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At least 991 records · Page 55

The Role of Unit-Cell Topology in Modulating the Compaction Response of Additively Manufactured Cellular Materials using Simulations and Validation Experiments

Additive manufacturing has enabled a transformational ability to create cellular structures (or foams) with tailored topology. Compared to their monolithic polymer counterparts, cellular structures are potentially suitable for systems requiring materials with high specific energy-absorbing capability to provide enhanced damping. In this work, we demonstrate the utility of controlling unit-cell topology with the intent of obtaining a desired stress–strain response and energy density. Using mesoscale simulations that resolve the unit-cell sub-structures, we validate the role of unit-cell topology in selectively activating a buckling mode and thereby modulating the characteristic stress–strain response. Simulations incorporate a linear viscoelastic constitutive model and a hyperelastic model for simulating large deformation of the polymer under both tension and compression. Simulated results for nine different cellular structures are compared with experimental data to gain insights into three different modes of buckling and the corresponding stress–strain response.

36 MATERIALS SCIENCE↗

Accurate Theoretical Methane Line Lists in the Infrared up to 3000 K and Quasi-continuum Absorption/Emission Modeling for Astrophysical Applications

Modeling atmospheres of hot exoplanets and brown dwarfs requires high- T databases that include methane as the major hydrocarbon. We report a complete theoretical line list of {sup 12}CH{sub 4} in the infrared range 0–13,400 cm{sup −1} up to T {sub max} = 3000 K computed via a full quantum-mechanical method from ab initio potential energy and dipole moment surfaces. Over 150 billion transitions were generated with the lower rovibrational energy cutoff 33,000 cm{sup −1} and intensity cutoff down to 10{sup −33} cm/molecule to ensure convergent opacity predictions. Empirical corrections for 3.7 million of the strongest transitions permitted line position accuracies of 0.001–0.01 cm{sup −1}. Full data are partitioned into two sets. “Light lists” contain strong and medium transitions necessary for an accurate description of sharp features in absorption/emission spectra. For a fast and efficient modeling of quasi-continuum cross sections, billions of tiny lines are compressed in “super-line” libraries according to Rey et al. These combined data will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru), which provides a user-friendly interface for simulations of absorption coefficients, cross-sectional transmittance, and radiance. Comparisons with cold, room, and high- T experimental data show that the data reported here represent the first global theoretical methane lists suitable for high-resolution astrophysical applications.

79 ASTRONOMY AND ASTROPHYSICS↗

Stability of the fcc phase in shocked nickel up to 332 GPa

Despite making up 5-20 wt.% of Earth’s predominantly iron core, the melting properties of elemental nickel at core conditions remain poorly understood, due largely to a dearth of experimental data. We present here an in situ X-ray diffraction study performed on laser shock-compressed samples of bulk nickel, reaching pressures up to ~ 500 GPa. Hugoniot states of nickel were targeted using a flat-top laser drive, with in situ X-ray diffraction data collected using the Linac Coherent Light Source. Rietveld methods were used to determine the densities of the shocked states from the measured diffraction data, while peak pressures were determined using a combination of measured particle velocities, shock transit times, hydrodynamic simulations, and laser intensity calibrations. We observed solid compressed face-centered cubic (fcc) Ni up to at least 332 ± 30 GPa along the Hugoniot—significantly higher than expected from the majority of melt lines that have been proposed for nickel. We also bracket the partial melting onset to between 377 ± 38 GPa and 486 ± 35 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The role of unit cell topology in modulating the compaction response of additively manufactured cellular materials using simulations and validation experiments

Additive manufacturing has enabled a transformational ability to create cellular structures (or foams) with tailored topology. Compared to their monolithic polymer counterparts, cellular structures are potentially suitable for systems requiring materials with high specific energy-absorbing capability to provide enhanced damping. In this work, we demonstrate the utility of controlling unit-cell topology with the intent of obtaining a desired stress–strain response and energy density. Using mesoscale simulations that resolve the unit-cell sub-structures, we validate the role of unit-cell topology in selectively activating a buckling mode and thereby modulating the characteristic stress–strain response. Simulations incorporate a linear viscoelastic constitutive model and a hyperelastic model for simulating large deformation of the polymer under both tension and compression. Simulated results for nine different cellular structures are compared with experimental data to gain insights into three different modes of buckling and the corresponding stress–strain response.

