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At least 1,135 records · Page 63

High-precision measurements of the compressibility of chalcogenide glasses at a hydrostatic pressure up to 9 GPa

The volumes of glassy germanium chalcogenides GeSe{sub 2}, GeS{sub 2}, Ge{sub 17}Se{sub 83}, and Ge{sub 8}Se{sub 92} are precisely measured at a hydrostatic pressure up to 8.5 GPa. The stoichiometric GeSe{sub 2} and GeS{sub 2} glasses exhibit elastic behavior in the pressure range up to 3 GPa, and their bulk modulus decreases at pressures higher than 2–2.5 GPa. At higher pressures, inelastic relaxation processes begin and their intensity is proportional to the logarithm of time. The relaxation rate for the GeSe{sub 2} glasses has a pronounced maximum at 3.5–4.5 GPa, which indicates the existence of several parallel structural transformation mechanisms. The nonstoichiometric glasses exhibit a diffuse transformation and inelastic behavior at pressures above 1–2 GPa. The maximum relaxation rate in these glasses is significantly lower than that in the stoichiometric GeSe{sub 2} glasses. All glasses are characterized by the “loss of memory” of history: after relaxation at a fixed pressure, the further increase in the pressure returns the volume to the compression curve obtained without a stop for relaxation. After pressure release, the residual densification in the stoichiometric glasses is about 7% and that in the Ge{sub 17}Se{sub 83} glasses is 1.5%. The volume of the Ge{sub 8}Se{sub 92} glass returns to its initial value within the limits of experimental error. As the pressure decreases, the effective bulk moduli of the Ge{sub 17}Se{sub 83} and Ge{sub 8}Se{sub 92} glasses coincide with the moduli after isobaric relaxation at the stage of increasing pressure, and the bulk modulus of the stoichiometric GeSe{sub 2} glass upon decreasing pressure noticeably exceeds the bulk modulus after isobaric relaxation at the stage of increasing pressure. Along with the reported data, our results can be used to draw conclusions regarding the diffuse transformations in glassy germanium chalcogenides during compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Disk Failure Dataset from the Campaign Storage System

This dataset consists of 1,389 disk (HDD) failure events collected from the Campaign storage system at LANL. The Campaign system supported various compute platforms throughout its lifespan, including Cielo, Fire, Ice, and notably, the Trinity supercomputer. Each recorded event includes its detection timestamp (in ISO 8601 format) and details such as its location within the storage system—rack, enclosure, and drive slot number. The data, spanning from May 4, 2021, to July 25, 2023 (2 years, 2 months, and 22 days), represents failure events from the terminal years of Campaign's operational period, accounting for 26% of its total operational time.

97 MATHEMATICS AND COMPUTING↗

Advanced Data Structures for Improved Cyber Resilience and Awareness in Untrusted Environments: LDRD Report

This report summarizes the work performed under the project "Advanced Data Structures for Improved Cyber Resilience and Awareness in Untrusted Environments." The goal of the project was to design, analyze, and test new data structures for cybersecurity applications. We had two major thrusts: 1) using new/improved write-optimized data structures and/or algorithms to better man- age and analyze high-speed massive-volume cyberstreams, and 2) adding security features to data structures at minimum cost. Write optimization allows data structures to better use secondary memory to store and search a larger amount of useful information. Secondary memory is large compared to main memory, but data movement to and from secondary memory must be carefully managed to run quickly enough to keep up with fast streams. The first thrust included managing cyberstreams in parallel, both multi-threaded and distributed, and improving the benchmarking infrastructure for testing new streaming data structures. We considered both (near) real-time discovery of particular patterns, and improved logging for improved forensics. We considered two kinds of security-feature problem. The first was high-performance history- independent external-memory data structures. These provide certain protections to data if a disk is stolen. We also prove some trade-offs between speed and security in this setting. The second data-security problem is more secure data look-up in secret-shared data bases. This report summarizes the project's major accomplishments, with the background to under- stand these accomplishments. It gathers the abstracts and references for the six refereed publications that have appeared as part of this work. We summarize several accomplishments that will be submitted for publication. We then archive one piece of partial work that is not likely to be published in the near future: validation of history-independent data structure implementations.

