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DOE OSTI2021

First-principles modeling of conductivity at the (001), (110), and (111) SrTiO 3 /LaAlO 3 heterointerfaces

Here, the complex polar oxide heterojunction of SrTiO 3 /LaAlO 3 (STO/LAO) is of great interest due to the emergent physical phenomena observed at the interface. STO and LAO separately are wide band-gap insulators. However, upon joining them at the 001, 110, and 111 crystallographic planes, the interface undergoes a transition to a conductive state. Although first-principles modeling of the 001 plane interface has been widely studied, there is a lack of reports regarding the 110 and 111. This paper expands the theoretical model of the STO/LAO heterointerface to the three crystallographic planes (001, 110, and 111) where the conductivity has been experimentally reported. The calculations showed that whereas at the 001 interface the conductivity appears at a critical thickness of 4 monolayers of LAO, the 110 and 111 planes have no clear critical thickness; these two interfaces were always conductive. Nevertheless, the number of conductive electrons per unit cell increases with the thickness of the LAO layer in the 110 and 111 interfaces. This is related to the energy levels downshifting due to the electrostatic potential buildup (which was in the opposite direction respect to the 001 interface), increasing the number of conductive sates below the Fermi level. Given the absence of a critical thickness and the fact that chemical intermixing and oxygen vacancies at the interface were not considered, the main mechanism responsible for the conductivity in the 110 and 111 planes was attributed to the large structure reconstruction that locally changes the energy levels at the interface causing charge transfer and accumulation at the layers close to the interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Core collapse supernova gravitational wave emission for progenitors of 9.6, 15, and 25 M ⊙

Here, we present gravitational wave emission predictions based on three core collapse supernova simulations corresponding to three different progenitor masses. The masses span a large range, between 9.6 and 25M ⊙ , are all initially nonrotating, and are of two metallicities: zero and solar. We compute both the temporal evolution of the gravitational wave strains for both the plus and the cross polarizations, as well as their spectral decomposition and characteristic strains. The temporal evolution of our zero metallicity 9.6M ⊙ progenitor model is distinct from the temporal evolution of our solar metallicity 15M ⊙ progenitor model and our zero metallicity 25M ⊙ progenitor model. In the former case, the high-frequency gravitational wave emission is largely confined to a brief time period ~75 ms after bounce, whereas in the latter two cases high-frequency emission does not commence until ~125 ms after bounce or later. The excitation mechanisms of the high-frequency emission in all three cases correspond to proto-neutron star convection and accretion onto the proto-neutron star from the convective gain layer above it, with the former playing the dominant role for most of the evolution. The low-frequency emission in all three models exhibits very similar behavior. At frequencies below ~250 Hz, gravitational waves are emitted by neutrino-driven convection and the standing accretion shock instability (SASI). This emission extends throughout the simulations when a gain region is present. In all three models, explosion is observed at ~125, ~500, and ~250 ms after bounce in the 9.6, 15, and 25M ⊙ progenitor models, respectively. At these times, the low-frequency gravitational wave emission is joined by very low-frequency emission, below ~10 Hz. These very low-frequency episodes are the result of explosion and begin at the above designated explosion times in each of our models. Our characteristic strains tell us that, in principle, all three gravitational wave signals would be detectable by current-generation detectors for a supernova at a distance of 10 kpc. However, our 9.6M ⊙ progenitor model is a significantly weaker source of gravitational waves, with strain amplitudes approximately 5–10 times less than in our other two models. The characteristic strain for this model tells us that such a supernova would be detectable only within a much more narrow frequency range around the maximum sensitivity of today’s detectors. Finally, in our 9.6M ⊙ progenitor model, we see very high-frequency gravitational radiation, extending up to ~2000 Hz. This feature results from the interaction of shock- and deleptonization-induced convection with perturbations introduced in the progenitor by nuclear burning during core collapse. While unique to the 9.6M ⊙ progenitor model analyzed here, this very high-frequency emission may, in fact, be a generic feature of the predictions for the gravitational wave emission from all core collapse supernova models when simulations are performed with three-dimensional progenitors.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Nonequilibrium effects on stability of hybrid stars with first-order phase transitions

