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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Non-equilibrium approach to prediction of microstructure evolution for metals undergoing severe plastic deformation

Highlights: • New consistent physically-based model of dynamic recrystallization. • The model is based on evolution of fraction of high-angle grain boundaries. • Possibility to predict the evolution of dislocation cells and grain boundaries. • The model is implemented for FEM simulations. • Results demonstrate inhomogeneous distribution of strain within the sample. - Abstract: Available models of dynamic recrystallization have a number of disadvantages that in most cases make them inapplicable for practical predictions of material microstructure evolution. Both the microstructural and the empirically based approaches do not reflect physical processes leading to evolution of material defect structure in the process of plastic deformation. This work presents an attempt to develop a consistent physically-based model of dynamic recrystallization. This model, accounting for physical nature of processes of material defect structure evolution, should provide a possibility to predict evolution of several different experimentally measurable parameters of material microstructure without introduction of big number of fitting parameters. It is suggested that such a model should be based on equation for evolution of fraction of high-angle grain boundaries (HAGBs) in the process of deformation. It is shown, that the new model gives a possibility to predict the evolution of dislocation cells and grain boundaries in copper-based alloys providing good coincidence with experimental observations. Full 3-dimensional numerical simulation of multidirectional forging of copper is performed utilizing the developed dynamic recrystallization model. The same 3D simulations demonstrate new noteworthy effects connected to inhomogeneous distribution of plastic strain within the bulk of the material and material strain hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Tuning the operational parameters of the first microtron stage

The Laboratorio do Acelerador Linear is building a racetrack microtron electron accelerator. It has two acceleration stages: the booster and the main microtron. The aim of this work is to optimize the operation parameters of the booster stage by means of simulation tools. The accelerator admittances were determined successfuly and the results are presented. The injection beam has been characterized previously, and the available data were used to match the transverse beam emittances of the injector to the transverse beam admittances of the booster. Preliminary results showed that the simulations have a good agreement with the working parameters.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Transport mechanisms and effective Schottky barrier height of ZnO/a-Si:H and ZnO/μc-Si:H heterojunction solar cells

The impact of boron doping on the p-layer of thin film silicon solar cells is assessed by measuring the effective Schottky barrier height of ZnO/a-Si:H and ZnO/μc-Si:H heterojunctions. A deviation from ideal diode characteristics is revealed by an increase of ideality factor with doping concentration. Higher current densities and lower effective Schottky barriers are evaluated for higher doping levels, resulting in increasingly Ohmic behaviour. This is attributed to an enhancement of tunneling through a thinner depletion region, as supported by computer simulations. Extracted barriers are in the range of 0.7–1 eV for the heterojunctions with rectifying behaviour.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Numerical study on a canonized Hamiltonian system representing reduced magnetohydrodynamics and its comparison with two-dimensional Euler system

Introducing a Clebsch-like parameterization, we have formulated a canonical Hamiltonian system on a symplectic leaf of reduced magnetohydrodynamics. An interesting structure of the equations is in that the Lorentz-force, which is a quadratic nonlinear term in the conventional formulation, appears as a linear term −ΔQ, just representing the current density (Q is a Clebsch variable, and Δ is the two-dimensional Laplacian); omitting this term reduces the system into the two-dimensional Euler vorticity equation of a neutral fluid. A heuristic estimate shows that current sheets grow exponentially (even in a fully nonlinear regime) together with the action variable P that is conjugate to Q. By numerical simulation, the predicted behavior of the canonical variables, yielding exponential growth of current sheets, has been demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Connection stiffness and dynamical docking process of flux pinned spacecraft modules

This paper describes a novel kind of potential flux pinned docking system that consists of guidance navigation and control system, the traditional extrusion type propulsion system, and a flux pinned docking interface. Because of characteristics of passive stability of flux pinning, the docking control strategy of flux pinned docking system only needs a series of sequential control rather than necessary active feedback control, as well as avoidance of hazardous collision accident. The flux pinned force between YBaCuO (YBCO) high temperature superconductor bulk and permanent magnet is able to be given vent based on the identical current loop model and improved image dipole model, which can be validated experimentally. Thus, the connection stiffness between two flux pinned spacecraft modules can be calculated based on Hooke's law. This connection stiffness matrix at the equilibrium position has the positive definite performance, which can validate the passively stable connection of two flux pinned spacecraft modules theoretically. Furthermore, the relative orbital dynamical equation of two flux pinned spacecraft modules can be established based on Clohessy-Wiltshire's equations and improved image dipole model. The dynamical docking process between two flux pinned spacecraft modules can be obtained by way of numerical simulation, which suggests the feasibility of flux pinned docking system.