97 MATHEMATICS AND COMPUTING↗

Effects of Sodium Exposure on the Tensile Properties of Grade 91 steel

Two heats of G91 steel have been investigated in liquid sodium at 550- 650°C to understand their corrosion behaviour, microstructural evolution, and tensile properties. Sodium exposure experiments of subsized, sheet-type tensile specimens of G91 were performed in Argonne’s forced convection sodium materials testing loops, SMT-1 and SMT-2. Maximum exposure times of ~49,000 h at ~38,000 h, and ~20,000 h have been achieved at 550, 600, and 650°C, respectively. Thermal aging experiments of G91 steel were also conducted in parallel, and the results were compared with those of the sodium-exposed specimens to isolate the effect of thermal aging from the effect of sodium exposure. It was found that the yield stress and ultimate tensile strength of G91 were reduced by more than 50% after sodium exposures at 650°C due to decarburization. The reduction in tensile strength was accompanied by the dissolution of M 23 C 6 carbides and excessive grain growth. The effect of sodium at 550 and 600°C was insignificant for exposure times up to ~49,000 h and ~38,000 h, respectively. The effect of sodium on the microstructural stability and tensile properties of G91 is largely dependent on the carbon mass transfer in the alloy-sodium system.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Field characterization of the PM 2:5 Aerosol Chemical Speciation Monitor: insights into the composition, sources, and processes of fine particles in eastern China

A PM 2.5 -capable aerosol chemical speciation monitor (Q-ACSM) was deployed in urban Nanjing, China, for the first time to measure in situ non-refractory fine particle (NR-PM 2.5 ) composition from 20 October to 19 November 2015, along with parallel measurements of submicron aerosol (PM 1 ) species by a standard Q-ACSM. Our results show that the NR-PM 2.5 species (organics, sulfate, nitrate, and ammonium) measured by the PM 2.5 -Q-ACSM are highly correlated ( r 2 > 0.9) with those measured by a Sunset Lab OC / EC analyzer and a Monitor for AeRosols and GAses (MARGA). The comparisons between the two Q-ACSMs illustrated similar temporal variations in all NR species between PM 1 and PM 2.5 , yet substantial mass fractions of aerosol species were observed in the size range of 1–2.5 µm. On average, NR-PM 1-2.5 contributed 53 % of the total NR-PM 2.5 , with sulfate and secondary organic aerosols (SOAs) being the two largest contributors (26 and 27 %, respectively). Positive matrix factorization of organic aerosol showed similar temporal variations in both primary and secondary OAs between PM 1 and PM 2.5 , although the mass spectra were slightly different due to more thermal decomposition on the capture vaporizer of the PM 2.5 -Q-ACSM. We observed an enhancement of SOA under high relative humidity conditions, which is associated with simultaneous increases in aerosol pH, gas-phase species (NO 2 , SO 2 , and NH 3 ) concentrations and aerosol water content driven by secondary inorganic aerosols. These results likely indicate an enhanced reactive uptake of SOA precursors upon aqueous particles. Therefore, reducing anthropogenic NO x , SO 2 , and NH 3 emissions might not only reduce secondary inorganic aerosols but also the SOA burden during haze episodes in China.

54 ENVIRONMENTAL SCIENCES↗

Radio frequency-assisted fast superconducting switch

A radio frequency-assisted fast superconducting switch is described. A superconductor is closely coupled to a radio frequency (RF) coil. To turn the switch "off," i.e., to induce a transition to the normal, resistive state in the superconductor, a voltage burst is applied to the RF coil. This voltage burst is sufficient to induce a current in the coupled superconductor. The combination of the induced current with any other direct current flowing through the superconductor is sufficient to exceed the critical current of the superconductor at the operating temperature, inducing a transition to the normal, resistive state. A by-pass MOSFET may be configured in parallel with the superconductor to act as a current shunt, allowing the voltage across the superconductor to drop below a certain value, at which time the superconductor undergoes a transition to the superconducting state and the switch is reset.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

ADAPT

The purpose of the ADAPT code is to generate Dynamic Event Trees (DET) using a user specified set of simulators. ADAPT can utilize any simulation tool which meets a minimal set of requirements. ADAPT is based on the concept of DET which uses explicit modeling of the deterministic dynamic processes that take place during a nuclear reactor plant system (or other complex system) evolution along with stochastic modeling. When DET are used to model various aspects of Probabilistic Risk Assessment (PRA), all accident progression scenarios starting from an initiating event are considered simultaneously. The DET branching occurs at user specified times and/or when an action is required by the system and/or the operator. These outcomes then decide how the dynamic system variables will evolve in time for each DET branch. Since two different outcomes at a DET branching may lead to completely different paths for system evolution, the next branching for these paths may occur not only at separate times, but can be based on different branching criteria. The computational infrastructure allows for flexibility in ADAPT to link with different system simulation codes, parallel processing of the scenarios under consideration, on-line scenario management (initiation as well as termination), analysis of results, and user friendly graphical capabilities. The ADAPT system is designed for a distributed computing environment; the scheduler can track multiple concurrent branches simultaneously. The scheduler is modularized so that the DET branching strategy can be modified (e.g. biasing towards the worst-case scenario/event). Independent database systems store data from the simulation tasks and the DET structure so that the event tree can be constructed and analyzed later. ADAPT is provided with a user-friendly client which can easily sort through and display the results of an experiment, precluding the need for the user to manually inspect individual simulator runs.

