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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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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Numerical Simulation of Phase Transitions in Type-II Annular Superconductor Using Time-dependent Ginzburg-Landau Equations

Time-dependent Ginzburg-Landau equations were solved by finite element method in two-dimensional space for order parameter and energy components of the annular superconducting sample in steady magnetic fields. Vortices preferred to penetrate from the inner surface of the annulus due to lesser energy required at the concave surface. A transition magnetic field strength was observed in spatial averages of carrier concentration and energy components, showing small bumps and abrupt variations, indicating phase transition from a non-vortex to vortex state. These effects were observed to repeat with every subsequent entry of a set of vortices into the sample; transition magnetic field strength was found to depend inversely on the annular width of the sample. The present work gives a better understanding of energy variations during phase transition from non-vortex to vortex state and predicts that vortex state can be avoided by tuning the wire thickness in practical applications, e.g., superconducting electromagnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Multi-scale simulation of reaction, transport and deactivation in a SBA-16 supported catalyst for the conversion of ethanol to butadiene

Effective design of heterogeneous catalytic systems requires careful coordination of physiochemical phenomena that span orders or magnitude in length and time scales. Multiscale modelling and simulation tools can provide useful insight for understanding and improving the performance of such systems. Mesoporous silica catalyst support materials present a versatile platform wherein support attributes may be tuned to control transport phenomena throughout the system. In this study we develop an integrated multiscale modelling approach for the conversion of ethanol to butadiene over a SBA-16 mesoporous silica supported catalyst. We use molecular dynamics simulations to calculate domain specific diffusivities of reactants and products in the various domains of SBA-16's nanostructure. This is used to calculate a resultant effective diffusivity through its microstructure using finite element method (FEM) models of the tessellated unit cell. The resultant intraparticle effective diffusivity enables the development of a reduced-order reactor level FEM model that is able to implicitly account for the SBA-16's transport effects without the explicit consideration of its detailed geometry. Experimental bench-scale conversion data for the ethanol to butadiene process over SBA-16 is used to extract intrinsic kinetic rate constants for a simplified reaction mechanism using this reduced order bench-scale reactor FEM model. The model is able to reproduce experimental trends in conversion and activity lifetimes. The impact of varying key support attributes such as pore-size and particle size on catalytic activity lifetimes is then explored. We demonstrate the utility of this multi-scale modelling strategy in guiding catalyst design for the development of rational strategies to improve the performance of heterogeneous supported catalytic systems.

09 BIOMASS FUELS↗
DOE OSTI2014

Revealing origin of quasi-one dimensional current transport in defect rich two dimensional materials

The presence of defects in graphene have for a long time been recognized as a bottleneck for its utilization in electronic and mechanical devices. We recently showed that micro four-point probes may be used to evaluate if a graphene film is truly 2D or if defects in proximity of the probe will lead to a non-uniform current flow characteristic of lower dimensionality. In this work, simulations based on a finite element method together with a Monte Carlo approach are used to establish the transition from 2D to quasi-1D current transport, when applying a micro four-point probe to measure on 2D conductors with an increasing amount of line-shaped defects. Clear 2D and 1D signatures are observed at low and high defect densities, respectively, and current density plots reveal the presence of current channels or branches in defect configurations yielding 1D current transport. A strong correlation is found between the density filling factor and the simulation yield, the fraction of cases with 1D transport and the mean sheet conductance. The upper transition limit is shown to agree with the percolation threshold for sticks. Finally, the conductance of a square sample evaluated with macroscopic edge contacts is compared to the micro four-point probe conductance measurements and we find that the micro four-point probe tends to measure a slightly higher conductance in samples containing defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Investigation on Microsegregation of IN718 Alloy During Additive Manufacturing via Integrated Phase-Field and Finite-Element Modeling