The stability of hybrid stars with first-order phase transitions as determined by calculating fundamental radial oscillation modes is known to differ from the predictions of the widely used Bardeen-Thorne-Meltzer criterion. We consider the effects of out-of-chemical-equilibrium physics on the radial modes and hence stability of these objects. For a barotropic equation of state, this is done by allowing the adiabatic sound speed to differ from the equilibrium sound speed. We show that doing so extends the stable branches of stellar models, allowing stars with rapid phase transitions to support stable higher-order stellar multiplets similarly to stars with multiple slow phase transitions. We also derive a new junction condition to impose on the oscillation modes at the phase transition. Termed the reactive condition, it is physically motivated, consistent with the generalized junction conditions between two phases, and has the common rapid and slow conditions as limiting cases. Unlike the two common cases, it can only be applied to nonbarotropic stars. Here, we apply this junction condition to hybrid stellar models generated using a two-phase equation of state consisting of nuclear matter with unpaired quark matter at high densities joined by a first-order phase transition and show that, like in the slow limiting case, stars that are classically unstable are stabilized by a finite chemical reaction speed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

SPT clusters with DES and HST weak lensing. I. Cluster lensing and Bayesian population modeling of multiwavelength cluster datasets

We present a Bayesian population modeling method to analyze the abundance of galaxy clusters identified by the South Pole Telescope (SPT) with a simultaneous mass calibration using weak gravitational lensing data from the Dark Energy Survey (DES) and the Hubble Space Telescope (HST). We discuss and validate the modeling choices with a particular focus on a robust, weak-lensing-based mass calibration using DES data. For the DES Year 3 data, we report a systematic uncertainty in weak-lensing mass calibration that increases from 1% at z = 0.25 to 10% at z = 0.95 , to which we add 2% in quadrature to account for uncertainties in the impact of baryonic effects. We implement an analysis pipeline that joins the cluster abundance likelihood with a multiobservable likelihood for the Sunyaev-Zel’dovich effect, optical richness, and weak-lensing measurements for each individual cluster. We validate that our analysis pipeline can recover unbiased cosmological constraints by analyzing mocks that closely resemble the cluster sample extracted from the SPT-SZ, SPTpol ECS, and SPTpol 500d surveys and the DES Year 3 and HST-39 weak-lensing datasets. This work represents a crucial prerequisite for the subsequent cosmological analysis of the real dataset.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Inclusive curvaturelike framework for describing dissipation: Metriplectic 4-bracket dynamics

An inclusive framework for joined Hamiltonian and dissipative dynamical systems that are thermodynamically consistent, i.e., preserve energy and produce entropy, is given. The dissipative dynamics of the framework is based on the metriplectic 4-bracket , a quantity like the Poisson bracket defined on phase space functions, but unlike the Poisson bracket has four slots with symmetries and properties motivated by Riemannian curvature. Metriplectic 4-bracket dynamics is generated using two generators, the Hamiltonian and the entropy, with the entropy being a Casimir of the Hamiltonian part of the system. The formalism includes known previous binary bracket theories for dissipation or relaxation as special cases. Rich geometrical significance of the formalism and methods for constructing metriplectic 4-brackets are explored. Many examples of both finite and infinite dimensions are given.

Physics↗

DOE OSTI2021

Conduction via surface states in antiferromagnetic Mott-insulating Ni S 2 single crystals