Reynolds, John↗

COMPOFF: A Compiler Cost model using Machine Learning to predict the Cost of OpenMP Offloading

The HPC industry is inexorably moving towards an era of extremely heterogeneous architectures, with more devices configured on any given HPC platform and potentially more kinds of devices, some of them highly specialized. Writing a separate code suitable for each target system for a given HPC application is not practical. The better solution is to use directive-based parallel programming models such as OpenMP. OpenMP provides a number of options for offloading a piece of code to devices like GPUs. To select the best option from such options during compilation, most modern compilers use analytical models to estimate the cost of executing the original code and the different offloading code variants. Building such an analytical model for compilers is a difficult task that necessitates a lot of effort on the part of a compiler engineer. Recently, machine learning techniques have been successfully applied to build cost models for a variety of compiler optimization problems. In this paper, we present COMPOFF, a cost model which uses the multi-layer perceptrons to statically estimates the Cost of OpenMP OFFloading. We used six different transformations on a parallel code of Wilson Dslash Operator to support GPU offloading, and we predicted their cost of execution on different GPUs using COMPOFF during compile time. Our results show that this model can predict offloading costs with a root mean squared error in prediction of less than 0.5 seconds. Our preliminary findings indicate that this work will make it much easier and faster for scientists and compiler developers to port legacy HPC applications that use OpenMP to new heterogeneous computing environment.

97 MATHEMATICS AND COMPUTING↗

New insights on divertor parallel flows,E × B drifts, and fluctuations from in situ, two-dimensional probe measurement in the Tokamak à Configuration Variable

Abstract In situ , two-dimensional (2D) Langmuir probe measurements across a large part of the TCV outer divertor are reported in L-mode discharges with and without divertor baffles. This provides detailed insights into time averaged profiles, particle fluxes, and fluctuation behavior in different divertor regimes. The presence of the baffles is shown to substantially increase the divertor neutral pressure for a given upstream density and to facilitate the access to detachment, an effect that increases with plasma current. The detailed, 2D probe measurements allow for a divertor particle balance, including ion flux contributions from parallel flows and E × B drifts. The poloidal flux contribution from the latter is often comparable or even larger than the former, and the divertor parallel flow direction reverses in some conditions, pointing away from the target. In most conditions, the integrated particle flux at the outer target can be predominantly ascribed to ionization along the outer divertor leg, consistent with a closed-box approximation of the divertor. The exception is a strongly detached divertor, achieved here only with baffles, where the total poloidal ion flux even decreases towards the outer target, indicative of significant plasma recombination. The most striking observation from relative density fluctuation measurements along the outer divertor leg is the transition from poloidally uniform fluctuation levels in attached conditions to fluctuations strongly peaking near the X-point when approaching detachment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Performance Improvements for the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. Griffin includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. A code assessment performed in FY-20 identified two significant issues with the transport solvers in Griffin: first, the primary heterogeneous SN (discrete ordinates) transport solver based on continuous finite element methods required significant mesh refinement and higher memory usage compared to solvers based on the method of characteristic for equivalent accuracy. Second, the homogeneous PN (spherical harmonics expansion) transport solver did not adequately support polynomial refinement, which is a feature usually required for problems with spatial homogenization and pronounced streaming, typical in fast or gas-cooled reactor systems. To address the first issue, the development effort focused on the more promising discontinuous finite element method (DFEM)-based SN transport solver in Griffin. The addition of an asynchronous parallel transport sweeper and coarse mesh finite difference (CMFD) acceleration have rendered a superior heterogeneous SN transport capability for multiphysics problems that requires far less computing resources in terms of both CPU time and memory usage. This is demonstrated with typical thermal- and fast-spectrum reactor benchmark problems, including 2D Transient Reactor Test, 3D Advanced Burner Test Reactor (ABTR), and 2D and 3D Empire microreactor. For the second issue, the development effort focused on a new transport solver based on the hybrid finite element PN method (HFEM-PN), equivalent to the variational nodal method, as well as a new diffusion solver based on HFEM-Diffusion. This solver is intended for homogenized domains with multiphysics coupling (i.e., supports mesh displacement, seamless temperature feedback, etc.). Initial calculations with the HFEM-Diffusion implementation show very good parallel efficiency for the residual evaluations with the 2D ABTR benchmark. A future development effort will be centered on further improvements to the CMFD, HFEM-PN, and DFEM diffusion solvers to ensure Griffin meets performance and software quality assurance requirements for advanced reactor design and analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Experimental setup combining in situ hard X-ray photoelectron spectroscopy and real-time surface X-ray diffraction for characterizing atomic and electronic structure evolution during complex oxide heterostructure growth

