Work function reduction by BaO: Growth of crystalline barium oxide on Ag(001) and Ag(111) surfaces
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Droubay, T. C. (ORCID:0000000288210322)↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films
The influence of crystal orientations on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films has been investigated using an expanded nonlinear thermodynamic theory. The calculations reveal that crystal orientation has significant influence on the phase stability and phase transitions in the misfit strain-temperature phase diagrams. In particular, the (110) orientation leads to a lower symmetry and more complicated phase transition than the (111) orientation in BaTiO{sub 3} films. The increase of compressive strain will dramatically enhance the Curie temperature T{sub C} of (110)-oriented BaTiO{sub 3} films, which matches well with previous experimental data. The polarization components experience a great change across the boundaries of different phases at room temperature in both (110)- and (111)-oriented films, which leads to the huge dielectric and piezoelectric responses. A good agreement is found between the present thermodynamics calculation and previous first-principles calculations. Our work provides an insight into how to use crystal orientation, epitaxial strain and temperature to tune the structure and properties of ferroelectrics.
36 MATERIALS SCIENCE↗
Deep learning-based predictive models for laser direct drive at the Omega Laser Facility
The rich and complex physics of inertial confinement fusion provides a unique and challenging space for high-fidelity first-principles modeling. Consequently, simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this article, we present two deep-learning-based predictive models intended to address these difficulties. The first model (TL DNN) acts as a fast emulator of simulations as well as experiments at the Omega Laser Facility. This model is trained on a simulation database and subsequently calibrated on experimental data using transfer learning. To facilitate the development of this model, an autoencoder is developed to reduce the dimensionality of the input space by compressing the laser pulse input. The model predicts key experimental scalar observables of Omega experiments with high accuracy and minimal computational cost. This deep neural net enables rapid exploration of a high-dimensional input parameter space for an optimal implosion design. The second model (DNN SM+) aims to extend the statistical modeling work of Lees et al. [Phys. Rev. Lett. 127, 105001 (2021)], by increasing the complexity of the model space and allowing for coupling between degradation terms. Since the model capacity of DNN SM+ is higher than the model of Lees et al., DNN SM+ can potentially provide an improvement in predictive capability, and we use this model to provide insight into complicated degradation dependencies.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Systematic Measurements and Analyses for Lead Void Reactivity Worth in a Plutonium Core and Two Uranium Cores with Different Enrichments
To validate lead (Pb) nuclear cross sections, a series of integral experiments to measure lead void reactivity worth was conducted systematically in three fast neutron spectra with different fuel compositions on the Comet critical assembly of the National Criticality Experiments Research Center. Previous experiments in high-enriched uranium (HEU)/Pb and low-enriched uranium (LEU)/Pb systems had been performed in 2016 and 2017, respectively. A follow-on experiment in a plutonium (Pu)/Pb system has been completed. The Pu/Pb system was constructed using lead plates and weapons-grade Pu plates that had been used in the Zero Power Physics Reactor (ZPPR) of Argonne National Laboratory until the 1990s. Furthermore, the HEU/Pb system was reexamined on the Comet critical assembly with a newly installed device that can measure the compression of the stack, improving reproducibility. Using the lead void reactivity worth measured in these three cores with different fuel compositions, the latest nuclear data libraries, JENDL-4.0 and ENDF/B-VIII.0, were tested with the Monte Carlo calculation code MCNP® version 6.1. As a result, the calculations by ENDF/B-VIII.0 were confirmed to agree with lead void reactivity worth measured in all the cores. It was furthermore found that the calculations by JENDL-4.0 overestimate by more than 20% for the Pu/Pb core while being in good agreement for the HEU/Pb and LEU/Pb cores.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Bonding, elastic and vibrational properties in low and high pressure synthesized diamond-like BCx phases
