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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Analytical theory of the space-charge region of lateral p-n junctions in nanofilms

There is growing interest in fabricating conventional semiconductor devices in a nanofilm which could be a 3D material with one reduced dimension (e.g., silicon-on-insulator (SOI) film), or single/multiple layers of a 2D material (e.g., MoS{sub 2}), or a two dimensional electron gas/two dimensional hole gas (2DEG/2DHG) layer. Lateral p-n junctions are essential parts of these devices. The space-charge region electrostatics in these nanofilm junctions is strongly affected by the surrounding field, unlike in bulk junctions. Current device physics of nanofilms lacks a simple analytical theory of this 2D electrostatics of lateral p-n junctions. We present such a theory taking into account the film's thickness, permittivity, doping, interface charge, and possibly different ambient permittivities on film's either side. In analogy to the textbook theory of the 1D electrostatics of bulk p-n junctions, our theory yields simple formulas for the depletion width, the extent of space-charge tails beyond this width, and the screening length associated with the space-charge layer in nanofilm junctions; these formulas agree with numerical simulations and measurements. Our theory introduces an electrostatic thickness index to classify nanofilms into sheets, bulk and intermediate sized.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An analytic formula for the relativistic incoherent Thomson backscattering spectrum for a drifting bi-Maxwellian plasma

An analytic formula has been derived for the relativistic incoherent Thomson backscattering spectrum for a drifting anisotropic plasma when the scattering vector is parallel to the drifting direction. The shape of the scattering spectrum is insensitive to the electron temperature perpendicular to the scattering vector, but its amplitude may be modulated. As a result, while the measured temperature correctly represents the electron distribution parallel to the scattering vector, the electron density may be underestimated when the perpendicular temperature is higher than the parallel temperature. Since the scattering spectrum in shorter wavelengths is greatly enhanced by the existence of drift, the diagnostics might be used to measure local electron current density in fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A predictive analytic model for high-performance tunneling field-effect transistors approaching non-equilibrium Green's function simulations

A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap semiconductors. The model is based on an analytic description of two key features, which capture the main physical phenomena related to TFETs: (1) the potential profile from source to channel and (2) the elliptic curvature of the complex bands in the bandgap region. It is proposed to use 1D Poisson's equations in the source and the channel to describe the potential profile in homojunction TFETs. This allows to quantify the impact of source/drain doping on device performance, an aspect usually ignored in TFET modeling but highly relevant in ultra-scaled devices. The compact model is validated by comparison with state-of-the-art quantum transport simulations using a 3D full band atomistic approach based on non-equilibrium Green's functions. It is shown that the model reproduces with good accuracy the data obtained from the simulations in all regions of operation: the on/off states and the n/p branches of conduction. This approach allows calculation of energy-dependent band-to-band tunneling currents in TFETs, a feature that allows gaining deep insights into the underlying device physics. The simplicity and accuracy of the approach provide a powerful tool to explore in a quantitatively manner how a wide variety of parameters (material-, size-, and/or geometry-dependent) impact the TFET performance under any bias conditions. The proposed model presents thus a practical complement to computationally expensive simulations such as the 3D NEGF approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface

Initial state selected dynamics of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]{sup +} structure lying 0.72 eV below the Ne + NeH{sup +} asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

One-baryon spectrum and analytical properties of one-baryon dispersion curves in 3 + 1 dimensional strongly coupled lattice QCD with three flavors