36 MATERIALS SCIENCE↗

Methodology for Mechanical Property Testing on Fuel Cladding Using an Expanded Plug Wedge Test

To determine the tensile properties of irradiated fuel cladding in a hot cell, a simple test was developed at ORNL and is described fully in US Patent Application 20060070455, Expanded plug method for developing circumferential mechanical properties of tubular materials. This method is designed for testing fuel rod cladding ductility in a hot cell utilizing an expandable plug to stretch a small ring of irradiated cladding material. The specimen strain is determined using the measured diametrical expansion of the ring. This method removes many complexities associated with specimen preparation and testing. The advantages are the simplicity of measuring the test component assembly in the hot cell and the direct measurement of specimen strain. It was also found that cladding strength could be determined from the test results. The basic approach of this test method is to apply an axial compressive load to a cylindrical plug of polyurethane (or other materials) fitted inside a short ring of the test material to achieve radial expansion of the specimen. The diameter increase of the specimen is used to calculate the circumferential strain accrued during the test. The other two basic measurements are total applied load and amount of plug compression (extension). A simple procedure is used to convert the load circumferential strain data from the ring tests into material pseudo-stress-strain curves. However, several deficiencies exist in this expanded-plug loading ring test, which will impact accuracy of test results and introduce potential shear failure of the specimen due to inherited large axial compressive stress from the expansion plug test. First of all, the highly non-uniform stress and strain distribution resulted in the gage section of the clad. To ensure reliable testing and test repeatability, the potential for highly non-uniform stress distribution or displacement/strain deformation has to be eliminated at the gage section of the specimen. Second, significant compressive stresses were induced by clad bending deformation due to a clad bulging effect (or the barreling effect). The barreling effect caused very large localized shear stress in the clad and left testing material at a high risk of shear failure. The above combined effects will result in highly non-conservative predictions both in strength and ductility of the tested clad, and the associated mechanical properties as well. To overcome/mitigate the mentioned deficiencies associated with the current expansion plug test, systematic studies have been conducted. Through detailed parameter investigation on specific geometry designs, careful filtering of material for the expansion plug, as well as adding newly designed parts to the testing system, a method to reconcile the potential non-conservatism embedded in the expansion plug test system has been discovered. A modified expansion plug testing protocol has been developed based on the method. In order to closely resemble thin-wall theory, a general procedure was also developed to determine the hoop stress $\sigma_\theta$ in the tested ring specimen. A scaling factor called $\chi$-factor is defined to correlate the ring load F ring into hoop stress $\sigma_\theta$, and written as $\sigma_\theta = \chi \frac{F_{ring}} {tl}$. The generated stress-strain curve agrees very well with tensile test data in both the elastic and plastic regions.

expansion plug test↗

AGC-3 Specimen Load Calculations by Stack

This Engineering Calculations and aAnalysis Report (ECAR) documents the results of the threshold averaging on the load cell data taken during the third advanced graphite creep (AGC) test, AGC 3. Specimens were irradiated in the Advance Test Reactor (ATR) during Cycles 152B, 154B, 155A, and 155B (the AGC-3 capsule was not in ATR for Cycles 153A/B and 154A). During each cycle, the specimens located in the upper portions of the stacks were subjected to a compressive load. The applied load of each stack was monitored and load data were recorded in 1 minute intervals. Collecting data detailing the loads applied over the life of the experiment is necessary for use in future analyses. This load summary data will be used in creep rate estimations and post irradiation examination of material properties.

