estimation, Applications to Mining Related Seismicity in the Powder River Basin, Wyoming

Recent efforts to characterize small ( M w < 3 ) seismic events at local distances have become more important because of the increased observation of human-triggered and induced seismicity and the need to advance nuclear explosion monitoring capabilities. The signals generated by low-magnitude seismic sources necessitate the use of nearby short-period observations, which are sensitive to local geological heterogeneity. Local to near-regional distance ( < 300 km ) surface and shear waves can dominate short-period observations from small, shallow seismic sources. In this work, we utilize these observations to estimate precise, relative locations and magnitudes of ~ 700 industrial mining events in Wyoming, using nearly 360,000 observations. The precise, relative location estimates (with formal location uncertainty estimates of less than 1 km) collapse a diffuse collection of mining events into discrete clusters associated with individual blasting operations. We also invert the cross-correlation amplitudes to estimate precise, relative moment magnitude estimates, which help validate and identify disparities in the event sizes reported by regional network catalogs. Joint use of multiple phases allows for the inclusion of more seismic events due to the increase in the number of observations. In some cases, using a single phase allowed us to relocate only 50% of the original reported seismic events within a cluster. Combining shear- and surface-wave phases increased the number of events to above 90% of the original events, allowing us to characterize a broader range of event sizes, source to station distances, and event distributions. This analysis takes a step toward making a fuller characterization of small industrial seismic events observed at local distances.

58 GEOSCIENCES↗

DOE OSTI2023

The 100-month Swift catalogue of supergiant fast X–ray transients

Supergiant fast X-ray transients (SFXTs) are high mass X-ray binaries (HMXBs) displaying X-ray outbursts that can reach peak luminosities up to 10 38 erg s -1 and spend most of their lives in more quiescent states with luminosities as low as 10 32 -10 33 erg s -1 . During the quiescent states, less luminous flares are also frequently observed with luminosities of 10 34 -10 35 erg s -1 . The main goal of the comprehensive and uniform analysis of the SFXT Swift triggers presented in this paper is to provide tools to predict whether a transient that has no known X-ray counterpart may be an SFXT candidate. These tools can be exploited for the development of future missions exploring the variable X-ray sky through large field-of-view instruments. We examined all available data on outbursts of SFXTs that triggered the Swift/Burst Alert Telescope (BAT) collected between 2005 August 30 and 2014 December 31, in particular those for which broad-band data, including the Swift/X-ray Telescope (XRT) data, are also available. This work complements and extends our previous catalogue of SFXT flares detected by BAT from 2005 February 12 to 2013 May 31, since we now include the additional BAT triggers recorded until the end of 2014 (i.e. beyond the formal first 100 months of the Swift mission). Due to a change in the mission’s observational strategy, virtually no SFXT triggers obtained a broad-band response after 2014. We processed all BAT and XRT data uniformly by using the Swift Burst Analyser to produce spectral evolution dependent flux light curves for each outburst in the sample. The BAT data allowed us to infer useful diagnostics to set SFXT triggers apart from the general γ-ray burst population, showing that SFXTs uniquely give rise to image triggers and are simultaneously very long, faint, and ‘soft’ hard-X-ray transients. We find that the BAT data alone can discriminate very well the SFXTs from other classes of fast transients, such as anomalous X-ray pulsars and soft gamma repeaters. On the contrary, the XRT data collected around the time of the BAT triggers are shown to be decisive for distinguishing SFXTs from, for instance, accreting millisecond X-ray pulsars and jetted tidal disruption events. The XRT observations of 35 (out of 52 in total) SFXT BAT triggers show that in the soft X-ray energy band, SFXTs display a decay in flux from the peak of the outburst of at least three orders of magnitude within a day and rarely undergo large re-brightening episodes, favouring in most cases a rapid decay down to the quiescent level within three to five days (at most).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Cosmic shear power spectra in practice

Cosmic shear is one of the most powerful probes of Dark Energy, targeted by several current and future galaxy surveys. Lensing shear, however, is only sampled at the positions of galaxies with measured shapes in the catalog, making its associated sky window function one of the most complicated amongst all projected cosmological probes of inhomogeneities, as well as giving rise to inhomogeneous noise. Partly for this reason, cosmic shear analyses have been mostly carried out in real-space, making use of correlation functions, as opposed to Fourier-space power spectra. Since the use of power spectra can yield complementary information and has numerical advantages over real-space pipelines, it is important to develop a complete formalism describing the standard unbiased power spectrum estimators as well as their associated uncertainties. Building on previous work, this paper contains a study of the main complications associated with estimating and interpreting shear power spectra, and presents fast and accurate methods to estimate two key quantities needed for their practical usage: the noise bias and the Gaussian covariance matrix, fully accounting for survey geometry, with some of these results also applicable to other cosmological probes. Here, we demonstrate the performance of these methods by applying them to the latest public data releases of the Hyper Suprime-Cam and the Dark Energy Survey collaborations, quantifying the presence of systematics in our measurements and the validity of the covariance matrix estimate. We make the resulting power spectra, covariance matrices, null tests and all associated data necessary for a full cosmological analysis publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Exploring Saccharomycotina Yeast Ecology Through an Ecological Ontology Framework