Recent studies demonstrate that low pressure chemical vapor deposition at 950 K leads to the synthesis of diamond-like boron carbides with high concentrations of boron (0.66 < x < 4) in which the sp 2 fraction depends on the boron concentration [1]. This indicates that the graphitic BC3 (g-BC3) phases obtained by chemical vapor deposition materials are mixtures of diamond-like and graphitic BCx phases. This finding allows us to revise the interpretation of the x-ray diffraction (XRD) patterns of the g-BC3 phases discussed previously [2, 3]. To support the new interpretation, we conducted a laser heating experiment of the g-BC3 phase. We found that after laser heating at 1100 K and 25 GPa in a diamond anvil cell (DAC) almost all graphitic layers of the g-BC3 transform into a cubic structure. The XRD pattern of the cubic BC3 phase (c-BC3) can be indexed with a cubic unit cell a = 3.619 (0.165) Å. Measurements of the equation of state of the g-BC3 phase demonstrated that boron atoms were incorporated into the graphitic B-C network. The linear compressibility along the c axis can be characterized by the value of the linear modulus Bc = 29.2 ± 1.8 GPa. Linear fitting of the experimental data for the a/a o parameter as a function of pressure gives us the value of the linear elastic modulus along the a axes: Ba = 800 ± 75 GPa.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Fast increased fidelity samplers for approximate Bayesian Gaussian process regression
Gaussian processes (GPs) are common components in Bayesian non-parametric models having a rich methodological literature and strong theoretical grounding. The use of exact GPs in Bayesian models is limited to problems containing several thousand observations due to their prohibitive computational demands. We develop a posterior sampling algorithm using H-matrix approximations that scales at O(n log 2 n). We show that this approximation’s Kullback-Leibler divergence to the true posterior can be made arbitrarily small. Though multidimensional GPs could be used with our algorithm, d-dimensional surfaces are modeled as tensor products of univariate GPs to minimize the cost of matrix construction and maximize computational efficiency. We illustrate the performance of this fast increased fidelity approximate GP, FIFA-GP, using both simulated and non-synthetic data sets
97 MATHEMATICS AND COMPUTING↗
Artificial Neural Network Models for Octane Number and Octane Sensitivity: A Quantitative Structure Property Relationship Approach to Fuel Design
Octane sensitivity (OS), defined as the research octane number (RON) minus the motor octane number (MON) of a fuel, has gained interest among researchers due to its effect on knocking conditions in internal combustion engines. Compounds with a high OS enable higher efficiencies, especially within advanced compression ignition engines. RON/MON must be experimentally tested to determine OS, requiring time, funding, and specialized equipment. Thus, predictive models trained with existing experimental data and molecular descriptors (via quantitative structure-property relationships (QSPRs)) would allow for the preemptive screening of compounds prior to performing these experiments. Here, the present work proposes two methods for predicting the OS of a given compound: using artificial neural networks (ANNs) trained with QSPR descriptors to predict RON and MON individually to compute OS (derived octane sensitivity (dOS)), and using ANNs trained with QSPR descriptors to directly predict OS. Twenty-five ANNs were trained for both RON and MON and their test sets achieved an overall 6.4% and 5.2% error, respectively. Twenty-five additional ANNs were trained for both dOS and OS; dOS calculations were found to have 15.3% error while predicting OS directly resulted in 9.9% error. A chemical analysis of the top QSPR descriptors for RON/MON and OS is conducted, highlighting desirable structural features for high-performing molecules and offering insight into the inner mathematical workings of ANNs; such chemical interpretations study the interconnections between structural features, descriptors, and fuel performance showing that connectivity, structural diversity, and atomic hybridization consistently drive fuel performance.
09 BIOMASS FUELS↗
Characterization of Microporous Insulation, Microsil
Microsil microporous insulation has been characterized by Lawrence Livermore National Laboratory for possible use in structural and thermal applications in the DPP-1 design. Qualitative test results have provided mechanical behavioral characteristics for DPP-1 design studies and focused on the material behavioral response to being crushed, cyclically loaded, and subjected to vibration for a confined material with an interference fit or a radial gap. Quantitative test results have provided data to support the DPP-1 FEA model analysis and verification and were used to determine mechanical property values for the material under a compression load. The test results are documented within this report.