Considering a 3 + 1 dimensional lattice quantum chromodynamics (QCD) model defined with the improved Wilson action, three flavors, and 4 × 4 Dirac spin matrices, in the strong coupling regime, we reanalyze the question of the existence of the eightfold way baryons and complete our previous work where the existence of isospin octet baryons was rigorously solved. Here, we show the existence of isospin decuplet baryons which are associated with isolated dispersion curves in the subspace of the underlying quantum mechanical Hilbert space with vectors constructed with an odd number of fermion and antifermion basic quark and antiquark fields. Moreover, smoothness properties for these curves are obtained. The present work deals with a case for which the traditional method to solve the implicit equation for the dispersion curves, based on the use of the analytic implicit function theorem, cannot be applied. We do not have only one but two solutions for each one-baryon decuplet sector with fixed spin third component. Instead, we apply the Weierstrass preparation theorem, which also provides a general method for the general degenerate case. This work is completed by analyzing a spectral representation for the two-baryon correlations and providing the leading behaviors of the field strength normalization and the mass of the spectral contributions with more than one-particle. These are needed results for a rigorous analysis of the two-baryon and meson-baryon particle spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Strengthening of reinforced concrete beams with basalt-based FRP sheets: An analytical assessment

In this paper the effectiveness of the flexural strengthening of RC beams through basalt fiber-reinforced sheets is investigated. The non-linear flexural response of RC beams strengthened with FRP composites applied at the traction side is described via an analytical formulation. Validation results and some comparative analyses confirm soundness and consistency of the proposed approach, and highlight the good mechanical performances (in terms of strength and ductility enhancement of the beam) produced by basalt-based reinforcements in comparison with traditional glass or carbon FRPs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Analytical and numerical analysis of the slope of von Mises planar trusses

In the present paper, there are presented post-critical stress states which will occur at loading by vertical shift of the top joint in the direction downwards. The formation of certain stress states depends on the size of the angle formed by a straight beam of the von Mises planar truss with horizontal plane. Numerical and analytical methods and their problems with finding the angle were described. The numerical solution applies the method of searching for a minimum of potential energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Democratizing an electroluminescence imaging apparatus and analytics project for widespread data acquisition in photovoltaic materials

In this work, we present a description of an electroluminescence (EL) apparatus, easily sourced from commercially available components, with a quantitative image processing platform that demonstrates feasibility for the widespread utility of EL imaging as a characterization tool. We validated our system using a Gage R&R analysis to fnd a variance contribution by the measurement system of 80.56%, which is typically unacceptable, but through quantitative image processing and development of correction factors a variance contribution by the measurement system of 2.41% was obtained. We further validated the system by quantifying the signal-to-noise ratio (SNR) and found values consistent with other systems published in the literature, at SNR values of 10-100, albeit at exposure times of greater than 1 s compared to 10 ms for other systems. Finally, this SNR value range is acceptable for image feature recognition, providing the opportunity for widespread data acquisition and large scale data analytics of photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2016

An analytical description for the elastic compression of metallic polyhedral nanoparticles

Metallic nanoparticles are usually polyhedrons instead of perfect spheres, which presents a challenge to characterize their elastic response. In the present paper, the elastic compression of truncated octahedral nanoparticles is investigated through finite element calculations and atomic simulations. An analytical expression of load is obtained for octahedral particles, which is linearly proportional to indent depth, instead of the 3/2 power law relation predicted by Hertzian model for elastic sphere. Comparisons with molecular dynamics simulations demonstrate that the obtained relation can predict the elastic response of polyhedral nanoparticles. This study is helpful to measure the elastic properties of polyhedral nanoparticles, and characterize their elastic response.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Thermodynamic efficiency limits of classical and bifacial multi-junction tandem solar cells: An analytical approach

Bifacial tandem cells promise to reduce three fundamental losses (i.e., above-bandgap, below bandgap, and the uncollected light between panels) inherent in classical single junction photovoltaic (PV) systems. The successive filtering of light through the bandgap cascade and the requirement of current continuity make optimization of tandem cells difficult and accessible only to numerical solution through computer modeling. The challenge is even more complicated for bifacial design. In this paper, we use an elegantly simple analytical approach to show that the essential physics of optimization is intuitively obvious, and deeply insightful results can be obtained with a few lines of algebra. This powerful approach reproduces, as special cases, all of the known results of conventional and bifacial tandem cells and highlights the asymptotic efficiency gain of these technologies.