Pyrite structure transition-metal disulfides exhibit diverse ground states vs d-band filling, spanning diamagnetic semiconducting, ferromagnetic metallic, antiferromagnetic Mott insulating, and superconducting in FeS 2 , CoS 2 , NiS 2 , and CuS 2 . NiS is particularly interesting and poorly understood as its Mott insulating behavior is accompanied by complex antiferromagnetic ordering below ~38 K and perplexing weak ferromagnetism below ~30 K. Temperature-, pressure-, and composition-dependent insulator-metal transitions also occur, particularly in bandwidth-controlled NiS 2–x Se x , hole-doped Ni 1–x Co x S 2 , etc. Here, we use high-quality chemical-vapor-transport-grown NiS 2 single crystals characterized by x-ray diffraction, energy-dispersive x-ray spectroscopy, magnetometry, and extensive transport and magnetotransport measurements, to generate new insight into this system. In particular, resistivity, magnetoresistance, and Hall effect analyses vs temperature, thickness, and surface preparation, provide unequivocal evidence of surface conduction, where the more conductive surface shunts essentially all current at low temperatures. The surface transport changes from two dimensional and insulating to three dimensional and metallic as the surface preparation is varied (also displaying intriguing sensitivity to magnetic ordering), significantly clarifying literature ambiguities with respect to the electronic ground state. These results have immediate implications. First, the temperature-, pressure-, and composition-dependent insulator-metal transitions deduced in the extensive prior work on NiS 2-x Se x , Ni 1–x Co x S 2 , etc., must clearly be reexamined in light of rife metallic surface conduction, not previously taken into account. Second, NiS 2 now joins FeS 2 and CoS 2 as systems in which bulk and surface electronic behaviors are strikingly different, suggesting that metallic surface states could be a universal feature of pyrite structure transition-metal disulfides.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Crystalline-symmetry-protected Majorana modes in coupled quantum dots

We propose a minimalist architecture for achieving various crystalline-symmetry-protected Majorana modes in an array of coupled quantum dots. Our framework is motivated by the recent experimental demonstrations of two-site and three-site artificial Kitaev chains in a similar setup. We find that introducing a π-phase domain wall in the Kitaev chain leads to a pair of mirror-protected Majorana zero modes located at or near the junction. Joining two π junctions into a closed loop, we can simulate two distinct classes of two-dimensional higher-order topological superconducting phases, both carrying symmetry-protected Majorana modes around the sample corners. As an extension of the π junction, we further consider a general vertex structure where n Kitaev chains meet, i.e., a Kitaev n vertex. We prove that such an n vertex, if respecting a dihedral symmetry group D n , necessarily carries n vertex-bound Majorana modes protected by the D n symmetry. Resilience of the junction and vertex Majorana bound states against disorder and correlation effects is also discussed. Our architecture paves the way for designing, constructing, and exploring a wide variety of artificial topological crystalline phases in quantum-dot experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Electroweak Symmetry Restoration and Radiation Amplitude Zeros

In high-energy collisions far above the electroweak scale, the effects of electroweak symmetry breaking are expected to become parametrically small 𝛿∼𝑀 𝑊 /𝐸. This defines the extent to which the electroweak gauge symmetry is restored: (i) the physics of the transverse gauge bosons and fermions is described by a massless theory in the unbroken phase; (ii) the longitudinal gauge bosons behave like the Goldstone bosons and join the Higgs boson to restore the unbroken O(4) symmetry in the original Higgs sector. Using the unique feature of the radiation amplitude zeros in gauge theory, we propose to study the electroweak symmetry restoration quantitatively by examining the processes for the gauge boson pair production 𝑊 ± ⁢𝛾,𝑊 ± ⁢𝑍, and 𝑊 ±⁢ 𝐻 at the LHC and muon colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Understanding the Interplay between Hardware Errors and User Job Characteristics on the Titan Supercomputer

Designing dependable supercomputers begins with an understanding of errors in real-world, large-scale systems. The Titan supercomputer at Oak Ridge National Laboratory provides a unique opportunity to investigate errors when an actual system is actively used by multiple concurrent users and workloads from diverse domains at varying scales. This study presents a thorough analysis of 6, 908, 497 hardware errors from 18, 688 compute nodes of Titan for 312, 215 user jobs over a 3-year time period. Through careful joining of two system logs – the Machine Check Architecture (MCA) log and the job scheduler log – we show the correlated pattern of hardware errors for each job and user, in addition to individual descriptive statistics of errors, jobs, and users. Since the majority of hardware errors are memory errors, this study also shows the importance of error correcting in memory systems.