Yeasts in the subphylum Saccharomycotina are found across the globe in disparate ecosystems. A major aim of yeast research is to understand the diversity and evolution of ecological traits, such as carbon metabolic breadth, insect association, and cactophily. This includes studying aspects of ecological traits like genetic architecture or association with other phenotypic traits. Genomic resources in the Saccharomycotina have grown rapidly. Ecological data, however, are still limited for many species, especially those only known from species descriptions where usually only a limited number of strains are studied. Moreover, ecological information is recorded in natural language format limiting high throughput computational analysis. To address these limitations, we developed an ontological framework for the analysis of yeast ecology. A total of 1,088 yeast strains were added to the Ontology of Yeast Environments (OYE) and analyzed in a machine-learning framework to connect genotype to ecology. This framework is flexible and can be extended to additional isolates, species, or environmental sequencing data. Widespread adoption of OYE would greatly aid the study of macroecology in the Saccharomycotina subphylum.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

ExTreeM: Scalable Augmented Merge Tree Computation via Extremum Graphs

Over the last decade merge trees have been proven to support a plethora of visualization and analysis tasks since they effectively abstract complex datasets. Here, this paper describes the ExTreeM-Algorithm: A scalable algorithm for the computation of merge trees via extremum graphs. The core idea of ExTreeM is to first derive the extremum graph G of an input scalar field f defined on a cell complex K, and subsequently compute the unaugmented merge tree of f on G instead of K; which are equivalent. Any merge tree algorithm can be carried out significantly faster on G, since K in general contains substantially more cells than G. To further speed up computation, ExTreeM includes a tailored procedure to derive merge trees of extremum graphs. The computation of the fully augmented merge tree, i.e., a merge tree domain segmentation of K, can then be performed in an optional post-processing step. All steps of ExTreeM consist of procedures with high parallel efficiency, and we provide a formal proof of its correctness. Our experiments, performed on publicly available datasets, report a speedup of up to one order of magnitude over the state-of-the-art algorithms included in the TTK and VTK-m software libraries, while also requiring significantly less memory and exhibiting excellent scaling behavior.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Development of wind turbine blade recycling baselines in the United States

Over the past several years, the wind energy industry has received scrutiny regarding wind turbine blade (WTB) recycling due to the landfilling of WTBs caused by a lack of industrially viable recycling solutions. The amount of WTBs that will need to be recycled is set to increase in the United States as the deployment of wind energy is expected to rapidly grow to meet the nation's energy goals by 2035. While significant progress has been made worldwide, it is still unclear which WTB recycling solutions would be the most cost and energy effective within the United States for the existing fleet of wind turbines. To guide researchers and industry with a clear path forward, a range of options for WTB recycling in the United States are modeled through development of baseline scenarios and the use of formal life cycle assessment (LCA). Model data have been collected through literature review, industry engagement, and expert opinion regarding current end of life practices and considerations surrounding equipment, labor, and logistics. A detailed baseline for WTB decommissioning processes has been developed and used to assess alternative approaches, such as on-site shredding to compare the impacts on greenhouse gas (GHG) emissions. The developed LCA model and baseline scenarios for WTB recycling is used to assess the current WTB decommissioning practices in the United States along with emerging recycling pathways, including cement kiln co-processing and pyrolysis. Initial findings indicate that there are different approaches to decommissioning WTBs in the United States, each of which has unique implications for recycling. In light of this finding, additional results from the modeling will be used to better understand decommissioning practices and assist in making educated decisions on recycling pathways for the future. Throughout the analysis, focus was given to where international efforts might differ from the United States. WTB recycling is occurring worldwide, and different countries have different drivers for creating markets for recycled WTB materials. The contrasts and similarities between the United States and other countries offer insight to areas of opportunity that the United States could investigate and areas that can be readily transferred from existing solutions. By modeling and characterizing the current decommissioning practices and potential recycling solutions for the United States, a clearer vision will be created for pathways forward as to how to handle end of life WTBs to enable more efficient and cost-effective opportunities for material recovery from end-of-life WTBs.

