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DOE OSTI2015

The one-loop matter bispectrum in the Effective Field Theory of Large Scale Structures

With this study, given the importance of future large scale structure surveys for delivering new cosmological information, it is crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbative scheme to compute the clustering of dark matter in the weakly nonlinear regime in an expansion in k/k NL , where k is the wavenumber of interest and k NL is the wavenumber associated to the nonlinear scale. It has been recently shown that the EFTofLSS matches to 1% level the dark matter power spectrum at redshift zero up to k ≃ 0.3 h Mpc –1 and k ≃ 0.6 h Mpc –1 at one and two loops respectively, using only one counterterm that is fit to data. Similar results have been obtained for the momentum power spectrum at one loop. This is a remarkable improvement with respect to former analytical techniques. Here we study the prediction for the equal-time dark matter bispectrum at one loop. We find that at this order it is sufficient to consider the same counterterm that was measured in the power spectrum. Without any remaining free parameter, and in a cosmology for which kNL is smaller than in the previously considered cases (σ 8 =0.9), we find that the prediction from the EFTofLSS agrees very well with N-body simulations up to k ≃ 0.25 h Mpc –1 , given the accuracy of the measurements, which is of order a few percent at the highest k's of interest. While the fit is very good on average up to k ≃ 0.25 h Mpc –1 , the fit performs slightly worse on equilateral configurations, in agreement with expectations that for a given maximum k, equilateral triangles are the most nonlinear.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Triads Diads and Interoperability: A Structured Approach to Tracing the Implications of Diversity on Deterrent Force Reliability.

Abstract not provided.

Lafleur, Jarret Marshall↗

DOE OSTI2014

Thermomechanical characterization and modeling for TSV structures

Continual scaling of devices and on-chip wiring has brought significant challenges for materials and processes beyond the 32-nm technology node in microelectronics. Recently, three-dimensional (3-D) integration with through-silicon vias (TSVs) has emerged as an effective solution to meet the future technology requirements. Among others, thermo-mechanical reliability is a key concern for the development of TSV structures used in die stacking as 3-D interconnects. This paper presents experimental measurements of the thermal stresses in TSV structures and analyses of interfacial reliability. The micro-Raman measurements were made to characterize the local distribution of the near-surface stresses in Si around TSVs. On the other hand, the precision wafer curvature technique was employed to measure the average stress and deformation in the TSV structures subject to thermal cycling. To understand the elastic and plastic behavior of TSVs, the microstructural evolution of the Cu vias was analyzed using focused ion beam (FIB) and electron backscattering diffraction (EBSD) techniques. Furthermore, the impact of thermal stresses on interfacial reliability of TSV structures was investigated by a shear-lag cohesive zone model that predicts the critical temperatures and critical via diameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

A causal perspective on reliability assessment

Causality in an engineered system pertains to how a system output changes due to a controlled change or intervention on the system or system environment. Engineered systems designs reflect a causal theory regarding how a system will work, and predicting the reliability of such systems typically requires knowledge of this underlying causal structure. The aim of this work is to introduce causal modeling tools that inform reliability predictions based on biased data sources. We present a novel application of the popular structural causal modeling (SCM) framework to reliability estimation in an engineering application, illustrating how this framework can inform whether reliability is estimable and how to estimate reliability given a set of data and assumptions about the subject matter and data generating mechanism. When data are insufficient for estimation, sensitivity studies based on problem-specific knowledge can inform how much reliability estimates can change due to biases in the data and what information should be collected next to provide the most additional information. We apply the approach to a pedagogical example related to a real, but proprietary, engineering application, considering how two types of biases in data can influence a reliability calculation.

42 ENGINEERING↗

DOE OSTI2024

Zero-Strain Metal-Insulator Transition by the Local Fluctuation of Cation Dimerization

The coupled electronic and structural transitions in metal-insulator transition (MIT) hinder ultrafast switching and ultimate endurance. Decoupling these transitions and achieving a zero-strain electronic MIT can overcome the fundamental limitations of MIT in solid materials. Here, this study demonstrates that iso-valent Ti dopants in supercooled VO 2 epitaxial films cause MIT with minimal hysteresis without changing unit-cell volume and crystal symmetry. The Ti dopants in the VO 2 lattice locally alter the configuration of V-V pairs, where the long-range ordering in V-V pairs is disrupted, and the nano-domains of V-V dimers are formed. Strikingly, these local V-V dimers persist even above the electronic transition temperature (T MI ), facilitating the zero-strain electronic MIT with nanoscale structural heterogeneity. The geometrically compatible interface between insulating and metallic phases drastically enhances switching speed and endurance during electrically and optically driven zero-strain MIT. In conclusion, this discovery offers a fresh perspective on the scientific understanding of MIT and the improved functionality in terms of device speed and reliability by decoupling electronic and structural transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