Lim, Seung-Hwan↗

DOE OSTI2024

Electrifying Education: Insights into Charging Electric School Buses in the United States

To combat climate change, the United States joined 193 Parties in committing to the Paris Agreement, which aims to limit global warming to 2 degrees C or less, and decarbonizing transportation will be a key requirement for achieving this goal. School buses (SBs) are a common form of student transport in the U.S. with nearly all SBs today powered by fossil fuels (primarily diesel). As a result, SBs have historically been a concerning source of both greenhouse gas (GHG) emissions and local air pollutants with negative health impacts for students and others living nearby. Electric SBs (ESBs) are a promising emerging technology for decarbonizing student transport, however, ESB adoption in the U.S. remains at an early stage (approximate 1.1%) with many outstanding uncertainties. This study aims to elucidate several of these by taking inventory of the total SB stock within U.S. states and studying real-world SB operating profiles to infer potential battery range requirements, daily charging opportunities, and charging infrastructure requirements for ESBs. In addition, we observe the geographic trends of early-stage ESB adoption, which can be used to better understand early adopter patterns and train vehicle technology adoption models.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗

DOE OSTI2023

Preface IEEE LDAV 2023

Join us for the 13th IEEE Symposium on Large Data Analysis and Visualization (IEEE LDAV) on Monday, October 23rd 2023 collocated with IEEE VIS 2023 in Melbourne, Victoria, Australia.

Bremer, Peer-Timo↗

DOE OSTI2024

IEEE LDAV 2024 Preface

Join us here for the 14th IEEE Symposium on Large Data Analysis and Visualization (IEEE LDAV) on Sunday, October 13th 2024 collocated with IEEE VIS 2024 in St. Pete Beach, Florida, USA.

Beyer, Johanna↗

DOE OSTI2021

Antarctic Water Masses and Ice Shelves: Visualizing the Physics

High-resolution simulation of global climate physics enables us to model how the climate may change under a variety of future scenarios. Such simulations produce vast amounts of information and dense datasets. If interrogated in tandem, these datasets can provide holistic, vital information on Earth’s many integrated systems by revealing the manifold interrelated properties of the atmosphere, ocean, and polar ice, framed by real-world terrain in three-dimensional space as they vary over time. To accomplish this, climate scientists have joined with computer scientists and an artist to develop techniques enabling scientists to see these relationships. Finally, the impact of ocean water properties on Antarctic ice shelves illustrates the benefit of this analysis in understanding land ice melt rates and thus sea-level rise.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Magnetic Field Measurements of First Pre-series Full -Length 4.2 m Quadrupole MQXFA03 Using PCB Rotating Coils for the Hi Hi-Lumi LHC Project

The U.S. Hi-Lumi LHC Accelerator Upgrade Project (AUP) and CERN have joined efforts to develop high field quad-rupoles for the Hi-Lumi LHC upgrade. The US national laborato-ries in the AUP project will deliver 10 magnets and each cryostat has two 4.2 m high gradient quadrupoles in it. These magnets are made of Nb3Sn conductors, with large aperture (150 mm) and in-tegrated gradient of 556.9 T. This paper reports on magnetic measurements performed during the vertical test at Brookhaven National Laboratory (BNL) in 2019-2020. A warm measurement Z-Scan (+/- 15 A) with 42 Z-positions before cool-down was per-formed at BNL. The results were directly compared to field data measured at LBNL during magnet assembly. Measured harmonics and magnetic center offsets (ΔX and ΔY) have provided timely and informative diagnostics on the magnet structure’s shape at both warm and cold temperatures. A new centering fixture was de-signed and added to better center the warm bore tube which con-tains the rotating coil probe. After the quench training to 16.47 kA was achieved, a complete set of cold measurements (Z-Scan at 16.47 kA and I-Scan from 960 A to 16.47 kA and back to 960 A) was made. Periodic axial variation of allowed and nonallowed harmonics was observed which is related to the coil radial and/or mid-plane variations along the magnet axis. Overall, the average harmonics in the straight section are within the required field boundaries.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

A Decentralized Market Mechanism for Energy Communities under Operating Envelopes

Here, we propose an operating envelopes (OEs) aware energy community market mechanism that dynamically charges/rewards its members based on two-part pricing. The OEs are imposed exogenously by a regulated distribution system operator (DSO) on the energy community's revenue meter and is subject to a generalized net energy metering (NEM) tariff design. By formulating the interaction of the community operator and its members as a Stackelberg game, we show that the proposed two-part pricing achieves a Nash equilibrium and maximizes the community's social welfare in a decentralized fashion while ensuring that the community's operation abides by the OEs. The market mechanism conforms with the cost-causation principle and guarantees community members a surplus level no less than their maximum surplus when they autonomously face the DSO. The dynamic and uniform community price is a monotonically decreasing function of the community's aggregate renewable generation. We also analyze the impact of exogenous parameters such as NEM rates and OEs on the value of joining the community. Lastly, through numerical studies, we showcase the community's welfare, and pricing, and compare its members' surplus to customers under the DSO's regime.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Analyzing the Performance Trade-Off in Implementing User-Level Threads