36 MATERIALS SCIENCE↗
Time-dependent THMC properties and microstructural evolution of damaged rocks in excavation damage zone
Modeling coupled thermo-hydro-mechanical-chemical (THMC) processes in host rocks near high-level nuclear waste (HLW) repositories at various time scales is an extremely challenging task. The current study integrates experimental, theoretical, and numerical methods in assessing the evolution of excavation damage zone (EDZ) over time and its implication on the long-term migration of hazardous species. Argillite and rock salt and are the focus of this study. The first part of the report presents a novel time-dependent directional microcrack damage theory for generic brittle rocks. It features detailed statistical description of the microcracks within a damaged solid, permitting a direct upscaling of microscale processes such as crack growth kinetics, crack closure/opening, sliding friction to explain the macroscopic creep, nonlinear elasticity, shear dilation, and loading-unloading hysteresis. This provides a basic platform for describing the anisotropic mechanical and transport properties of damaged rocks during excavation and subsequent THMC loadings. The model is validated and numerically implemented to Finite Element (FE) package ABAQUS through the user-defined material (UMAT) interface and have demonstrated great potential in resolving the time-dependent and anisotropic evolution of damage in the EDZ. The second part of the report presents a multi-scale experimental effort in characterizing the thermal, hydraulic, and mechanical properties of Mancos shale and Avery Island salt. For the Mancos shale, triaxial compression tests are performed at different confining pressures and temperatures to probe its thermomechanical properties relevant to HLW repositories. The obtained stress-strain data are interpreted using the proposed directional damage theory. Post-test specimens are subjected to gas permeability tests to reveal the correlation between permeability and the degree of microcracking. At microscale, temperature-controlled nanoindentation tests are performed and found a linear correlation between fracture toughness and elastic modulus from 25°C to 300°C. For Avery Island salt, we have designed and manufactured a novel relative-humidity controlled uniaxial creep device. Long-term creep tests at low stresses (< 5 MPa) are performed at different levels of relative humidity (RH). Besides confirming the much higher creep rates as one would expect through extrapolating the high-stress creep data, the results reveal that the steady-state creep rate of rock salt is strongly dependent on the ambient RH, an aspect that is often neglected in the literature. Both behaviors can be attributed to the pressure-solution creep mechanism which dominates at low stress and high RH levels. The third part of the report explores a set of numerical strategies in modeling the THMC behavior of porous geomaterials. A fully implicit, monolithic FE solution that can flexibly interface with different material models and coupling mechanisms for THMC problems is developed and verified through the ABAQUS user-defined element (UEL) interface. The scheme is used to study the THM response of a hypothetical HLW storage site with reference to an existing in-situ heater test. Strategies for integrating the UEL and the microcrack UMAT are suggested. Another numerical endeavor of this study is to implement a higher-order asymptotic homogenization method to account for the heterogeneous porous structures. The same method is then extended to perform microstructure-informed thermo-mechanical modeling of generalized continua. The above outcomes of this project provide a strong thrust towards enhancing the fundamental understanding and modeling capability of the long-term evolution of host rocks in EDZ, thus helping achieve the design goal of 1-million-year isolation of high-level nuclear wastes.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Validation of Calibrated k–ε Model Parameters for Jet-in-Crossflow
Previous efforts determined a set of calibrated, optimal model parameter values for Reynolds-averaged Navier–Stokes (RANS) simulations of a compressible jet in crossflow (JIC) using a $k–ε$ turbulence model. These parameters were derived by comparing simulation results to particle image velocimetry (PIV) data of a complementary JIC experiment under a limited set of flow conditions. Here, a $k–ε$ model using both nominal and calibrated parameters is validated against PIV data acquired from a much wider variety of JIC cases, including a realistic flight vehicle. The results from the simulations using the calibrated model parameters showed considerable improvements over those using the nominal values, even for cases that were not used in the calibration procedure that defined the optimal parameters. This improvement is demonstrated using a number of quality metrics that test the spatial alignment of the jet core, the magnitudes of multiple flow variables, and the location and strengths of vortices in the counter-rotating vortex cores on the PIV planes. These results suggest that the calibrated parameters have applicability well outside the specific flow case used in defining them and that with the right model parameters, RANS solutions for the JIC can be improved significantly over those obtained from the nominal model.
42 ENGINEERING↗
The interaction of the Fermi bubbles with the Milky Way's hot gas halo
The Fermi bubbles are two lobes filled with non-thermal particles that emit gamma rays, extend ≈10 kpc vertically from the Galactic center, and formed from either nuclear star formation or accretion activity on Sgr A*. Simulations predict a range of shock strengths as the bubbles expand into the surrounding hot gas halo (T{sub halo}≈2×10{sup 6} K), but with significant uncertainties in the energetics, age, and thermal gas structure. The bubbles should contain thermal gas with temperatures between 10{sup 6} and 10{sup 8} K, with potential X-ray signatures. In this work, we constrain the bubbles’ thermal gas structure by modeling O vii and O viii emission line strengths from archival XMM-Newton and Suzaku data. Our emission model includes a hot thermal volume-filled bubble component cospatial with the gamma-ray region, and a shell of compressed material. We find that a bubble/shell model with n≈1×10{sup −3} cm{sup −3} and with log(T) ≈ 6.60–6.70 is consistent with the observed line intensities. In the framework of a continuous Galactic outflow, we infer a bubble expansion rate, age, and energy injection rate of 490{sub −77}{sup +230} km s{sup −1}, 4.3{sub −1.4}{sup +0.8} Myr, and 2.3{sub −0.9}{sup +5.1}×10{sup 42} erg s{sup −1}. These estimates are consistent with the bubbles forming from a Sgr A* accretion event rather than from nuclear star formation.
