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At least 847 records · Page 47

Electronic Structure, Lattice Dynamics, and Superconducting Properties of Mercury-Alkaline Earth Metal Compounds: a First-Principles Study

The electronic structure, lattice dynamics, and superconducting properties of SrHg and BaHg intermetallic compounds are investigated using plane wave pseudo-potential and linear response methods based on density functional theory. The ground state properties such as lattice parameters are in good agreement with previously reported results. The positive phonon frequencies reveal the stability of both compounds in B{sub 2} (CsCl-type) structure. The metallic nature of SrHg and BaHg is confirmed by the electronic band structure as well as phonon dispersion curves. The superconducting behavior described in terms of Eliashberg spectral function (α{sup 2}F(ω)) and electron-phonon coupling constant (λ). The calculated values of superconducting transition temperatures (T{sub c}) show good agreement with available experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Crystal mechanics-based thermo-elastic constitutive modeling of orthorhombic uranium using generalized spherical harmonics and first-order bounding theories

In earlier works, a mathematical procedure for invertible microstructure-property linkages was developed using computationally efficient spectral methods for polycrystalline cubic and hexagonal metals. This paper formulates such invertible microstructure–property linkages for orthorhombic polycrystalline metals relying on the generalized spherical harmonics (GSH) spectral basis. The procedure is used to compute property closures of orthorhombic polycrystals. The closures represent the complete set of theoretically possible combinations of effective properties for a selected material. The procedure relies on the first-order bounding theories and considers orientation distribution functions (ODFs) as the main microstructural descriptor influencing homogenized properties. Numerous examples of these closures involving second-rank thermal expansion and fourth-rank elastic stiffness tensorial properties over a broad range of temperatures are presented for α-uranium (α-U). In doing so, certain key properties of these closures are exploited to facilitate their computation with drastically reduced computational effort. Along with the recently developed GSH-based interpolation procedure for ODFs from coarsely spaced experimental measurement grids to finely spaced finite element mesh resolution grids presented in Barrett et al., the developed computationally efficient ODF-effective property linkages are used to establish a crystal mechanics-based simulation framework coupled with the finite element method (FEM). The ODF dependent thermal expansion and elastic stiffness tensors are efficiently calculated at every integration point and used by the FEM to predict the overall distortion of a hemispherical part made of α-U during heating. In conclusion, it is shown that the developed framework can be used to simulate microstructurally heterogeneous components under thermo-mechanical loadings in a computationally efficient manner.

36 MATERIALS SCIENCE↗

First-principles study of electronic properties of FeSe{sub 1-x}S{sub x} alloys

We have studied the electronic and superconducting properties of FeSe{sub 1-x}S{sub x} (x = 0.0, 0.04) alloys by first-principles calculations using the Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). The electronic structure calculations show the ground states of S-doped FeSe to be nonmagnetic. We present the results of our unpolarized calculations for these alloys in terms of density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe and FeSe{sub 0.96}S{sub 0.04} alloys. We find that the substitution of S at Se site into FeSe exhibit the subtle changes in the electronic structure with respect to the parent FeSe. We have also estimated bare Sommerfeld constant (γ{sub b}), electron-phonon coupling constant (λ) and the superconducting transition temperature (T{sub c}) for these alloys, which were found to be in good agreement with experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Fast nonadiabatic dynamics of many-body quantum systems

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of applicability. However, there remain many problems that are intractable for existing methods. In particular, many approaches face a huge computational barrier when modeling large numbers of coupled electrons and ions at finite temperature. Here, we address this shortfall with a new approach to modeling many-body quantum systems. On the basis of the Bohmian trajectory formalism, our new method treats the full particle dynamics with a considerable increase in computational speed. As a result, we are able to perform large-scale simulations of coupled electron-ion systems without using the adiabatic Born-Oppenheimer approximation.