In this work, we apply a multi-scale model combining finite-element method (FEM) and phase-field model (PFM) to simulate the evolution of solidification microstructures at different locations within a molten pool of an additively manufactured IN718 alloy. Specifically, the FEM is used to calculate the shape of molten pool and the relative thermal gradient G at the macroscale. Then, the calculated thermal information is input into PFM for microstructure simulation. Finally, the morphology of solidification structures and formation of Laves phase at different sites are studied and compared. We found that the solidification site with a large angle between the temperature gradient and the preferred crystalline orientation could build up a high niobium (Nb) concentration in the liquid during solidification but has less possibility of forming continuous long chain morphology of Laves phase particles. This finding provides an understanding of the microstructure evolution inside the molten pool of IN718 alloy during solidification. Further, the finding indicates that the site with a large misorientation angle will have a good hot cracking resistance after solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Asynchronous distributed-memory task-parallel algorithm for compressible flows on unstructured 3D Eulerian grids

Here, we discuss the implementation of a finite element method, used to numerically solve the Euler equations of compressible flows, using an asynchronous runtime system (RTS). The algorithm is implemented for distributed-memory machines, using stationary unstructured 3D meshes, combining data-, and task-parallelism on top of the Charm++ RTS. Charm++’s execution model is asynchronous by default, allowing arbitrary overlap of computation and communication. Task-parallelism allows scheduling parts of an algorithm independently of, or dependent on, each other. Built-in automatic load balancing enables continuous redistribution of computational load by migration of work units based on real-time CPU load measurement. The RTS also features automatic checkpointing, fault tolerance, resilience against hardware failure, and supports power-, and energy-aware computation. We demonstrate scalability up to 25 x 10 9 cells at $\mathscr{O}$10 4 compute cores and the benefits of automatic load balancing for irregular workloads. The full source code with documentation is available at https://quinoacomputing.org.

42 ENGINEERING↗
DOE OSTI2016

Deformation of contact surfaces in a vacuum interrupter after high-current interruptions

In a high-current interruption, the contact surface in a vacuum interrupter might be severely damaged by constricted vacuum arcs causing a molten area on it. As a result, a protrusion will be initiated by a transient recovery voltage after current zero, enhancing the local electric field and making breakdowns occur easier. The objective of this paper is to simulate the deformation process on the molten area under a high electric field by adopting the finite element method. A time-dependent Electrohydrodynamic model was established, and the liquid-gas interface was tracked by the level-set method. From the results, the liquid metal can be deformed to a Taylor cone if the applied electric field is above a critical value. This value is correlated to the initial geometry of the liquid metal, which increases as the size of the liquid metal decreases. Moreover, the buildup time of a Taylor cone obeys the power law t = k × E{sup −3}, where E is the initial electric field and k is a coefficient related to the material property, indicating a temporal self-similar characteristic. In addition, the influence of temperature has little impact on the deformation but has great impact on electron emission. Finally, the possible reason to initiate a delayed breakdown is associated with the deformation. The breakdown does not occur immediately when the voltage is just applied upon the gap but is postponed to several milliseconds later when the tip is formed on the liquid metal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Electromagnetic and Rotational Characteristics of a Superconducting Flywheel Energy Storage System Utilizing a Radial-Type High-Temperature Superconducting Bearing

A 2 kW/28.5 kJ superconducting flywheel energy storage system (SFESS) with a radial-type high-temperature superconducting (HTS) bearing was set up to study the electromagnetic and rotational characteristics. The structure of the SFESS as well as the design of its main parts was reported. A mathematical model based on the finite element method (FEM) was established to research the electromagnetic characteristics of the HTS bearing during the levitation process, which show that a part of the magnetic flux penetrates into the edge of the HTS bulks and then goes back to the opposite pole of the permanent magnet rotor (PMR). The induced current mainly distributes in the edge of the HTS bulks, indicating that larger force acts on the edge part of the HTS bulks and probably causes them to crack. The free rotations of the rotor at different steady-state speeds of 2500–5000 rpm and its radial vibration were displayed. The induced voltage of the stator winding of the motor in this process was analyzed. The rotational characteristics are related to the vibration of the rotor. Below the resonant frequency, the vibration increases significantly with the speed. Enhancing the radial stiffness to limit the vibration amplitude of the rotor is an effective approach to improve the speed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene

Pristine single crystal graphene is the strongest known two-dimensional material, and its nonlinear anisotropic mechanical properties are well understood from the atomic length scale up to a continuum description. However, experiments indicate that grain boundaries in the polycrystalline form reduce the mechanical behavior of polycrystalline graphene. Herein, we perform atomistic-scale molecular dynamics simulations of the deformation and fracture of graphene grain boundaries and express the results as continuum cohesive zone models (CZMs) that embed notions of the grain boundary ultimate strength and fracture toughness. To facilitate energy balance, we employ a new methodology that simulates a quasi-static controlled crack propagation which renders the kinetic energy contribution to the total energy negligible. We verify good agreement between Griffith's critical energy release rate and the work of separation of the CZM, and we note that the energy of crack edges and fracture toughness differs by about 35%, which is attributed to the phenomenon of bond trapping. This justifies the implementation of the CZM within the context of the finite element method (FEM). To enhance computational efficiency in the FEM implementation, we discuss the use of scaled traction-separation laws (TSLs) for larger element sizes. As a final result, we have established that the failure characteristics of pristine graphene and high tilt angle bicrystals differ by less than 10%. This result suggests that one could use a unique or a few typical TSLs as a good approximation for the CZMs associated with the mechanical simulations of the polycrystalline graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Cracks and blisters formed close to a silicon wafer surface by He-H co-implantation at low energy

We have studied the effect of reducing the implantation energy towards low keV values on the areal density of He and H atoms stored within populations of blister cavities formed by co-implantation of the same fluence of He then H ions into Si(001) wafers and annealing. Using a variety of experimental techniques, we have measured blister heights and depth from the surface, diameter, areal density of the cracks from which they originate as functions of implantation energy and fluence. We show that there is a direct correlation between the diameters of the cracks and the heights of the associated blisters. This correlation only depends on the implantation energy, i.e., only on the depth at which the cracks are located. Using finite element method modeling, we infer the pressure inside the blister cavities from the elastic deformations they generate, i.e., from the height of the blisters. From this, we demonstrate that the gas pressure within a blister only depends on the diameter of the associated crack and not on its depth position and derive an analytical expression relating these parameters. Relating the pressure inside a blister to the respective concentrations of gas molecules it contains, we deduce the areal densities of He and H atoms contained within the populations of blisters. After low-energy implantations (8 keV He{sup +}, 3 keV H{sup +}), all the implanted He and H atoms contribute to the formation of the blisters. There is no measurable exo-diffusion of any of the implanted gases, in contrast to what was assumed at the state of the art to explain the failure of the Smart-Cut technology when using very low energy ion implantation for the fabrication of ultra-thin layers. Alternative explanations must be investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗
DOE OSTI2014

Plasmons in inhomogeneously doped neutral and charged graphene nanodisks

We study plasmons in graphene nanodisks including the effect of inhomogeneity in the distribution of the doping charge. Specifically, we discuss the following two configurations: charged disks containing a fixed amount of additional carriers, which are self-consistently distributed along the surface to produce a uniform DC potential; and neutral disks exposed to a neighboring external point charge. A suitable finite-element method is elaborated to compute the charge density associated with the plasmons in the electrostatic limit. For charged disks, we find dipolar plasmons similar to those of uniformly doped graphene structures, in which the plasmon induced charge piles up near the edges. In contrast, in neutral disks placed near an external point charge, plasmons are strongly localized away from the edges. Surprisingly, a single external electron is enough to trap plasmons. The disks also display axially symmetric dark-plasmons, which can be excited through external illumination by coupling them to a neighboring metallic element. Our results have practical relevance for graphene nanophotonics under inhomogeneous doping conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Highly sensitive SPR PCF biosensors based on Ag/TiN and Ag/ZrN configurations