79 ASTRONOMY AND ASTROPHYSICS↗
The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations
Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C{sub 4}H{sub 4}N{sub 6}O{sub 5} Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derived EOS.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Terahertz lasers based on intracentre transitions of group V donors in uniaxially deformed silicon
This paper presents a brief overview of available experimental data on the characteristics of stimulated terahertz emission (4.9 – 6.4 THz) from optically excited neutral group V donors (phosphorus, antimony, arsenic and bismuth) in crystalline silicon subjected to uniaxially compressive strain along the [100] axis. Strain is shown to have a significant effect on the characteristics in question. Optimal strain depends on the dopant and may reduce the threshold pump intensity and improve lasing efficiency. We discuss possible mechanisms behind this effect and estimate the limiting output emission parameters. (terahertz radiation)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Structure of a Deformed Inhomogeneous Material on the Data of Acoustic Emission and X-Ray Computer Microtomography
Accumulation of defects at various stages of the deformation of a structurally inhomogeneous material (granite) has been studied using two nondestructive methods: acoustic emission (AE) and X-ray computer microtomorgaphy (CT). The quasi-static testing of cylindrical samples of a Westerly granite was carried out under uniaxial compression. The control of the defect formation was realized using the real-time monitoring of acoustic emission. For each sample under study, several steps of the loading and tomographic imaging have been performed. We have found that an exponential or power-law function of the energy distribution of the AE signals makes it possible to select a sample region, in which the system of defects has transited into a self-organized criticality state and large cracks have been formed. This result coincides with the data of the X-ray tomography Computer Microtomography.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Pressure-induced collapsed-tetragonal phase in SrCo2As2
We present high-energy x-ray diffraction data under applied pressures up to p = 29 GPa, neutron diffraction measurements up to p = 1.1GPa, and electrical resistance measurements up to p = 5.9GPa, on SrCo2As2. Our x-ray diffraction data demonstrate that there is a first-order transition between the tetragonal (T) and collapsed-tetragonal (cT) phases, with an onset above approximately 6 GPa at T = 7K. The pressure for the onset of the cT phase and the range of coexistence between the T and cT phases appears to be nearly temperature independent. The compressibility along the a axis is the same for the T and cT phases, whereas, along the c axis, the cT phase is significantly stiffer, which may be due to the formation of an As-As bond in the cT phase. Our resistivity measurements found no evidence of superconductivity in SrCo2As2 for p 5.9 GPa and T 1.8 K. The resistivity data also show signatures consistent with a pressure-induced phase transition for p 5.5 GPa. Single-crystal neutron diffraction measurements performed up to 1.1 GPa in the T phase found no evidence of stripe-type or A-type antiferromagnetic ordering down to 10 K. Spin-polarized total-energy calculations demonstrate that the cT phase is the stable phase at high pressure with a c a ratio of 2.54. Furthermore, these calculations indicate that the cT phase of SrCo2As2 should manifest either A-type antiferromagnetic or ferromagnetic order.