42 ENGINEERING↗

Quantification of initial-data uncertainty on a shock-accelerated gas cylinder

We quantify initial-data uncertainties on a shock accelerated heavy-gas cylinder by two-dimensional well-resolved direct numerical simulations. A high-resolution compressible multicomponent flow simulation model is coupled with a polynomial chaos expansion to propagate the initial-data uncertainties to the output quantities of interest. The initial flow configuration follows previous experimental and numerical works of the shock accelerated heavy-gas cylinder. We investigate three main initial-data uncertainties, (i) shock Mach number, (ii) contamination of SF{sub 6} with acetone, and (iii) initial deviations of the heavy-gas region from a perfect cylindrical shape. The impact of initial-data uncertainties on the mixing process is examined. The results suggest that the mixing process is highly sensitive to input variations of shock Mach number and acetone contamination. Additionally, our results indicate that the measured shock Mach number in the experiment of Tomkins et al. [“An experimental investigation of mixing mechanisms in shock-accelerated flow,” J. Fluid. Mech. 611, 131 (2008)] and the estimated contamination of the SF{sub 6} region with acetone [S. K. Shankar, S. Kawai, and S. K. Lele, “Two-dimensional viscous flow simulation of a shock accelerated heavy gas cylinder,” Phys. Fluids 23, 024102 (2011)] exhibit deviations from those that lead to best agreement between our simulations and the experiment in terms of overall flow evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine learning for domain transfer between simulated and experimental 2D X-ray diffraction patterns using generative adversarial networks

X-ray diffraction (XRD) is a well-established technique for analyzing materials at an atomic level. Dynamic compression experiments (DCE), in which materials are subject to extreme pressures, can provide fundamental understanding to pressure-induced phase transitions and compression of the crystal lattice. The analysis of XRD patterns from highly compressed samples is non-trivial given the sparsity of data, high experimental costs, and the fact that the data is often marred with X-ray background and other artifacts. While accurate computational frameworks exist, they solve the forward problem—from structures and orientations to XRD patterns. Solving the inverse problem for 2D experimental diffraction patterns is currently a complex manual process of matching and comparing experimentally observed patterns to computationally generated ones. Machine learning is a promising tool for automating the matching process but often requires data-intensive architectures. Here, in this study, we use a CycleGAN to translate the domain of limited experimental data to a domain in which there is readily available simulated data. This domain shift allows data-intensive machine learning models that have only been trained on simulated XRD patterns to be used in the analysis of experiments.

Brozak, Samantha Jean [Sandia National Laboratorie↗

Unraveling electronic correlations in warm dense quantum plasmas

The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of Coulomb interactions, quantum effects, and thermal excitations, making its rigorous theoretical description challenging. Here, we demonstrate how ab initio path integral Monte Carlo simulations allow us to unravel this intricate interplay for the example of strongly compressed beryllium, focusing on two X-ray Thomson scattering data sets obtained at the National Ignition Facility. We find excellent agreement between simulation and experiment with a very high level of consistency between independent observations without the need for any empirical input parameters. Our results call into question previously used chemical models, with important implications for the interpretation of scattering experiments and radiation hydrodynamics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

X-ray Thomson scattering measurement of temperature in warm dense carbon

Here, a novel platform to measure the equation of state using a combination of diagnostics, where the spectrally resolved x-ray Thomson scattering (XRTS) is used to obtain accurate temperature measurements of warm dense matter (WDM) was developed for the OMEGA laser facility. OMEGA laser beams have been used to drive strong shocks in carbon targets creating WDM and generating the Ni He-alpha x-ray probe used for XRTS. Additional diagnostics including x-ray radiography, velocity interferometry and streaked optical pyrometry provided complementary measurements of density and pressure. The WDM regime of near solid density and moderate temperatures (1–100 eV) is a challenging yet important area of research in inertial confinement fusion and astrophysics. This platform has been used to study off-Hugoniot states of shock-released diamond and graphite at pressures between 1 and 10 Mbar and temperatures between 5 and 15 eV as well as first x-ray Thomson scattering data from shocked low density CH foams reaching five times compression and temperatures of 20–30 eV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Temperature and conductivity in shock compressed bridgmanite MgSiO 3 up to 2 TPa

The melting behavior and transport properties of MgSiO 3 at multi-megabar pressures remain poorly constrained despite their importance for high-pressure silicate physics. Here we report the first direct measurements of temperature and optical reflectivity in shock-compressed bridgmanite (MgSiO 3 ) using laser-driven decaying shock compression combined with velocimetry and optical pyrometry. Temperature and reflectivity data spanning approximately 4000–60 000 K were used to constrain the MgSiO 3 melting curve and to infer its electrical conductivity. We find that the MgSiO 3 melting curve becomes shallower than that of iron above 400 GPa, yielding lower melting temperatures in planetary mantles than predicted by several previous theoretical estimates. Across the solid-liquid transition, the inferred electrical conductivity increases significantly, reaching ∼2000 Ω cm −1 . These results provide experimental benchmarks for theoretical models of silicate melting and transport under extreme pressure-temperature conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Deuterium Hugoniot: Pitfalls of thermodynamic sampling beyond density functional theory