Science & Technology - Other Topics↗

The Fluctuation Formation of Phase Solitons in Superconducting Two-Band Bridges

Abstract—Based on the Ginzburg–Landau theory, the dependence of the threshold energy δF{sub thr} of formation of a phase slip center from the current for a superconducting two-band bridge has been calculated. It has been found that, in the case of sufficiently long bridges and a weak interband Josephson coupling, there is a range of currents at which fluctuation transition from the state of the zero interband phase difference to the states with a phase soliton is possible, which manifests itself in a considerable decrease in the threshold energy δF{sub thr}, and a fluctuation change in the number of phase solitons in the bridge. In the case of a strong interband coupling, no fluctuation formation of phase solitons occurs and the dependence δF{sub thr}(I) tends to the expression obtained earlier by Langer and Ambegaokar for a single-band superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Simulation scaling studies of reactor core two-phase flow using direct numerical simulation

Tremendous growth in supercomputing power in recent years has resulted in the emergence of high-resolution flow analysis methods as an advanced research tool to evaluate single and two-phase flow behavior. In particular, unstructured mesh-based methods have been applied to analyze flows in complex reactor core geometries, including those of light water reactors (LWR). The finite-element based code, PHASTA, is utilized to perform large-scale simulations of two-phase bubbly flows in LWR geometries. Given the large computational cost of direct numerical simulation (DNS) coupled with interface tracking methods (ITM), typical domains encompass a portion of a single subchannel. In the presented research, the state-of-the-art analysis of turbulent two-phase flows in complex LWR subchannel geometries are demonstrated at both prototypical reactor parameters as well as scaled low pressure conditions. Three different cases are studied, a high-pressure simulation in prototypical reactor subchannel geometry, a low-pressure case in prototypical geometry and a final low-pressure case in a geometry scaled up to conserve the ratio between the bubble size and the domain pitch. Utilizing advanced statistical processing tools, these simulation conditions are compared to shed light on the relevancy of two-phase flow characteristics given the significant differences between LWR and low-pressure conditions. These findings can lead to the generation of useful guiding principles when researchers need to scale the two-phase flow behavior captured at low pressure and temperature conditions to those at reactor operating conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

E3SMv1 simulation output from sensitivity study on aerosol process coupling

This dataset contains annual mean and 6-hourly output data from a set of E3SMv1 simulations that demonstrates the impact of numerical process coupling on the simulated dust life cycle. The simulations are documented and analyzed in the attached manuscript (pdf file). Publishing the manuscript in a peer-reviewed journal will require making the model output publicly available. We plan to use DataHub for that. The data files to be uploaded are currently saved on Compy under /compyfs/wanh895/scidac_share/cflx_2023/

Wan, Hui↗

Pronghorn

Pronghorn is designed as a multi-dimensional coarse-mesh conjugate heat transfer simulator (tightly coupled fluid and solid phase heat transfer) for nuclear reactor core applications. Pronghorn’s design philosophy of is that: 1. The tool will be agnostic of reactor concept, including VHTRs, SFRs, FHRs, and LWRs. 2. Must be higher fidelity than traditional nuclear systems/safety analysis (0D-1D). 3. Avoid lower-length scale phenomena, such as boundary layer theory, i.e., rely on closure relations. 4. Apply mixture theory (homogenization) wherever possible. 5. Conserve mass and energy (solve all physics on single mesh). 6. Must be easily coupled to both MOOSE-based and external physics applications. 7. Does not require a super computer. Thus, Pronghorn’s algorithmic philosophy is to resolve large scale flow features and model lower-length scale phenomena, such as boundary layers. The coarse mesh approach for lower-length scale modeling is to develop a multi-component multi-phase homogenization of solid and liquid phases into a mixture formulation inside a finite element. For example, a pebble bed core is represented as a two-phase mixture of coolant and fuel pebbles, where the fuel phase is stationary. Thus, the solid phase exerts a drag force on the fluid phase, composed of form and viscous drag, and both phases exchange internal energy through conduction and convective heat transfer. For Pronghorn, the volume fraction of fluid can vary in space, but not in time. Pronghorn has been validated against the VHTR PBMR400 benchmark problems, used for rod ejection simulations have been conducted for thermal-fluids/neutronics for both pebble-bed and prismatic gas-cooled reactors and simple thermal-neutronics coupled LWR benchmark problems. Pronghorn flow models cover a wide range of transient and steady flow conditions, including, porous fluid flow, compressible flow, and nearly incompressible, thermally expansive flow. The physics can be solved in three-dimensional Cartesian coordinates and two-dimensional cylindrical (r-z) coordinates.

