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At least 397 records · Page 22

Pressure-induced structures of Si-doped HfO{sub 2}

The effect of hydrostatic pressure on the structure of Si-doped HfO{sub 2} (Si:HfO{sub 2}) was studied by using a diamond anvil cell in combination with high-energy X-ray diffraction at a synchrotron source. Diffraction data were measured in situ during compression up to pressures of 31 GPa. Si:HfO{sub 2} with 3, 5, and 9 at. % Si were found to undergo a monoclinic to orthorhombic transition at pressures between 7 and 15 GPa. Whole pattern analysis was carried out using nonpolar (Pbca) and polar (Pca2{sub 1}) crystallographic models to investigate the symmetry of the observed high-pressure orthorhombic phase. Rietveld refinement results cannot discriminate a reliable difference between the Pbca and Pca2{sub 1} structures as they nearly equally model the measured diffraction data. The pressure dependent lattice parameters, relative volume, and spontaneous strain are reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Abstract The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral surface. The presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the slab. We propose a modified passivation method that accounts for the effect of spontaneous polarization, describes the correct bulk limits and boosts convergence with respect to slab thickness. The robustness, reliability, and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces.

Chemistry↗

Resilience Design Patterns - A Structured Approach to Resilience at Extreme Scale (version 1.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest that very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Practical limits on power consumption in HPC systems will require future systems to embrace innovative architectures, increasing the levels of hardware and software complexities. The resilience challenge for extreme-scale HPC systems requires management of various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. These techniques must seek to improve resilience at reasonable overheads to power consumption and performance. While the HPC community has developed various solutions, application-level as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods and metrics to investigate and evaluate resilience holistically in HPC systems that consider impact scope, handling coverage, and performance & power eciency across the system stack. Additionally, few of the current approaches are portable to newer architectures and software ecosystems, which are expected to be deployed on future systems. In this document, we develop a structured approach to the management of HPC resilience based on the concept of resilience-based design patterns. A design pattern is a general repeatable solution to a commonly occurring problem. We identify the commonly occurring problems and solutions used to deal with faults, errors and failures in HPC systems. The catalog of resilience design patterns provides designers with reusable design elements. We define a design framework that enhances our understanding of the important constraints and opportunities for solutions deployed at various layers of the system stack. The framework may be used to establish mechanisms and interfaces to coordinate flexible fault management across hardware and software components. The framework also enables optimization of the cost-benefit trade-os among performance, resilience, and power consumption. The overall goal of this work is to enable a systematic methodology for the design and evaluation of resilience technologies in extreme-scale HPC systems that keep scientific applications running to a correct solution in a timely and cost-ecient manner in spite of frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗

New representative in the sodalite structure type with extraframework anions [AlF{sub 6}]{sup 3-}

The crystal structure of new synthetic aluminosilicate |Na{sub 7.38}(AlF{sub 6}){sub 0.70}(H{sub 2}O){sub 4.88}| [(Si{sub 6.74}Al{sub 5.26})O{sub 24}]-SOD, which was obtained by hydrothermal synthesis (T = 650 Degree-Sign C, P = 2 Kbar) in the Si-Al-Na-F-H{sub 2}O system, has been found by X-ray diffraction (Xcalibur-S-CCD diffractometer, 2{theta}{sub max} = 64.99 Degree-Sign , R = 0.037 for 440 reflections): a = 9.0461(1) Angstrom-Sign , sp. gr. P 4 bar 3m, Z = 1, and {rho}{sub calcd} = 2.370 g/cm{sup 3}. The disordered Si,Al-tetrahedral framework (the structural basis of the new compound) is topologically identical to the framework of mineral sodalite. Na{sup +} cations, [AlF{sub 6}]{sup 3-} anions, and H{sub 2}O molecules occupy framework voids. The form of fluorine incorporation into the sodalite crystal structure (as octahedral aluminofluoride complexes) has been reliably established for the first time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Resilience Design Patterns - A Structured Approach to Resilience at Extreme Scale (version 1.1)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore the resilience challenge for extreme-scale HPC systems requires management of various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in HPC systems future systems are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. As a result the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods and metrics to investigate and evaluate resilience holistically in HPC systems that consider impact scope, handling coverage, and performance & power efficiency across the system stack. Additionally, few of the current approaches are portable to newer architectures and software environments that will be deployed on future systems. In this document, we develop a structured approach to the management of HPC resilience using the concept of resilience-based design patterns. A design pattern is a general repeatable solution to a commonly occurring problem. We identify the commonly occurring problems and solutions used to deal with faults, errors and failures in HPC systems. Each established solution is described in the form of a pattern that addresses concrete problems in the design of resilient systems. The complete catalog of resilience design patterns provides designers with reusable design elements. We also define a framework that enhances a designer's understanding of the important constraints and opportunities for the design patterns to be implemented and deployed at various layers of the system stack. This design framework may be used to establish mechanisms and interfaces to coordinate flexible fault management across hardware and software components. The framework also supports optimization of the cost-benefit trade-offs among performance, resilience, and power consumption. The overall goal of this work is to enable a systematic methodology for the design and evaluation of resilience technologies in extreme-scale HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner in spite of frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗

Scalable Freeze-Tape-Casting Fabrication and Pore Structure Analysis of 3D LLZO Solid-State Electrolytes

Nonflammable solid-state electrolytes can potentially address the reliability and energy density limitations of lithium-ion batteries. Garnet-structured oxides such as Li 7 La 3 Zr 2 O 12 (LLZO) are some of the most promising candidates for solid-state devices. Here, three-dimensional (3D) solid-state LLZO frameworks with low tortuosity pore channels are proposed as scaffolds, into which active materials and other components can be infiltrated to make composite electrodes for solid-state batteries. To make the scaffolds, we employed aqueous freeze tape casting (FTC), a scalable and environmentally friendly method to produce porous LLZO structures. Using synchrotron radiation hard X-ray microcomputed tomography, we confirmed that LLZO films with porosities of up to 75% were successfully fabricated from slurries with a relatively wide concentration range. The acicular pore size and shape at different depths of scaffolds were quantified by fitting the pore shapes with ellipses, determining the long and short axes and their ratios, and investigating the equivalent diameter distribution. The results show that relatively homogeneous pore sizes and shapes were sustained over a long range along the thickness of the scaffold. Additionally, these pores had low tortuosity and the wall thickness distributions were found to be highly homogeneous. These are desirable characteristics for 3D solid electrolytes for composite electrodes, in terms of both the ease of active material infiltration and also minimization of Li diffusion distances in electrodes. The advantages of the FTC scaffolds are demonstrated by the improved conductivity of LLZO scaffolds infiltrated with poly(ethylene oxide)/lithium bis(trifluoromethanesulfonyl)imide (PEO/LITFSI) compared to those of PEO/LiTFSI films alone or composites containing LLZO particles.

36 MATERIALS SCIENCE↗

Performing Numerical Analysis of Cybersecurity Options Using Dynamic Risk Analysis Tool EMRALD

Cyberattacks can have many different attack paths, durations, and goals. There are also many different mitigation options involving hardware, software, and/or humans. Considering a cyber threat should involve defense-in-depth methods and a quantitative or numerical evaluation of overall effectiveness against dynamic, time-dependent attacks to make cost and risk-informed decisions. Typical cyberattack modeling methods only provide a qualitative evaluation. The main areas of cybersecurity are confidentiality, integrity, and availability. For companies with cyber-physical systems such as advanced nuclear reactors, cyber-related safety is a requirement set by North American Electric Reliability and the U.S. Nuclear Regulatory Commission. They are also concerned about availability or reliability as a business case. As cyber threats are evolving to a business-for-hire structure, more attacks may focus on disrupting business success and reliability, causing financial and economic stability risk. Companies want to know business reliability and recovery from those threats, and that requires modeling physical behavior of the targets. Dynamic-state-based and Markov-based modeling provides a method for better cyber scenario modeling with different tools having issues such as state-base explosion. Dynamic modeling enables time and conditional features not found in other numerical evaluation methods. EMRALD (Event Modeling Risk Assessment using Lined Diagrams) is a dynamic risk analysis modeling and simulation tool and has features that reduce modeling issues. It has been used to model different time-dependent events including plant behavior and operator procedures. As a general modeling tool, EMRALD can also be used to model cyberattack scenarios with varying mitigation options and quantify effectiveness, producing numerical data for risk-informed decisions. This paper uses EMRALD to demonstrate that dynamic numerical risk analysis can be used for cyber threat modeling to provide insights for design decision-making and optimize defense strategies. Keywords: cyber modeling; cyber-physical systems; numerical cyber modeling

97 - MATHEMATICS AND COMPUTING↗

Controlling the stability of both the structure and velocity of domain walls in magnetic nanowires