42 ENGINEERING↗
DOE OSTI2014

Unidirectional transmission using array of zero-refractive-index metamaterials

In this Letter, we find that high efficient unidirectional transmission occurs for an array of prisms made of zero-refractive-index metamaterials. As a specific demonstration, we further design the device using Dirac-cone-like photonic crystals. The device can function for a broadband of spectrum. Numerical simulations are performed to verify the one-way wave functionality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

3D imaging of semiconductor components by discrete laminography

X-ray laminography is a powerful technique for quality control of semiconductor components. Despite the advantages of nondestructive 3D imaging over 2D techniques based on sectioning, the acquisition time is still a major obstacle for practical use of the technique. In this paper, we consider the application of Discrete Tomography to laminography data, which can potentially reduce the scanning time while still maintaining a high reconstruction quality. By incorporating prior knowledge in the reconstruction algorithm about the materials present in the scanned object, far more accurate reconstructions can be obtained from the same measured data compared to classical reconstruction methods. We present a series of simulation experiments that illustrate the potential of the approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Numerical simulation: Toward the design of high-efficiency planar perovskite solar cells

Organo-metal halide perovskite solar cells based on planar architecture have been reported to achieve remarkably high power conversion efficiency (PCE, >16%), rendering them highly competitive to the conventional silicon based solar cells. A thorough understanding of the role of each component in solar cells and their effects as a whole is still required for further improvement in PCE. In this work, the planar heterojunction-based perovskite solar cells were simulated with the program AMPS (analysis of microelectronic and photonic structures)-1D. Simulation results revealed a great dependence of PCE on the thickness and defect density of the perovskite layer. Meanwhile, parameters including the work function of the back contact as well as the hole mobility and acceptor density in hole transport materials were identified to significantly influence the performance of the device. Strikingly, an efficiency over 20% was obtained under the moderate simulation conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Topological phase transition and quantum spin Hall state in TlBiS{sub 2}

We have investigated the bulk and surface electronic structures and band topology of TlBiS{sub 2} as a function of strain and electric field using ab-initio calculations. In its pristine form, TlBiS{sub 2} is a normal insulator, which does not support any non-trivial surface states. We show however that a compressive strain along the (111) direction induces a single band inversion with Z{sub 2} = (1;000), resulting in a Dirac cone surface state with a large in-plane spin polarization. Our analysis shows that a critical point lies between the normal and topological phases where the dispersion of the 3D bulk Dirac cone at the Γ-point becomes nearly linear. The band gap in thin films of TlBiS{sub 2} can be tuned through an out-of-the-plane electric field to realize a topological phase transition from a trivial insulator to a quantum spin Hall state. An effective k·p model Hamiltonian is presented to simulate our first-principles results on TlBiS{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Field programmable gate array-assigned complex-valued computation and its limits

We discuss how leveraging Field Programmable Gate Array (FPGA) technology as part of a high performance computing platform reduces latency to meet the demanding real time constraints of a quantum optics simulation. Implementations of complex-valued operations using fixed point numeric on a Virtex-5 FPGA compare favorably to more conventional solutions on a central processing unit. Our investigation explores the performance of multiple fixed point options along with a traditional 64 bits floating point version. With this information, the lowest execution times can be estimated. Relative error is examined to ensure simulation accuracy is maintained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Numerical study on the stability of weakly collisional plasma in E×B fields

Plasma stability in weakly collisional plasmas in the presence of E×B fields is studied with numerical simulations. Different types of ion-neutral collisions are considered in a fully magnetized regime. We study the influence of ion-neutral collisions and the role of collision types on the stability of plasma. It is found that the stability of plasma depends on the type of ion-neutral collisions, with the plasma being unstable for charge exchange collisions, and stable for the elastic scattering. The analysis focuses on the temporal evolution of the velocity phase space, RMS values of the potential fluctuations, and coherent structures in potential densities. For the unstable case, we observe growth and propagation of electrostatic waves. Simulations are performed with a three-dimensional electrostatic particle in cell code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Electron dynamics upon ionization: Control of the timescale through chemical substitution and effect of nuclear motion