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 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 coordination between 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 future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, 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 to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Monitoring of dielectric permittivity in accelerated alkali-silica reaction concrete with microwave backscattering

Deterioration of concrete due to the alkali–silica reaction (ASR) involves a reaction between alkaline ions in the cement pore solution and non-crystalline silica found in many aggregates. The product of reaction is a porous hydrophilic ASR gel, which causes expansion and cracking of concrete structure. Currently, there is no reliable method for non-destructive evaluation of ASR. We have investigated the feasibility of using relative dielectric permittivity obtained from X-band microwave backscattering of concrete. Advantages of this method of concrete evaluation are that measurements are non-contact and one-sided, and the approach is scalable to arbitrary-size concrete structures. The exploratory study was performed using an unrestrained set of accelerated ASR concrete prism specimens developed according to the ASTM1293 standard. One set of specimens contained no entrained air, while another set was contained entrained air. The specimens were removed from the environmental chamber at different times during a year-long study to create a set of different ASR maturity specimens. Strain measurements were performed on all specimens. Strain data both air entrained and non-air entrained sets were shown to be in close agreement with Larive model of isothermal unrestrained ASR expansion with similar fitting parameters. Furthermore, relative dielectric permittivity of concrete specimens was correlated with strain data. Both sets show correlation between dielectric permittivity and strain, with stronger linear correlation observed for the air-entrained specimens. Development of such correlation would enable estimating expansion of actual concrete structures from microwave backscattering measurements, which could be used for risk stratification to guide and minimize coring.

36 MATERIALS SCIENCE↗

DOE OSTI2013

STAR COUNT DENSITY PROFILES AND STRUCTURAL PARAMETERS OF 26 GALACTIC GLOBULAR CLUSTERS

We used an appropriate combination of high-resolution Hubble Space Telescope observations and wide-field, ground-based data to derive the radial stellar density profiles of 26 Galactic globular clusters from resolved star counts (which can be all freely downloaded on-line). With respect to surface brightness (SB) profiles (which can be biased by the presence of sparse, bright stars), star counts are considered to be the most robust and reliable tool to derive cluster structural parameters. For each system, a detailed comparison with both King and Wilson models has been performed and the most relevant best-fit parameters have been obtained. This collection of data represents the largest homogeneous catalog collected so far of star count profiles and structural parameters derived therefrom. The analysis of the data of our catalog has shown that (1) the presence of the central cusps previously detected in the SB profiles of NGC 1851, M13, and M62 is not confirmed; (2) the majority of clusters in our sample are fit equally well by the King and the Wilson models; (3) we confirm the known relationship between cluster size (as measured by the effective radius) and galactocentric distance; (4) the ratio between the core and the effective radii shows a bimodal distribution, with a peak at {approx}0.3 for about 80% of the clusters and a secondary peak at {approx}0.6 for the remaining 20%. Interestingly, the main peak turns out to be in agreement with that expected from simulations of cluster dynamical evolution and the ratio between these two radii correlates well with an empirical dynamical-age indicator recently defined from the observed shape of blue straggler star radial distribution, thus suggesting that no exotic mechanisms of energy generation are needed in the cores of the analyzed clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Development of a Systematic and Extensible Force Field for Peptoids (STEPs)

Peptoids (N-substituted glycines) are a class of biomimetic polymers that have attracted significant attention due to their accessible synthesis and enzymatic and thermal stability relative to their naturally occurring counterparts (polypeptides). While these polymers provide the promise of more robust functional materials via hierarchical approaches, they present a new challenge for computational structure prediction for material design. The reliability of calculations hinges on the accuracy of interactions represented in the force field used to model peptoids. For proteins, structure prediction based on sequence and de novo design has made dramatic progress in recent years; however, these models are not readily transferable for peptoids. Current efforts to develop and implement peptoid-specific force fields are spread out, leading to replicated efforts and a fragmented collection of parameterized sidechains. Here, we developed a peptoid-specific force field containing 70 different side chains, using GAFF2 as starting point. The new model is validated based on the generation of Ramachandran-like plots from DFT optimization compared against force field reproduced potential energy and free energy surfaces as well as the reproduction of equilibrium cis/trans values for some residues experimentally known to form helical structures. In conclusion, equilibrium cis/trans distributions (Kct) are estimated for all parameterized residues to identify which residues have an intrinsic propensity for cis or trans states in the monomeric state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Pressure dependence of band-gap and phase transitions in bulk CuX (X = Cl, Br, I)