For magnetic nanowire devices, the precise control of both domain wall (DW) motion and pinning behaviour is essential for reliable functional performance. The domain wall velocity and wall structure are typically sensitive to the driving field or spin-polarized current, and the pinning behaviour depends on the walls' structure and chirality, leading to variability in behaviour. Here, a systematic study combining experimental measurements and micromagnetic simulations of planar nanowires with small fixed-angle structural modulations on both edges was undertaken to study the domain wall reversal regime. A phase diagram for the reversal field as a function of modulation amplitude was obtained that shows that three DW reversal regime. A range of field and modulation amplitudes were identified in which stable DW reversal occurs, where the wall velocity is constant as a function of field and the wall structure is stable, which is well suited to applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Review on Building Resilient Power Networks: Emphasizing Adjacent Span Dynamics

This research article presents a comprehensive review of resilience in power transmission and distribution systems, focusing on key studies that examine structural integrity, mechanical stress distribution, and system reliability under various conditions. The article synthesizes findings across multiple studies, covering assumptions, system topologies, methodologies, and challenges that affect resilience in these networks. Particular attention is given to identifying studies that address the influence of adjacent spans and tower--line interactions, as these factors play a crucial role in the stress distribution and structural dynamics within poles, towers, and transmission lines. In addition to identifying critical factors contributing to system vulnerability, this review emphasizes the importance of continued research to better understand and mitigate risks from extreme events, such as high winds combined with ice storms. By consolidating knowledge on current challenges and future needs, this work outlines future directions to advance resilience studies and contributes to ongoing efforts to strengthen power transmission and distribution networks, reducing disruptions in electricity supply and improving overall system resilience in an evolving climate landscape.

Ahmad, Tawsif [Pacific Northwest National Laborato↗

Landowner’s Guide for Compatible Use of BPA Rights-of-Way

Keeping transmission lines safe and reliable is a critical priority for the Bonneville Power Administration. The key element in achieving those objectives is BPA’s ability to construct, operate and maintain its transmission lines and rights-of-way — the area under and around the lines. You can help BPA keep these rights-of-way clear of trees, brush and structures that could affect the safety or reliability of the transmission system. Prior to planting, digging, or constructing within BPA’s rights-of-way, fill out BPA’s Land Use Application Form. The information you provide on the application helps BPA understand your proposed use and the potential impacts to public safety, and the safety of our crews. BPA also reviews the application to determine whether a proposed use of land is compatible with the construction, operation and maintenance of BPA transmission lines. Coordinating with BPA early in your planning process can keep you safe and avoid wasting time and money.

Rights-of-way, transmission lines, BPA Land Use Ap↗

Multiconfiguration Dirac-Fock calculations in open-shell atoms: Convergence methods and satellite spectra of the copper K{alpha} photoemission spectrum

The copper K{alpha} photoemission spectra is one of the most widely studied. Recent Dirac-Fock calculations have produced transition energies in good agreement with experiment, though they have relied on approximations that may not be transferable to other complex atoms in which uncertainties in theoretical results are dominated by poor convergence. Through a detailed examination of convergence issues in the copper spectrum, we consider the accuracy obtainable with the multiconfiguration Dirac-Fock (MCDF) method, provide the first determination of fine structure contributions to the spectrum, and demonstrate reliable techniques for modeling spectator states with vacancies in the 3p, 3d, and 4s shells.

74 ATOMIC AND MOLECULAR PHYSICS↗

Electron Coherence in Mesoscopic Structures

The recent rapid progress in nanofabrication and experimental techniques made it possible to investigate a variety of meso-- and nano--scale systems, which were unavailable only a few years ago. Examples include fabrication of high-quality quantum wires in semiconductor heterostructures, of nanoscale hybrid superconductor--normal metal structures, and of a variety of novel (and much smaller) quantum dot and q-bit designs. These technological advances have led to formulation of a number of condensed matter theory problems which are equally important for applications and for the fundamental science. The present proposal aims at filling the exposed gaps in knowledge and at facilitating further development of experimental and theoretical physics of nanoscale structures. Specifically, the two PIs address the following issues: (i) The theory of interacting electrons in a quantum wire which accounts adequately for the non-linear dispersion relation of the electrons. The existing approaches rely on models with {\em linearized} electron spectrum, which fall short of addressing a growing list of experimentally relevant phenomena. (ii) Dynamics of hybrid normal--superconducting systems. A reliable treatment of dissipative phenomena in such structures is not developed as of yet, while rapid progress in fabrication makes finding the proper theoretical treatment methods highly desirable. (iii)~The fundamental limits on relaxation times of a superconducting charge q-bit. The latter is one of the most advanced scalable realizations of a quantum computing device. (iv)~The dynamics and relaxation times of a spin of an electron in a small semiconductor quantum dot. Besides the fundamental importance, these structures are also valuable candidates for quantum computing applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Choosing a reliability inspection plan for interval censored data