Photoionization can generate a non-stationary electronic state, which leads to coupled electron-nuclear dynamics in molecules. In this article, we choose benzene cation as a prototype because vertical ionization of the neutral species leads to a Jahn-Teller degeneracy between ground and first excited states of the cation. Starting with equal populations of ground and first excited states, there is no electron dynamics in this case. However, if we add methyl substituents that break symmetry but do not radically alter the electronic structure, we see charge migration: oscillations in the spin density that we can correlate with particular localized electronic structures, with a period depending on the gap between the states initially populated. We have also investigated the effect of nuclear motion on electron dynamics using a complete active space self-consistent field (CASSCF) implementation of the Ehrenfest method, most previous theoretical studies of electron dynamics having been carried out with fixed nuclei. In toluene cation for instance, simulations where the nuclei are allowed to move show significant differences in the electron dynamics after 3 fs, compared to simulations with fixed nuclei.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much less computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Shock wave convergence in water with parabolic wall boundaries

The convergence of shock waves in water, where the cross section of the boundaries between which the shock wave propagates is either straight or parabolic, was studied. The shock wave was generated by underwater electrical explosions of planar Cu wire arrays using a high-current generator with a peak output current of ∼45 kA and rise time of ∼80 ns. The boundaries of the walls between which the shock wave propagates were symmetric along the z axis, which is defined by the direction of the exploding wires. It was shown that with walls having a parabolic cross section, the shock waves converge faster and the pressure in the vicinity of the line of convergence, calculated by two-dimensional hydrodynamic simulations coupled with the equations of state of water and copper, is also larger.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Transient and chaotic low-energy transfers in a system with bistable nonlinearity

The low-energy dynamics of a two-dof system composed of a grounded linear oscillator coupled to a lightweight mass by means of a spring with both cubic nonlinear and negative linear components is investigated. The mechanisms leading to intense energy exchanges between the linear oscillator, excited by a low-energy impulse, and the nonlinear attachment are addressed. For lightly damped systems, it is shown that two main mechanisms arise: Aperiodic alternating in-well and cross-well oscillations of the nonlinear attachment, and secondary nonlinear beats occurring once the dynamics evolves solely in-well. The description of the former dissipative phenomenon is provided in a two-dimensional projection of the phase space, where transitions between in-well and cross-well oscillations are associated with sequences of crossings across a pseudo-separatrix. Whereas the second mechanism is described in terms of secondary limiting phase trajectories of the nonlinear attachment under certain resonance conditions. The analytical treatment of the two aformentioned low-energy transfer mechanisms relies on the reduction of the nonlinear dynamics and consequent analysis of the reduced dynamics by asymptotic techniques. Direct numerical simulations fully validate our analytical predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Strong transmittance above the light line in mid-infrared two-dimensional photonic crystals

The mid-infrared region of the electromagnetic spectrum between 3 and 8 μm hosts absorption lines of gases relevant for chemical and biological sensing. 2D photonic crystal structures capable of guiding light in this region of the spectrum have been widely studied, and their implementation into miniaturized sensors has been proposed. However, light guiding in conventional 2D photonic crystals is usually restricted to a frequency range below the light line, which is the dispersion relation of light in the media surrounding the structures. These structures rely on total internal reflection for confinement of the light in z-direction normal to the lattice plane. In this work, 2D mid-infrared photonic crystals consisting of microtube arrays that mitigate these limitations have been developed. Due to their high aspect ratios of ∼1:30, they are perceived as semi-infinite in the z-direction. Light transmission experiments in the 5–8 μm range reveal attenuations as low as 0.27 dB/100 μm, surpassing the limitations for light guiding above the light line in conventional 2D photonic crystals. Fair agreement is obtained between these experiments, 2D band structure and transmission simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis

The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Modified Dirac Hamiltonian for efficient quantum mechanical simulations of micron sized devices

Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian provides a possible way to circumvent this problem. We show that the modified Hamiltonian with the additional term results in a very small Hamiltonian matrix when discretized on a real space square lattice. The resulting Hamiltonian matrix is considerably more efficient for numerical simulations without sacrificing on accuracy and is several orders of magnitude faster than the atomistic tight binding model. Using this Hamiltonian and the non-equilibrium Green's function formalism, we show several transport phenomena in graphene, such as magnetic focusing, chiral tunneling in the ballistic limit, and conductivity in the diffusive limit in micron sized graphene devices. The modified Hamiltonian can be used for any system with massless Dirac fermions such as Topological Insulators, opening up a simulation domain that is not readily accessible otherwise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