Usually a phase transition, in theoretical studies, is explored or verified by studying the total energy as a function of the volume considering various plausible phases. The intersection point, if any, of the free energy vs. volume curves for the different phases is then the indicator of the phase transition(s). The question is, can the theoretical study of a single phase alone indicate a phase transition? i.e. can we look beyond the phase under consideration through such a study? Using density-functional theory, we report a novel approach to suggest phase transition(s) through theoretical study of a single phase. Copper halides have been engaged for this study. These are direct band-gap semiconductors, with zinc blende structure at ambient conditions, and are reported to exhibit many phase transitions. We show that the study of volume dependence of energy band-gap in a single phase facilitates looking beyond the phase under consideration. This, when translated to pressures, reflects the phase transition pressures for CuX (X = Cl, Br, I) with an encouraging accuracy. This work thus offers a simple, yet reliable, approach based on electronic structure calculations to investigate new semiconducting materials for phase changes under pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Scientific substantiation of safe operation of the Earthen Dams at the Votkinsk HPP

Over a period of 15 years, coworkers of the B. E. Vedeneev Scientific-Research Institute of Hydraulic Engineering have conducted scientific accompaniment of the operation of the earthen dams at the Votkinsk HPP. During that time, basic performance characteristics associated with complex hydrogeologic and hydrochemical conditions, and the forms of their unfavorable manifestations influencing the reliability and safety of the structures were revealed, and, recommendations and measures were developed for their elimination.

13 HYDRO ENERGY↗

DOE OSTI2017

The Clustering of Luminous Red Galaxies at z ∼ 0.7 from EBOSS and BOSS Data

We present the first scientific results from the luminous red galaxy (LRG) sample of the extended Baryon Oscillation Spectroscopic Survey (eBOSS) combined with the high-redshift galaxies of the previous BOSS sample. We measure the small- and intermediate-scale clustering from a sample of more than 97,000 galaxies in the redshift range 0.6<z<0.9. We interpret these measurements in the framework of the Halo Occupation Distribution. The bias of this sample of LRGs is 2.30 ± 0.03, with a satellite fraction of 13% ± 3% and a mean halo mass of 2.5×10{sup 13} h{sup −1} M{sub ⊙}. These results are consistent with expectations, demonstrating that these LRGs will be reliable tracers of large-scale structure at z∼0.7. The galaxy bias implies a scatter of luminosity at fixed halo mass, σ{sub logL}, of 0.19 dex. Using the clustering of massive galaxies from BOSS CMASS, BOSS LOWZ, and SDSS, we find that σ{sub logL}=0.19 is consistent with observations over the full redshift range that these samples cover. The addition of eBOSS to previous surveys allows the investigation of the evolution of massive galaxies over the past ∼7 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Populating the Hydrogen Component Reliability Database (HYCRED) with Incident Data from Hydrogen Dispensing

Safety, risk, and reliability issues are vital to ensure the continuous and profitable operation of hydrogen technologies. Quantitative risk assessment (QRA) has been used to enable the safe deployment of engineering systems, especially hydrogen fueling stations. However, QRA studies require reliability data which are essential to collect to make the studies as realistic and relevant as possible. These data are currently lacking and data from other industries, such as oil and gas, are used in hydrogen system QRAs. This may lead to inaccurate results since hydrogen fueling stations have differences in physical properties, system design, and operational parameters when compared to other fueling stations, thus necessitating new data sources are necessary to capture the effects of these differences. To address this gap, we developed a structure for a hydrogen component reliability database, (HyCReD) [1], which could be used to generate reliability data to be used in QRA studies. In this paper, we demonstrate populating the HyCReD database with information extracted from new narrative reports on hydrogen fueling station incidents, specifically focused on the dispensing processes. We analyze five new events and demonstrate the feasibility of populating the database and types of meaningful insights that can be obtained at this stage.

component reliability↗

DOE OSTI2017

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Atomic-Scale Structure and Stress Release Mechanism in Core–Shell Nanoparticles

According to the article, core–shell nanoparticles find applications in catalysts, sensors, and theranostics. The full internal 3D atomic structure, however, cannot be resolved by current imaging and diffraction techniques. We analyzed the atomic positions and stress-release mechanism in a cubic Au–Pd core–shell nanoparticle in approximately 1000 times higher resolution than current experimental techniques using large-scale molecular dynamics simulation to overcome these limitations. The core–shell nanocube of 73 nm size was modeled similarly to solution synthesis by random epitaxial deposition of a 4 nm thick shell of Pd atoms onto a Au core of 65 nm side length using reliable interatomic potentials. The internal structure reveals specific deformations and stress relaxation mechanisms that are caused by the +4.8% lattice mismatch of gold relative to palladium and differential confinement of extended particle facets, edges, and corners by one, two, or three Au–Pd interfaces, respectively. The three-dimensional lattice strain causes long-range, arc-like bending of atomic rows along the faces and edges of the particle, especially near the Au–Pd interface, a bulging deformation of the Pd shell, and stacking faults in the Pd shell at the corners of the particle. The strain pattern and mechanism of stress release were further characterized by profiles of the atomic layer spacing in the principal crystallographic directions. Accordingly, strain in the Pd shell is several times larger in the extended facets than near the edges and corners of the nanoparticle, which likely affects adsorption, optical, and electrochemical properties. The findings are consistent with available experimental data, including 3D reconstructions of the same cubic nanoparticle by coherent diffractive imaging (CDI) and may be verified by more powerful experimental techniques in the future. The stress release mechanisms are representative for cubic core–shell nanoparticles with fcc structure and can be explored for different shapes by the same methods.