We numerically present and analyze a surface plasmon resonance (SPR) bimetallic photonic crystal fiber (PCF) biosensor using full vectorial finite element method. The bimetallic configuration is based on Silver and (TiN or ZrN) as alternative plasmonic materials. The reported design relies on PCF with an external channel to house the analyte. The inner surface of the channel is coated by a silver layer followed by TiN or ZrN to protect the silver layer from oxidation. The proposed biosensor can be implemented to detect the unknown analytes, organic chemicals, biological analytes, and biomolecules via the sensitive resonant peaks to the analyte refractive index variations for both polarized modes with high linearity. In this study, a comparison is made between the Ag/TiN configuration and the Ag/ZrN counterpart in terms of sensitivity, losses, and linearity. The geometrical parameters are optimized to achieve high refractive index sensitivities of 7000 nm/RIU for quasi-transverse electric (TE) mode and 6900 nm/RIU for quasi-transverse magnetic (TM) mode, respectively for the Ag/TiN configuration. However, the quasi TE and quasi TM modes achieve high sensitivity of 5300 and 5400 nm/RIU, respectively using the Ag/ZrN configuration. The standard PCF fabrication technologies can be used to fabricate the proposed SPR PCF biosensors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optimization of ultrasonic array inspections using an efficient hybrid model and real crack shapes

Models which simulate the interaction of ultrasound with cracks can be used to optimize ultrasonic array inspections, but this approach can be time-consuming. To overcome this issue an efficient hybrid model is implemented which includes a finite element method that requires only a single layer of elements around the crack shape. Scattering Matrices are used to capture the scattering behavior of the individual cracks and a discussion on the angular degrees of freedom of elastodynamic scatterers is included. Real crack shapes are obtained from X-ray Computed Tomography images of cracked parts and these shapes are inputted into the hybrid model. The effect of using real crack shapes instead of straight notch shapes is demonstrated. An array optimization methodology which incorporates the hybrid model, an approximate single-scattering relative noise model and the real crack shapes is then described.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Extended isogeometric analysis of multi-material and multi-physics problems using hierarchical B-splines

Here, this paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate conformal meshes, this work uses an extended finite element method (XFEM) to discretize the governing equations on non-conforming, embedding meshes. A flexible approach to create truncated hierarchical B-splines discretizations is presented. This approach enables the refinement of each state variable field individually to meet field-specific accuracy requirements. To obtain an immersed geometry representation that is consistent across all hierarchically refined B-spline discretizations, the geometry is immersed into a single mesh, the XFEM background mesh, which is constructed from the union of all hierarchical B-spline meshes. An extraction operator is introduced to represent the truncated hierarchical B-spline bases in terms of Lagrange shape functions on the XFEM background mesh without loss of accuracy. The truncated hierarchical B-spline bases are enriched using a generalized Heaviside enrichment strategy to accommodate small geometric features and multi-material problems. The governing equations are augmented by a formulation of the face-oriented ghost stabilization enhanced for locally refined B-spline bases. We present examples for two- and three-dimensional linear elastic and thermo-elastic problems. The numerical results validate the accuracy of our framework. The results also demonstrate the applicability of the proposed framework to large, geometrically complex problems.

42 ENGINEERING↗
DOE OSTI2018

Numerical Analysis of the Effect of Infrared Radiation on Cryogenic Inertial Confinement Fusion Targets