User-level threads have been widely adopted as a means of achieving lightweight concurrent execution without the costs of OS-level threads. Nevertheless, the costs of managing user-level threads represent a performance barrier that dictates how fine grained the concurrency exposed by an application can be without incurring significant overheads; this in turn may translate into insufficient parallelism to exploit highly parallel systems. This article is a deep dive into the fundamental costs in implementing user-level threads. We first identify that one of the highest sources of fork-join overheads stems from deviations, events that incur context switching during the execution of a thread and disrupt a run-to-completion execution. We then conduct an in-depth investigation of a wide spectrum of methods with respect to how they handle deviations while covering both parent- and child-first scheduling policies. Our methodology involves a comprehensive instruction- and cache-level analysis of all methods on several modern CPU architectures. Finally, the primary finding of our evaluation is that dynamic promotion methods that assume the absence of deviation and dynamically provide context-switching support offer the best trade-off between performance and capability when the likelihood of deviation is low.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Reserve Model of Energy Storage in Day-ahead Joint Energy and Reserve Markets: A Stochastic UC Solution

With many favorable advantages including fast response ability in particular, utility-level energy storage systems (ESS) are being integrated into energy and reserve markets to help mitigate uncertain renewable resources and fluctuant demands. This paper discusses a stochastic unit commitment (UC) model to explore capabilities of ESSs in providing valuable grid services by simultaneously joining energy and reserve markets. The proposed reserve model of ESSs presents the following features: (i) two constraints are proposed to formulate ESS’s reserve provision ability in each hour via six operation modes, namely increasing/reducing the level of charge, switching to discharge, increasing/reducing the level of discharge, switching to charge; (ii) as an energy-limited asset, constraints on ESS’s reserve deliverability across multiple hours is introduced to hold enough state of charge (SOC) headroom and floor room, guaranteeing that reserves cleared in individual hours are continuously deliverable over multiple successive hours without violating operation limits. Furthermore, a scenario-based UC model, which addresses uncertainties of renewables and demands, is adopted to evaluate reserves provided by ESSs and generators. To effectively solve the stochastic UC problem, the progressive hedging algorithm with heuristic approaches is discussed. A 6-bus system and a modified IEEE 118-bus system are used to illustrate effectiveness of the proposed approaches.

25 ENERGY STORAGE↗

DOE OSTI2025

Seasonal Host Shifts for Legionella Within an Industrial Water‐Cooling System

Legionella is a genus of environmental bacteria containing pathogenic species such as Legionella pneumophila that are responsible for Legionnaires' disease, a potentially fatal respiratory infection. Disease aetiology can involve Legionella replication intracellularly within protists and this study aimed to characterise the Legionella -protist relationship to develop novel outbreak prevention targets. Water and sediment samples were collected from a water-cooling tower in South Carolina over a 6-month period. Concomitantly, multiple environmental parameters were recorded. Bacterial and eukaryotic communities were characterised using 16S rRNA gene V4 region and a 252 bp fragment of 18S rRNA gene, respectively. Co-occurrence network analyses were performed to elucidate Legionella -protist correlations through time. We found that Legionella correlated with different protists as the seasons progressed. Acanthamoeba correlated with Legionella in early spring followed by Vannella and Korotnevella in late spring and early summer, and were joined by Echinamoeba in mid-summer. Vannella and Acanthamoeba are known potential hosts for Legionella , while Korotnevella is a potential undocumented host. Of the environmental parameters, temperature showed strong correlation with protists genera, suggesting that Legionella abundance was driven by temperature-dependent protist availability. Our results highlight ecological shifts that are associated with elevated Legionella levels, which offers potential targets to help predict and prevent disease outbreaks.

microbial communities↗