We describe the next-generation system for in situ characterization of a complex oxide thin film and heterostructure growth by pulsed laser deposition (PLD) using synchrotron hard X-rays. The system consists of a PLD chamber mounted on a diffractometer allowing both real-time surface X-ray diffraction (SXRD) and in situ hard X-ray photoelectron spectroscopy (HAXPES). HAXPES is performed in the incident X-ray energy range from 4 to 12 keV using a Scienta EW4000 electron energy analyzer mounted on the PLD chamber fixed parallel with the surface normal. In addition to the standard application mode of HAXPES for disentangling surface from bulk properties, the increased penetration depth of high energy photoelectrons is used for investigation of the electronic structure changes through thin films grown deliberately as variable thickness capping layers. Such heterostructures represent model systems for investigating a variety of critical thickness and dead layer phenomena observed at complex oxide interfaces. In this new mode of operation, in situ HAXPES is used to determine the electronic structure associated with unique structural features identified by real-time SXRD during thin film growth. The system is configured for using both laboratory excitation sources off-line and on-line operation at beamline 33-ID-D at the Advanced Photon Source. We illustrate the performance of the system by preliminary scattering and spectroscopic data on oxygen vacancy ordering induced perovskite-to-brownmillerite reversible phase transformation in La 2/3 Sr 1/3 MnO 3 films capped with oxygen deficient SrTiO 3–δ (100) layers of varying thickness.

47 OTHER INSTRUMENTATION↗

A general CFD framework for fault-resilient simulations based on multi-resolution information fusion

We develop a general CFD framework for multi-resolution simulations to target multiscale problems but also resilience in exascale simulations, where faulty processors may lead to gappy, in space-time, simulated fields. We combine approximation theory and domain decomposition together with statistical learning techniques, e.g. coKriging, to estimate boundary conditions and minimize communications by performing independent parallel runs. To demonstrate this new simulation approach, we consider two benchmark problems. First, we solve the heat equation (a) on a small number of spatial “patches” distributed across the domain, simulated by finite differences at fine resolution and (b) on the entire domain simulated at very low resolution, thus fusing multi-resolution models to obtain the final answer. Second, we simulate the flow in a lid-driven cavity in an analogous fashion, by fusing finite difference solutions obtained with fine and low resolution assuming gappy data sets. We investigate the influence of various parameters for this framework, including the correlation kernel, the size of a buffer employed in estimating boundary conditions, the coarseness of the resolution of auxiliary data, and the communication frequency across different patches in fusing the information at different resolution levels. In addition to its robustness and resilience, the new framework can be employed to generalize previous multiscale approaches involving heterogeneous discretizations or even fundamentally different flow descriptions, e.g. in continuum-atomistic simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The LSBmax algorithm for boosting resilience of electric grids post (N‐2) contingencies

Abstract A computationally improved algorithm is presented to find the best transmission switching (TS) candidate for boosting resilience of electricity grids subject to ( N ‐2) contingencies. Here, resilience is computed as the reduction in load shed after the above‐mentioned ( N‐ ) contingencies. TS is a planned line outage, and past research shows that changing the transmission system's topology changes the power flow and removes post contingency violations. Finding the best TS candidate in a computationally suitable time for effectively boosting resilience is a challenge. The best TS candidate is found using a novel heuristic method by decreasing the search space based on proximity to the bus with the maximum load shedding (LSB). The LSB algorithm is faster than existing algorithms in the literature; and, it is compatible with both the AC and DC optimal power flow formulations. To validate the authors' claims of speedup and accuracy, two metrics are used to analyze the results from the IEEE 39‐bus and 118‐bus systems. Finally, the inherent parallelism of the LSB algorithm is leveraged on a high‐performance computing platform and applied to the large‐scale Polish 2383‐bus test system to validate scalability in both size and speedup in computation time.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Time-dependent behavioral data from zebrafish reveals novel signatures of chemical toxicity using point of departure analysis