Korey, Matt↗

DOE OSTI2022

RADAMS: Resilient and adaptive alert and attention management strategy against Informational Denial-of-Service (IDoS) attacks

Attacks exploiting human attentional vulnerability have posed severe threats to cybersecurity. In this work, we identify and formally define a new type of proactive attentional attacks called Informational Denial-of-Service (IDoS) attacks that generate a large volume of feint attacks to overload human operators and hide real attacks among feints. Here, we incorporate human factors (e.g., levels of expertise, stress, and efficiency) and empirical psychological results (e.g., the Yerkes-Dodson law and the sunk cost fallacy) to model the operators’ attention dynamics and their decision-making processes along with the real-time alert monitoring and inspection. To assist human operators in dismissing the feints and escalating the real attacks timely and accurately, we develop a Resilient and Adaptive Data-driven alert and Attention Management Strategy (RADAMS) that de-emphasizes alerts selectively based on the abstracted category labels of the alerts. RADAMS uses reinforcement learning to achieve a customized and transferable design for various human operators and evolving IDoS attacks. The integrated modeling and theoretical analysis lead to the Product Principle of Attention (PPoA), fundamental limits, and the tradeoff among crucial human and economic factors. Experimental results corroborate that the proposed strategy outperforms the default strategy and can reduce the IDoS risk by as much as 20%. Besides, the strategy is resilient to large variations of costs, attack frequencies, and human attention capacities. We have recognized interesting phenomena such as attentional risk equivalency, attacker’s dilemma, and the half-truth optimal attack strategy.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Quantum complexity of time evolution with chaotic Hamiltonians

We study the quantum complexity of time evolution in large-N chaotic systems, with the SYK model as our main example. This complexity is expected to increase linearly for exponential time prior to saturating at its maximum value, and is related to the length of minimal geodesics on the manifold of unitary operators that act on Hilbert space. Using the Euler-Arnold formalism, we demonstrate that there is always a geodesic between the identity and the time evolution operator e -iHt whose length grows linearly with time. This geodesic is minimal until there is an obstruction to its minimality, after which it can fail to be a minimum either locally or globally. We identify a criterion — the Eigenstate Complexity Hypothesis (ECH) — which bounds the overlap between offdiagonal energy eigenstate projectors and the k-local operators of the theory, and use it to argue that the linear geodesic will at least be a local minimum for exponential time. We show numerically that the large-N SYK model (which is chaotic) satisfies ECH and thus has no local obstructions to linear growth of complexity for exponential time, as expected from holographic duality. In contrast, we also study the case with N = 2 fermions (which is integrable) and find short-time linear complexity growth followed by oscillations. Our analysis relates complexity to familiar properties of physical theories like their spectra and the structure of energy eigenstates and has implications for the hypothesized computational complexity class separations PSPACE * BQP/poly and PSPACE * BQSUBEXP/subexp, and the “fast-forwarding” of quantum Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Modeling of High-Temperature Corrosion of Zirconium Alloys Using the eXtended Finite Element Method (X-FEM)

Oxidation modeling in modern nuclear fuel performance codes is currently limited by the lack of coupling with mechanics, thus preventing proper description of how high-temperature oxidation impacts mechanical properties. This is mostly due to the fact that the finite difference formalism adopted in corrosion models is incompatible with the direct coupling with mechanics in the finite element modeling employed in modern nuclear fuel performance codes. In this study, a physically based zirconium alloy corrosion model called the Coupled-Current Charge Compensation (C4) model, which was initially developed for operating temperature conditions, has been updated to include high-temperature corrosion in order to provide additional critical information (e.g., oxygen concentration profile) under loss-of-coolant accident (LOCA) conditions—information lacking in existing empirical models. The C4 model was implemented in the MOOSE finite-element framework developed at Idaho National Laboratory, enabling it to be used in the BISON nuclear fuel performance code based on the MOOSE framework. To precisely track the different interfaces at a relatively low computational cost, the eXtended Finite Element Method (X-FEM) was applied in MOOSE. The model’s results were compared to those of existing empirical models as well as metallographic analysis of high-temperature oxidized Zircaloy-4 coupons. Oxygen diffusivities in the a and ß phases resulting from this comparison closely agree with those found in the literature. The C4 model implemented with X-FEM in MOOSE now has the capability to accurately predict oxide, oxygen-stabilized a, and prior ß phase layer growth kinetics under isothermal exposure at high temperature (1000–1500°C). Furthermore, in contrast with the empirical models, the C4 model accounts for the finite thickness of the fuel cladding. It can predict the oxygen concentration profile evolution through the whole cladding, enabling evaluation of the remaining ductile thickness—a crucial variable for modeling the mechanical behavior of the fuel cladding under LOCA. Furthermore, this implementation allows direct coupling with mechanics, at a low computing cost, using finite-element-based nuclear fuel performance codes such as BISON.

36 MATERIALS SCIENCE↗