The present work applies the finite element method to calculate the maximum allowable time that cryogenic inertial confinement fusion (ICF) targets can be exposed to infrared radiation (IR). Hence, a 3-D numerical model integrated with discrete coordinate radiation model was developed to investigate the influence of transmittance of the laser entrance holes (LEHs) and boundary conditions on the temperature field distribution and the maximum DT layer deterioration time for CH, Be, and diamond capsules. Our study shows that introducing such a radiation model can accurately obtain more detailed spatial and temporal distribution information in the ICF targets. The simulation results demonstrate that the Be and diamond capsules provided much better temperature field homogenization than the CH capsule under equivalent boundary conditions, but the CH capsule was heated more by IR radiation than the Be and diamond. In addition, the maximum DT layer deterioration time was significantly increased to 3 s when decreasing the transmittance of the LEH from 0.2 to 0.01. However, either reducing the capsule IR absorption or increasing the inner hohlraum IR absorption demonstrated no conclusive increase in the maximum DT layer deterioration time. These results are expected to provide useful parameters in the design of cryogenic targets and shroud systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Laser-excited optical emission response of CdTe quantum dot/polymer nanocomposite under shock compression

Laser-driven shock compression experiments and corresponding finite element method simulations are carried out to investigate the blueshift in the optical emission spectra under continuous laser excitation of a dilute composite consisting of 0.15% CdTe quantum dots by weight embedded in polyvinyl alcohol polymer. This material is a potential candidate for use as internal stress sensors. The analyses focus on the time histories of the wavelength blue-shift for shock loading with pressures up to 7.3 GPa. The combined measurements and calculations allow a relation between the wavelength blueshift and pressure for the loading conditions to be extracted. It is found that the blueshift first increases with pressure to a maximum and subsequently decreases with pressure. This trend is different from the monotonic increase of blueshift with pressure observed under conditions of quasistatic hydrostatic compression. Additionally, the blueshift in the shock experiments is much smaller than that in hydrostatic experiments at the same pressure levels. The differences in responses are attributed to the different stress states achieved in the shock and hydrostatic experiments and the time dependence of the mechanical response of the polymer in the composite. The findings offer a potential guide for the design and development of materials for internal stress sensors for shock conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Effect of interfacial transition zone on the Young's modulus of carbon nanofiber reinforced cement concrete

Identifying the properties of the region where the cement paste meets the aggregate surface (interfacial transition zone, ITZ) is critical to understanding the strength and fracture behavior of carbon nanofiber (CNF) reinforced cement concrete. In this study, the finite element method is employed to investigate the effect of the ITZ on the Young's modulus of cement concrete made with CNF. The numerical models for cement concrete with and without CNF are constructed based on the digital image processing technique. To consider the interface effect, the concept of ''effective aggregate'' is put forward, namely, the Young's modulus and Poisson's ratio for each aggregate particle are replaced by an effective Young's modulus and effective Poisson's ratio, in which the effect of thickness and the Young's modulus of ITZ is taken into account in an averaged manner. Then, the quantitative nanomechanical mapping (based on atomic force microscopy) technique is adopted to measure the Young's modulus and thickness of ITZ with and without CNFs, which are further used as the input parameters in the numerical model. The numerical simulation results are verified by experimental testing, which indicates that the ITZ effect should be considered when implementing the numerical simulation. In addition, this analysis shows that compared with the plain cement concrete, CNFs can greatly enhance the mechanical properties of ITZ, which will in turn improve the Young's modulus of cement concrete significantly. Finally, the effect of thickness and Young's modulus of ITZ on the Young's modulus of CNF reinforced cement concrete is also discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Fast Reactor Core Analysis Using AZNHEX Neutron Diffusion Code

The AZTLAN platform project emerged as an initiative to rank Mexico at a competitive level in software aspects for the analysis of nuclear reactors, in an effort to achieve autonomy in this area. The AZTLAN platform is conformed by a thermo-hydraulic code (AZTHECA), a neutron transport code (AZTRAN) and two neutron diffusion codes (AZKIND, AZNHEX). AZNHEX is a 3D diffusion code that solves numerically the time dependent neutron diffusion equations in hexagonal z-geometry using the RTN0 nodal finite element method. With this code, it is possible to simulate and analyze light water reactors, such as the Russian VVER, and variety of fast reactors. In this work, a sodium-cooled fast reactor core in steady state, with control rods fully withdrawn, is simulated. The comparison and validation of the values obtained with AZNHEX was done with the results obtained with MCNP6 Monte Carlo code.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