Martineau, RichardC.↗

Implementing a Stochastic Soot Model in a 3D Domain

In this document a highly detailed stochastic soot model limited to 0D simulations is coupled to 3D domains through the use of a Lagrangian parcel-Eulerian fluid method. Although both the stochastic soot model used and the Lagrangian parcel-Eulerian fluid method have long histories of development, their use, as described in this document, is novel and useful. Previous works significant to the model's development include documents from both the stochastic and simpler soot model genre and the fuel, aerosol, and other particle tracking and Lagrangian parcel-Eulerian fluid genres. Developing the theory behind the model is crucial to its implementation because of the unconventional Lagrangian parcel-Eulerian fluid representation. In fact, the Lagrangian parcel-Eulerian fluid coupling is only a means of simplifying the much more difficult theoretical model. Despite the accompanying assumptions, the complete model is validated from the bottom up and then again in a holistic fashion with promising results. Then the model is used in multiple case studies, showcasing capabilities not had by other models. The optical properties of soot generated in a Spray A simulation are calculated to find measured results are likely overpredicting the mass of soot along the central axis via KL extinction measurements. A thermophoresis submodel that calculates force based on the soot particles' shape is installed to find it has a high influence on the path of the heaviest soot particles. Investigations into the HACA mechanism for soot growth and the effect of syngas on soot in 3D domains are performed with much more detail than has been available before.

Strickland, Tyler↗

Three-dimensional modeling of outcrop-to-outcrop hydrothermal circulation on the eastern flank of the Juan de Fuca Ridge

We present three-dimensional simulations of coupled fluid and heat transport in the ocean crust, to explore patterns and controls on ridge-flank hydrothermal circulation on the eastern flank of the Juan de Fuca Ridge. Field studies have shown that there is large-scale fluid flow in the volcanic ocean crust in this region, including local convection and circulation between two basement outcrops separated by ~50 km. New simulations include an assessment of crustal permeability and aquifer thickness, outcrop permeability, the potential influence of multiple discharging outcrops, and a comparison between two-dimensional (profile) and three-dimensional representations of the natural system. Field observations that help to constrain new simulations include a modest range of flow rates between recharging and discharging outcrops, secondary convection adjacent to the recharging outcrop, crustal permeability determinations made in boreholes, and the lack of a regional seafloor heat flux anomaly as a consequence of advective heat loss from the crust. Three-dimensional simulations are most consistent with field observations when models use a crustal permeability of 3 ×10 -13 to 2 × 10 -12 m 2 , and the crustal aquifer is ≤300 m thick, values consistent with borehole observations. Here, we find fluid flow rates and crustal cooling efficiencies that are an order of magnitude greater in three-dimensional simulations than in two-dimensional simulations using equivalent properties. Lastly, simulations including discharge from an additional outcrop can also replicate field observations but tend to increase the overall rate of recharge and reduce the flow rate at the primary discharge site.

58 GEOSCIENCES↗

Investigation of rotating mode behavior in BWR out-of-phase limit cycle oscillations – Part 2: TRACE/PARCS model and physical explanation