Outstanding problems in the high-pressure phase diagram of hydrogen have demonstrated the need for more accurate ab initio methods for thermodynamic sampling. One promising method that has been deployed extensively above 100 GPa is coupled electron-ion Monte Carlo (CEIMC), which treats the electronic structure with quantum Monte Carlo (QMC). However, CEIMC predictions of the deuterium principal Hugoniot disagree significantly with experiment, overshooting the experimentally determined peak compression density by 7% and lower temperature gas-gun data by well over 20%. By deriving an equation relating the predicted Hugoniot density to underlying equation of state errors, we show that QMC and many-body methods can easily spoil the error cancellation properties inherent in the Rankine-Hugoniot relation, and very likely suffer from error addition. By cross validating QMC based on systematically improvable trial functions against post-Hartree-Fock many-body methods, we find that these methods introduce errors of the right sign and magnitude to account for much of the observed discrepancy between CEIMC and experiment. In conclusion, we stress that this is not just a CEIMC problem, but that thermodynamic sampling based on other many-body methods is likely to experience similar difficulties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structure and pressure dependence of the Fermi surface of lithium

Here, we report studies of the Fermi surface (FS) of isotopically pure polycrystalline 7 Li from ambient pressure to 4.7 GPa. Shubnikov–de Haas (SdH) oscillations at 300 mK in external magnetic fields up to 35 T are measured to map the spherical parts of the FS of lithium. Our ambient pressure data show that the principal SdH frequencies consist of three distinct peaks at 41.25 ± 0.05, 41.65 ± 0.05, and 42.05 ± 0.05 kT, which are theoretically consistent with the presence of two crystal structure domains exhibiting nearly spherical FS. The size of the spherical parts of the FS is compatible with bcc and fcc crystal structures. The measured frequencies at 41.25 and 42.65 kT present direct quantitative evidence for the spherical deformation of the FS in fcc Li. Our high-pressure data show that while the FS of Li deforms under compression, it remains mostly spherical up to 4.7 GPa and the pressure dependence of the SdH frequency is consistent with the theoretically calculated pressure dependence in the fcc structure. Finally, we find that the electron effective mass does not deviate under pressure significantly from its ambient pressure value.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DASSA v0.0.1

DASSA (Parallel DAS Data Storage and Analysis) provides a data storage engine and analysis engine for data from distributed acoustic sensing and other methods. It supports various data analysis operations, from FFT , signal filter, cross-correlation, compression, stacking etc.

Dong, Bin↗

2015 IC Report: w14_biosurveillance [Slides]

Our primary use of the institutional computing clusters has been for Wikipedia-based disease surveillance and forecasting work. We've expanded breadth: the number of diseases and locations that can be surveilled using internet data. We've expanded forecasting: surprisingly little work towards forecasting disease spread with quantified uncertainty. We've expanded big data processing techniques: the Wikipedia access logs are 5TB of compressed text; we're working on efficient ways to process and store time series. Our work received significant media coverage and was highlighted as LANL's best science story of 2014.

59 BASIC BIOLOGICAL SCIENCES↗

2018 Energy Storage Pricing Survey

Since grid energy storage is still a nascent industry, it is often difficult to obtain capital costs for various energy storage technologies. This type of information is required to perform an initial cost-benefit analysis related to a potential energy storage deployment, as well as to compare different energy storage technology options. The goal of this report is to summarize energy storage capital costs that were obtained from industry pricing surveys. The methodology breaks down the cost of an energy storage system into the following categories: the storage module; the balance of system; the power conversion system; the energy management system; and the engineering, procurement, and construction costs. Pricing data is presented for the following technologies: pumped hydro storage; compressed air energy storage; sodium battery storage; zinc battery storage; long duration flywheels; short duration flywheels; vanadium flow batteries; zinc bromide flow batteries; iron flow batteries; nickel batteries; lithium ion energy batteries; lithium ion power batteries; lead acid batteries; and advanced lead carbon batteries.

25 ENERGY STORAGE↗