Reliability test plans are important for producing precise and accurate assessment of reliability characteristics. This paper explores different strategies for choosing between possible inspection plans for interval censored data given a fixed testing timeframe and budget. A new general cost structure is proposed for guiding precise quantification of total cost in inspection test plan. Multiple summaries of reliability are considered and compared as the criteria for choosing the best plans using an easily adapted method. Different cost structures and representative true underlying reliability curves demonstrate how to assess different strategies given the logistical constraints and nature of the problem. Results show several general patterns exist across a wide variety of scenarios. Given the fixed total cost, plans that inspect more units with less frequency based on equally spaced time points are favored due to the ease of implementation and consistent good performance across a large number of case study scenarios. Plans with inspection times chosen based on equally spaced probabilities offer improved reliability estimates for the shape of the distribution, mean lifetime, and failure time for a small fraction of population only for applications with high infant mortality rates. The paper uses a Monte Carlo simulation based approach in addition to the common evaluation based on the asymptotic variance and offers comparison and recommendation for different applications with different objectives. Additionally, the paper outlines a variety of different reliability metrics to use as criteria for optimization, presents a general method for evaluating different alternatives, as well as provides case study results for different common scenarios.

97 MATHEMATICS AND COMPUTING↗

Experimental demonstration of externally driven millimeter-wave particle accelerator structure

We report the experimental demonstration of a mm-wave electron accelerating structure powered by a high-power rf source. We demonstrate reliable coupling of an unprecedented rf power—up to 575kW into the mm-wave accelerator structure using a quasi-optical setup. This standing wave accelerating structure consists of a single-cell copper cavity and a Gaussian to TM 01 mode converter. The accelerator structure is powered by 110 GHz, 10-ns long rf pulses. These pulses are chopped from 3 microsecond pulses from a gyrotron oscillator using a laser-driven silicon switch. We show an unprecedented high gradient up to 230MV/m that corresponds to a peak surface electric field of more than 520 MV/m. We have achieved these results after conditioning the cavity with more than 100,000 pulses. We also report preliminary measurements of rf breakdown rates, which are important for understanding rf breakdown physics in the millimeter-wave regime. Furthermore, these results open up many frontiers for applications not only limited to the next generation particle accelerators but also x-ray generation, probing material dynamics, and nonlinear light-matter interactions at mm-wave frequency.

43 PARTICLE ACCELERATORS↗

Probing Distinctive Redox Mechanism in Ni-Rich Cathode Via Real-Time Quick X-Ray Absorption Spectroscopy

X-ray radiation damage on the measuring system has been a critical issue regularly for a long-time exposure to X-ray beam during the in operando characterizations, which is particularly severe when the applied X-ray energy is near the absorption edges (M, L, K, etc.) of the interest element. Here, to minimize the negative effects raised by beam radiation, we employ quick X-ray absorption spectroscopy (QXAS) to study the electrochemical reaction mechanism of a Ni-rich layered structure cathode for lithium-ion batteries. With the advanced QXAS technique, the electronic structure and local coordination environment of the transition metals (TMs) are monitored in-operando with limited radiation damage. Compared to the conventional step-mode X-ray absorption spectroscopy, the QXAS can provide more reliable oxidation state change and more detailed local structure evolutions surrounding TMs (Ni and Co) in Ni-rich layered oxides. By leveraging these advantages of QXAS, we demonstrated that the Ni dominates the electrochemical process with the Co being almost electrochemically inactive. Reversible Ni ions movement between TMs sites and Li sites is also revealed by the time-resolved QXAS technique.

25 ENERGY STORAGE↗

Elucidating structure and dynamics of crystalline α-zirconium phosphates intercalated with water and methanol by multinuclear solid-state MAS NMR: A comprehensive NMR approach