Previous neutronic/thermal-hydraulic (TH) coupled numerical simulations using full-core TRACE/PARCS and SIMULATE-3K boiling water reactor (BWR) models have shown evidence of a specific “rotating mode” behavior (steady rotation of the symmetry line, i.e. constant phase shift of approximately 90° between the first two azimuthal modes) in BWR out-of-phase limit cycle oscillations, regardless of initial conditions and even if the first two azimuthal modes have different natural frequencies. This suggests a nonlinear coupling between these modes; otherwise, the phase shift between these modes would change at a constant rate during the limit cycle. The previous paper (“Part 1”) presented a series of results to examine this rotating behavior with a reduced-order model. The goal of the present study is to provide additional analyses of the predicted rotating mode behavior using higher-fidelity numerical modeling, as well as a physical explanation for why this mode is favored over side-to-side or other oscillatory behaviors from a TH perspective. Results are presented using TRACE and TRACE/PARCS for a small number of parallel channels, which confirmed that the conclusions developed from the reduced-order model remain applicable when applying a full two-fluid, six-equation, finite-volume modeling approach. From these results, a physical explanation has been put forth to explain why the rotating symmetry line behavior is preferred from a TH standpoint, demonstrating that predominantly out-of-phase unstable systems are most unstable when the variation in the total inlet flow rate is minimized (which minimizes the effective single-phase to two-phase pressure drop ratio) and that the rotating mode is the most successful in minimizing this total flow rate variation as compared with the side-to-side case or any other oscillation pattern. The conclusion is that the rotating mode will be favored for any out-of-phase unstable system of parallel channels with no neutronic feedback or relatively weak neutronic feedback. Here, previous analyses have indicated that systems with sufficiently strong neutronic coupling may favor the side-to-side oscillation mode over the rotating mode; this topic is left as a subject of future investigation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SHARP Multiphysics Tutorials

SHARP, developed under the NEAMS Reactor Product Line, is an advanced modeling and simulation toolkit for the analysis of advanced nuclear reactors. SHARP is comprised of three physics modules currently including neutronics, thermal hydraulics, and structural mechanics. SHARP empowers designers to produce accurate results for modeling physical phenomena that have been identified as important for nuclear reactor analysis. SHARP can use existing physics codes and take advantage of existing infrastructure capabilities in the MOAB framework and the coupling driver/solver library, the Coupled Physics Environment (CouPE), which utilizes the widely used, scalable PETSc library. This report aims at identifying the coupled-physics simulation capability of SHARP by introducing the demonstration example called sahex in advance of the SHARP release expected by Mar 2016. sahex consists of 6 fuel pins with cladding, 1 control rod, sodium coolant and an outer duct wall that encloses all the other components. This example is carefully chosen to demonstrate the proof of concept for solving more complex demonstration examples such as EBR II assembly and ABTR full core. The workflow of preparing the input files, running the case and analyzing the results is demonstrated in this report. Moreover, an extension of the sahex model called sahex_core, which adds six homogenized neighboring assemblies to the full heterogeneous sahex model, is presented to test homogenization capabilities in both Nek5000 and PROTEUS. Some primary information on the configuration and build aspects for the SHARP toolkit, which includes capability to auto-download dependencies and configure/install with optimal flags in an architecture-aware fashion, is also covered by this report. A step-by-step instruction is provided to help users to create their cases. Details on these processes will be provided in the SHARP user manual that will accompany the first release.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

In‐Operando Spatiotemporal Imaging of Coupled Film‐Substrate Elastodynamics During an Insulator‐to‐Metal Transition

Abstract The drive toward non‐von Neumann device architectures has led to an intense focus on insulator‐to‐metal (IMT) and the converse metal‐to‐insulator (MIT) transitions. Studies of electric field‐driven IMT in the prototypical VO 2 thin‐film channel devices are largely focused on the electrical and elastic responses of the films, but the response of the corresponding TiO 2 substrate is often overlooked, since it is nominally expected to be electrically passive and elastically rigid. Here, in‐operando spatiotemporal imaging of the coupled elastodynamics using X‐ray diffraction microscopy of a VO 2 film channel device on TiO 2 substrate reveals two new surprises. First, the film channel bulges during the IMT, the opposite of the expected shrinking in the film undergoing IMT. Second, a microns thick proximal layer in the substrate also coherently bulges accompanying the IMT in the film, which is completely unexpected. Phase‐field simulations of coupled IMT, oxygen vacancy electronic dynamics, and electronic carrier diffusion incorporating thermal and strain effects suggest that the observed elastodynamics can be explained by the known naturally occurring oxygen vacancies that rapidly ionize (and deionize) in concert with the IMT (MIT). Fast electrical‐triggering of the IMT via ionizing defects and an active “IMT‐like” substrate layer are critical aspects to consider in device applications.