Chemistry↗

DOE OSTI2020

The Corrective Maintenance Paradigm Shift at Hanford's Tank Farms - 20077

Hanford's Tank Farms facilities have been used to safely store waste for over 70 years, with the first single-shell tanks being constructed in 1943. Tank Farm facilities consist of 149 single-shell tanks, 28 double-shell tanks, an evaporator facility, and wastewater treatment facilities. Tank Farm facilities are aging, with a tremendous corrective maintenance burden on the Tank Farm contractor. The mission of Tank Farm facilities is soon changing from waste storage to waste staging for the Hanford Waste Treatment and Immobilization Plant (WTP). WTP operations will demand a significant increase in Tank Farm facility operations, in which corrective maintenance outage windows will shrink drastically. This realization has forced the Tank Farm contractor to consider a paradigm shift in Tank Farm facilities Maintenance planning, and the use of reliability Engineering tools. The Tank Farm Production Operations Engineering Cognizant System Engineering (CSE) organization has led the way in motivating this paradigm shift. This shift has been realized through the use of: 1) technical exchange with other Department of Energy (DOE) contractors to develop improvements in the CSE program, 2) a shift from the use of lagging to leading system health indicators, and 3) a Plant Health Committee to unite Engineering, Operations, and Maintenance personnel toward a productive maintenance strategy. The CSE organization has held several technical exchanges with other DOE contractors to discuss CSE concepts, and how to better maintain aging infrastructure. The technical exchange with other contractors has greatly reduced the time required to make improvements in the Tank Farm CSE program. Other DOE contractors have already faced issues surrounding aging infrastructure, and have vast experience in improving the reliability and usable life of structures and components in nuclear facilities. The past CSE program used lagging health indicators to determine the health of systems. The key lagging indicator used to determine system health was availability, which is the percentage of time that a facility was ready for operation compared to the time the facility was demanded for operation. Availability was a good indicator of health in the waste storage mission of Tank Farms, where safe storage was the most important function of the facility, and where maintenance outage windows were typically long-duration. In current and future operations, outage windows are reducing, resulting in the need for much more reliable systems. Systems that have had high availability may suddenly become inoperable due to a failed component or sub-system. In several instances, the use of availability as an indicator of system health failed to predict system/equipment failure before its occurrence. In discussions with other DOE contractors, a set of reliability tools, including leading indicators of health, has been implemented in the CSE program. This primarily involves the use of failure modes and effects analysis and the study of equipment failure to develop system monitoring plans that focus on trending data to detect oncoming equipment failure ahead of time. In addition, the use of a Plant Health Committee has added significantly to the paradigm shift from a corrective maintenance philosophy to the use of predictive and preventive maintenance. The Plant Health Committee is a chartered team consisting of Engineering, Operations, and Maintenance personnel. CSEs use this forum to present the results of their performance monitoring, including the presentation of health via leading health indicators. The most positive aspect of this committee is the communication that it creates within these critical organizations. The Operations and Maintenance organization benefit from focusing maintenance on the reliability-centered focus provided by Engineering. Engineering benefits from the operational experience of the Operations organization and from the failure data that can be provided by Maintenance personnel. The continued use of the Plant Health Committee is expected to further decrease maintenance outage times, in better support of oncoming 24/7 operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Investigation of a polychromatic tomography method for the extraction of the three-dimensional spatial structure of implosion core plasmas

A spectroscopic method has been developed to extract the three-dimentional spatial structure (i.e., spatial distribution of electron temperature and density) of inertial confinement fusion implosion cores based on the analysis of space-resolved spectra from a tracer element recorded along three quasi-orthogonal lines of sight. We discuss a spectral model that computes space-resolved spectra for a given spatial structure. This model is then combined with a multi-objective search and optimization technique driven by a Pareto genetic algorithm to perform the inversion and to extract the spatial structure of the implosion core from a simultaneous and self-consistent analysis of a set of space-resolved spectra. This method is investigated with a series of synthetic data test cases to explore its reliability, requirements, and limitations. We have found a constraint parameter P{sub const} such that the method is robust and the extracted spatial structure is reliable when P{sub const}> 1. The idea of polychromatic tomography is general and has potential to extract the spatial structure of other laboratory high energy-density plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