Solid-state NMR experiments on 2 H, 31 P, 13 C, and 1 H nuclei, including 31 P T 1 , 1 H T 1 , and 1 H T 1ρ measurements, as well as on the kinetics of proton-phosphorus cross-polarization have been performed to characterize the crystalline and amorphous α-zirconium phosphates, which were intercalated with D 2 O and/or CD 3 OD. The 13 C{ 1 H} CP MAS NMR experiment performed for compound 1-CD 3 OD (Zr (HPO 4 ) 2 .0.2CD 3 OD) with carbon cross-polarization via protons of phosphate groups has provided a prove that the methanol was intercalated into the interlayer spaces of this compound. The variable-temperature 2 H solid-echo MAS NMR spectra of intercalated compounds demonstrated that the methanol molecules, in contrast to the mobile water, were immobile, keeping, however, free CD 3 rotations around the C 3 -axis. It has been demonstrated that the intercalated species, D 2 O and CD 3 OD, do not affect the high-frequency motions of the phosphate groups. By utilizing local structural models that satisfy the constraints of the experimental data, it has been suggested that the immobile methanol molecules are located in the cavity between two neighboring layers of the zirconium phosphates. Here, the present work illustrates the reliable criteria in a comprehensive NMR approach to structural and dynamic studies of such systems.

1H↗

Crust and Upper Mantle Structure Beneath the Eastern United States

Abstract The Eastern United States (EUS) has a complex geological history and hosts several seismic active regions. We investigate the subsurface structure beneath the broader EUS. To produce reliable images of the subsurface, we simultaneously invert smoothed P‐wave receiver functions, Rayleigh‐wave phase and group velocity measurements, and Bouguer gravity observations for the 3D shear‐wave speed. Using surface‐wave observations (3–250 s) and spatially smoothed receiver functions, our velocity models are robust, reliable, and rich in detail. The shear‐wave velocity models fit all three types of observations well. The resulting velocity model for the eastern U.S. shows thinner crust beneath New England, the east coast, and the Mississippi Embayment (ME). A relatively thicker crust was found beneath the stable North America craton. A relatively slower upper mantle was imaged beneath New England, the east coast, and western ME. A comparison of crust thickness derived from our model against four recent published models shows first‐order consistency. A relatively small upper mantle low‐speed region correlates with a published P‐wave analysis that has associated the anomaly with a 75 Ma kimberlite volcanic site in Kentucky. We also explored the relationship between the subsurface structure and seismicity in the eastern U.S. We found that earthquakes often locate near regions with seismic velocity variations, but not universally. Not all regions of significant subsurface wave speed changes are loci of seismicity. A weak correlation between upper mantle shear velocity and earthquake focal mechanism has been observed.

58 GEOSCIENCES↗

Future Roles of Milli-, Micro-, and Nano- Grids

Although it has slowed considerably, consumption of electricity continues to grow in developed economies. Further, there are some unknowns which might accelerate this growth, such as electrification of vehicle fleets and geothermal heat pump space and water heating. Most analysts anticipate that distributed energy resources (DER) will provide a large share of the expanded generation capacity required to meet this seemingly inexorably increasing electricity demand. Further, given the urgency of tackling the climate change problem, most of the added assets must be carbonfree renewables or nuclear, end-use efficiency improvements, or highly efficient fossil-fired technologies. In developed economies worldwide, the current power delivery paradigm has been in place for more than a century, i.e. since the emergence of polyphase AC systems around the turn of the last century. A key feature of this structure is that, in principle, universal service is delivered at a consistent level of power quality and reliability (PQR) throughout large regions. This paper describes a future possible structure for the electricity generation and delivery system that leaves the existing high voltage meshed grid paradigm in place, but involves radical reorganization of parts of the distribution network and customer sites. Managing a much more diverse dispersed system poses major challenges to the current centralized grid paradigm, particularly since many of these assets are small to tiny by macrogrid standards and they may ultimately number in the millions. They are also not ones that centralized control can rely upon to function in traditionally dependable ways, e.g. renewable generation can be highly variable and changes in output of generators are not independent. Although most involved in the industry agree that a paradigm shift is both necessary and desirable to manage the new system, the nature of the future system remains quite unclear. In the possible structure described here, the traditional grid, or macrogrid, remains similar at the high voltage meshed level. Three new entities are added more locally: community grids or milligrids that operate a segment of the existing distribution system, microgrids which are akin to current customer sites but which have automonous control, and nanogrids, such as telecom or Ethernet networks that currently distribute power to many low-power devices. The latter exist currently in the local electrical systems but are not typically considered a part of the traditional electricity supply system. Because all these new entities exhibit some localized control, providing appropriate local heterogeneous PQR becomes a possibility. These new grid concepts enable a more"bottom-up" approach to electricity distribution, in contrast to the historic 'top-down' model. The future will almost certainly include a mix of the two, but the balance among them and the interface (if any) between them is unclear.

24 POWER TRANSMISSION AND DISTRIBUTION↗