36 MATERIALS SCIENCE↗

Electromagnetically induced transparency with large delay-bandwidth product induced by magnetic resonance near field coupling to electric resonance

In this paper, we numerically and experimentally demonstrate electromagnetically induced transparency (EIT)-like spectral response with magnetic resonance near field coupling to electric resonance. Six split-ring resonators and a cut wire are chosen as the bright and dark resonator, respectively. An EIT-like transmission peak located between two dips can be observed with incident magnetic field excitation. A large delay bandwidth product (0.39) is obtained, which has potential application in quantum optics and communications. The experimental results are in good agreement with simulated results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dakota-MCNP Coupling for Uncertainty Analysis using Polynomial Chaos Expansions

Uncertainty quantification (UQ) seeks to characterize the total uncertainty in a system's response given the cumulative effect of uncertainties found in the physical input parameters. UQ is closely related to, and is often followed by, sensitivity analysis (SA). SA seeks to characterize the contribution individual uncertain parameters have on the total uncertainty in the system. UQ and SA are important, because it is often difficult to establish confidence levels in numerical predictions. This arises due to the differences between noumenal reality and computer modeled simulations. Often, these are due either to a lack of knowledge about the problem being analyzed (epistemic uncertainty), or impracticality associated with modeling and simulating a physical phenomenon sufficiently accurately. It is the primary goal of UQ and SA to first quantify the difference between reality and simulation, and second to determine the significance this difference has on relevant physical responses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Mining data in a dynamic PRA framework

Computational (also known as Dynamic) Probabilistic Risk Assessment (PRA) methods employs system simulation codes coupled with stochastic analysis tools in order to determine probabilities of certain outcomes such as system failure. In contrast to classical PRA methods (i.e., Event-Tree and Fault-Tree) in which timing and sequencing of events is set by the analyst, accident progression is dictated by the system control logic and its interaction with system temporal evolution. Due to the nature of the problem, Simulation-Based PRA methods require large amount of computationally expensive simulation runs. In addition, these methods usually generate a large number of simulation runs (database storage may be on the order of gigabytes or higher). In this paper we investigate and apply several methods and algorithms to analyze these large amounts of time-dependent data. Furthermore, the scope of this article is to present a broad overview of methods and algorithms that can be used to improve data quality and to analyze and extract information from large data sets containing time dependent data. In this context, “extracting information” means constructing input-output correlations, finding commonalities, and identifying outliers.

97 MATHEMATICS AND COMPUTING↗

X-ray beam compression by tapered waveguides

We have fabricated linear tapered waveguide channels filled with air and imbedded in silicon for the hard x-ray regime, using a processing scheme involving e-beam lithography, reactive ion etching, and wafer bonding. Beam compression in such channels is demonstrated by coupling a pre-focused undulator beam into the channels, and recording the exit flux and far-field diffraction patterns. We achieved a compressed beam with a spot size of 16.48 nm (horizontal) × 14.6 nm (vertical) near the waveguide exit plane, as determined from the reconstructed near-field distribution, at an exit flux which is eight times higher than that of an equivalent straight channel. Simulations indicate that this gain could reach three to four orders of magnitude for longer channels with tapering in two directions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Simulation of Fast-Rise Transients in a Large-Power Transformer Winding

A high-altitude electromagnetic pulse (HEMP) may pose a significant threat to the electrical power grid. In this context, the present study considers here the potential impact of the HEMP early-time component (E1) on the winding of a typical transmission power line transformer. A time-domain, fully electromagnetic, three-dimensional, finite-element model was used to simulate the propagation of an E1-induced voltage surge into the transformer winding. The analysis is focused on the first few turns of the winding, the ones that are impacted by the largest electric field resulting from the applied pulse. The model follows the transient dynamics, while the pulse is traveling along the conductor, and the electric field is established across the insulation gaps through capacitive coupling. The simulations also considered the effect of an electrically floating, “shield” winding conductor. This is used as a countermeasure to improve the voltage uniformity across the winding during fast-rise transients. In this case, the propagation of the E1-induced pulse is compared with that from a slower rising, lightning standard waveform. The simulation results show that the presence of the shield conductor can effectively reduce the peak electric field between winding turns, in the presence of either E1 or lightning waveforms.

24 POWER TRANSMISSION AND DISTRIBUTION↗