High-content imaging of embryonic zebrafish behavior can be used as a screening approach to rapidly evaluate the relative potential for chemicals to cause toxicity. However, most statistical methods applied to these data so far transform movement values to incidence-based “hits” and calculate lowest effect levels (LELs), which loses individual fish resolution of behavior and defies hazard ranking due to reliance on applied dose levels. Here, we have developed and parallelized a workflow to calculate benchmark dose (BMD) values from dynamic, high-content zebrafish behavior data that scales for high-throughput chemical screening. To appropriately capture the dynamics of zebrafish response from light to dark stimulus, we summarized time-dependent data using both area under the curve and immediate change at the transition point into two novel metrics that characterized abnormal behavior as a function of chemical concentration. The BMD workflow was applied to calculate BMD 10 values of 1,060 ToxCast chemicals for 24 zebrafish endpoints, including behavior, mortality and morphology. The BMD 10 values provided better precision and separation than LELs for clustering chemicals since they were derived from models that best-fit their concentration-response curves. Clustering analysis revealed behavioral signatures as the most sensitive endpoints. High concordance in chemical activity was observed between ToxCast assays and zebrafish behavioral endpoints, however ToxPi analysis indicated that rankings based on in vitro data was not a reliable predictor of in vivo rankings for lower potency chemicals. The methods developed in this work will enable the use of high-content zebrafish behavioral screening data for BMD analysis in toxicological hazard assessment.

59 BASIC BIOLOGICAL SCIENCES↗

Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO) 5 to Fe(CO) 4 EtOH

We utilized femtosecond time-resolved resonant inelastic X-ray scattering and ab initio theory to study the transient electronic structure and the photoinduced molecular dynamics of a model metal carbonyl photocatalyst Fe(CO) 5 in ethanol solution. We propose mechanistic explanation for the parallel ultrafast intra-molecular spin crossover and ligation of the Fe(CO) 4 which are observed following a charge transfer photoexcitation of Fe(CO) 5 as reported in our previous study [Wernet et al., Nature 520, 78 (2015)]. We find that branching of the reaction pathway likely happens in the 1 A 1 state of Fe(CO) 4 . A sub-picosecond time constant of the spin crossover from 1 B 2 to 3 B 2 is rationalized by the proposed 1 B 2 → 1 A 1 → 3 B 2 mechanism. Ultrafast ligation of the 1 B 2 Fe(CO) 4 state is significantly faster than the spin-forbidden and diffusion limited ligation process occurring from the 3 B 2 Fe(CO) 4 ground state that has been observed in the previous studies. We propose that the ultrafast ligation occurs via 1 B 2 → 1 A 1 → 1 A' Fe(CO) 4 EtOH pathway and the time scale of the 1 A 1 Fe(CO) 4 state ligation is governed by the solute-solvent collision frequency. In conclusion, our study emphasizes the importance of understanding the interaction of molecular excited states with the surrounding environment to explain the relaxation pathways of photoexcited metal carbonyls in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization of Harmonic Signal Acquisition with Parallel Dipole and Multipole Detectors

Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) is a powerful instrument for the study of complex biological samples due to its high resolution and mass measurement accuracy. However, the relatively long signal acquisition periods needed to achieve high resolution can serve to limit applications of FTICR-MS. The use of multiple pairs of detector electrodes enables detection of harmonic frequencies present at integer multiples of the fundamental cyclotron frequency, and the obtained resolving power for a given acquisition period increases linearly with the order of harmonic signal. However, harmonic signal detection also increases spectral complexity and presents challenges for interpretation. In the present work, ICR cells with independent dipole and harmonic detection electrodes and preamplifiers are demonstrated. A benefit of this approach is the ability to independently acquire fundamental and multiple harmonic signals in parallel using the same ions under identical conditions, enabling direct comparison of achieved performance as parameters are varied. Spectra from harmonic signals showed generally higher resolving power than spectra acquired with fundamental signals and equal signal duration. In addition, the maximum observed signal to noise (S/N) ratio from harmonic signals exceeded that of fundamental signals by 50 to 100%. Finally, parallel detection of fundamental and harmonic signals enables deconvolution of overlapping harmonic signals since observed fundamental frequencies can be used to unambiguously calculate all possible harmonic frequencies. Thus, the present application of parallel fundamental and harmonic signal acquisition offers a general approach to improve utilization of harmonic signals to yield high-resolution spectra with decreased acquisition time. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Acceleration of the Particle Swarm Optimization for Peierls–Nabarro modeling of dislocations in conventional and high-entropy alloys

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), the local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.

36 MATERIALS SCIENCE↗

The evolution of the STAR Trigger System

The STAR experiment at RHIC has been taking data since 2000. During that time, new detectors have been added, RHIC luminosity has increased, and STAR’s physics goals have become more focused. The Trigger System has evolved in parallel to be able to provide more precise triggering capabilities at higher rates. In this article the major improvements to the STAR Trigger are described, along with the future upgrade path.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