Jayasekara, W. T.↗
Effects of Critical Compression Ratio on Rating Gasoline Knock Propensity
It is common practice in the automotive industry to explore the knock limits of fuels on an engine by a comparison of the knock limited spark advance (KLSA) at threshold knock intensity. However, the knock propensity of gasolines can be rated by changing one of three metrics on a variable compression ratio Cooperative Fuels Research (CFR) octane rating engine while holding the other two variables constant: knock intensity, spark timing, and critical compression ratio. The operational differences between the standard research octane number (RON) rating and modern engine operation have been explored in three parts. The first part focused on the effects of lambda and knock characterization. The second part studied the effects of spark timing. This third part explores the knock ratings of several gasolines by comparing the critical compression ratios at constant combustion phasing and knock intensity. The threshold knock intensity was based on the standard octane rating D1 pickup or by maximum amplitude of pressure oscillations (MAPO) measured by a piezoelectric cylinder pressure transducer. Several Fuels for Advanced Combustion Engines (FACE) gasolines, primary reference fuels (PRFs), and toluene standardization fuels (TSFs) were tested on a CFR octane rating engine with advanced data acquisition equipment and a piezoelectric cylinder pressure transducer. These tests deviated from the ASTM D2699 standard octane rating procedure. For each test fuel, the CFR engine was operated at stoichiometry at a constant combustion phasing (CA50) and the compression ratio was modified until a threshold knock intensity was realized. It was found that the chemical composition of the fuels affected the relationship of critical compression ratios between the D1 knockmeter and piezoelectric pressure transducer knock intensity thresholds, as well as the measured combustion maximum pressure rise rate and spark timing setting for constant CA50. For highly aromatic fuels tested at a constant MAPO knock intensity threshold, it was found that the maximum pressure rise rate was two to three times higher than that of highly paraffinic fuels with similar RON and the spark advance was several crank angle degrees less for constant combustion phasing.
Kolodziej, Christopher P↗
An analytic and complete equation of state for condensed phase materials
Analytic equations of state (EOS) are intended to reproduce theoretical and experimental data in a single phase portion of the thermodynamic space. We devise a complete and thermodynamically consistent model with four distinct features: (1) a reference isotherm that remains thermodynamically stable, (2) a flexible specific heat model based on a fourth-order rational polynomial, (3) a Grüneisen parameter that depends on specific volume and temperature, and (4) pressure and internal energy functions that can be inverted analytically in temperature. The model aims to improve the accuracy of existing equations of state while remaining computationally efficient. To demonstrate its features, we include calibrations for single-crystal pentaerythritol tetranitrate (PETN), liquid nitromethane (NM), and hexagonal close-packed beryllium (Be) metal. The parameter optimization uses the specific heat capacity, Grüneisen parameter, and static compression curves obtained from density functional theory for the crystalline solids and molecular dynamics simulations for liquid NM. We also present a velocity autocorrelation function that yields accurate phonon densities of states for the EOS calibration from the molecular dynamics trajectories. Each of the three calibrations is constrained to enforce the ambient state from experimental measurements and validated against experimental Hugoniot data from multiple sources. We also include one-dimensional hydrodynamic simulations of the isentropic compression experiments for beryllium conducted at the Z facility.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
SMALL-SCALE PRESSURE-BALANCED STRUCTURES DRIVEN BY MIRROR-MODE WAVES IN THE SOLAR WIND
Recently, small-scale pressure-balanced structures (PBSs) have been studied with regard to their dependence on the direction of the local mean magnetic field B{sub 0} . The present work continues these studies by investigating the compressive wave mode forming small PBSs, here for B{sub 0} quasi-perpendicular to the x-axis of Geocentric Solar Ecliptic coordinates (GSE-x). All the data used were measured by WIND in the quiet solar wind. From the distribution of PBSs on the plane determined by the temporal scale and angle θ{sub xB} between the GSE-x and B{sub 0} , we notice that at θ{sub xB} = 115° the PBSs appear at temporal scales ranging from 700 s to 60 s. In the corresponding temporal segment, the correlations between the plasma thermal pressure P{sub th} and the magnetic pressure P{sub B}, as well as that between the proton density N{sub p} and the magnetic field strength B, are investigated. In addition, we use the proton velocity distribution functions to calculate the proton temperatures T and T{sub ∥}. Minimum Variance Analysis is applied to find the magnetic field minimum variance vector B{sub N} . We also study the time variation of the cross-helicity σ{sub c} and the compressibility C{sub p} and compare these with values from numerical predictions for the mirror mode. In this way, we finally identify a short segment that has T > T{sub ∥}, proton β ≅ 1, both pairs of P{sub th}-P{sub B} and N{sub p}-B showing anti-correlation, and σ{sub c} ≈ 0 with C{sub p} > 0. Although the examination of σ{sub c} and C{sub p} is not conclusive, it provides helpful additional information for the wave mode identification. Additionally, B{sub N} is found to be highly oblique to B{sub 0} . Thus, this work suggests that a candidate mechanism for forming small-scale PBSs in the quiet solar wind is due to mirror-mode waves.
79 ASTRONOMY AND ASTROPHYSICS↗