Alam, Muhammad Ashraful (ORCID:0000000187756043)↗
DOE OSTI2017

High-beta analytic equilibria in circular, elliptical, and D-shaped large aspect ratio axisymmetric configurations with poloidal and toroidal flows

The Grad-Shafranov-Bernoulli system of equations is a single fluid magnetohydrodynamical description of axisymmetric equilibria with mass flows. Using a variational perturbative approach [E. Hameiri, Phys. Plasmas 20, 024504 (2013)], analytic approximations for high-beta equilibria in circular, elliptical, and D-shaped cross sections in the high aspect ratio approximation are found, which include finite toroidal and poloidal flows. Assuming a polynomial dependence of the free functions on the poloidal flux, the equilibrium problem is reduced to an inhomogeneous Helmholtz partial differential equation (PDE) subject to homogeneous Dirichlet conditions. An application of the Green's function method leads to a closed form for the circular solution and to a series solution in terms of Mathieu functions for the elliptical case, which is valid for arbitrary elongations. In order to extend the elliptical solution to a D-shaped domain, a boundary perturbation in terms of the triangularity is used. A comparison with the code FLOW [L. Guazzotto et al., Phys. Plasmas 11(2), 604-614 (2004)] is presented for relevant scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Semi-analytic model of plasma-jet-driven magneto-inertial fusion

A semi-analytic model for plasma-jet-driven magneto-inertial fusion is presented here. Compressions of a magnetized plasma target by a spherically imploding plasma liner are calculated in one dimension (1D), accounting for compressible hydrodynamics and ionization of the liner material, energy losses due to conduction and radiation, fusion burn and alpha deposition, separate ion and electron temperatures in the target, magnetic pressure, and fuel burn-up. Results show 1D gains of 3–30 at spherical convergence ratio <15 and 20–40 MJ of liner energy, for cases in which the liner thickness is 1 cm and the initial radius of a preheated magnetized target is 4 cm. Some exploration of parameter space and physics settings is presented. The yields observed suggest that there is a possibility of igniting additional dense fuel layers to reach high gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

Recently, we introduced an ab initio version of the Frenkel-Davydov exciton model for computing excited-state properties of molecular crystals and aggregates. Within this model, supersystem excited states are approximated as linear combinations of excitations localized on molecular sites, and the electronic Hamiltonian is constructed and diagonalized in a direct-product basis of non-orthogonal configuration state functions computed for isolated fragments. In this work, we derive and implement analytic derivative couplings for this model, including nuclear derivatives of the natural transition orbital and symmetric orthogonalization transformations that are part of the approximation. Nuclear derivatives of the exciton Hamiltonian’s matrix elements, required in order to compute the nonadiabatic couplings, are equivalent to the “Holstein” and “Peierls” exciton/phonon couplings that are widely discussed in the context of model Hamiltonians for energy and charge transport in organic photovoltaics. As an example, we compute the couplings that modulate triplet exciton transport in crystalline tetracene, which is relevant in the context of carrier diffusion following singlet exciton fission.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units

Analytic energy gradients for tensor hyper-contraction (THC) are derived and implemented for second-order Møller-Plesset perturbation theory (MP2), with and without the scaled-opposite-spin (SOS)-MP2 approximation. By exploiting the THC factorization, the formal scaling of MP2 and SOS-MP2 gradient calculations with respect to system size is reduced to quartic and cubic, respectively. An efficient implementation has been developed that utilizes both graphics processing units and sparse tensor techniques exploiting spatial sparsity of the atomic orbitals. THC-MP2 has been applied to both geometry optimization and ab initio molecular dynamics (AIMD) simulations. Furthermore, the resulting energy conservation in micro-canonical AIMD demonstrates that the implementation provides accurate nuclear gradients with respect to the THC-MP2 potential energy surfaces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

An improved laboratory-based x-ray absorption fine structure and x-ray emission spectrometer for analytical applications in materials chemistry research

X-ray absorption fine structure (XAFS) and x-ray emission spectroscopy (XES) are advanced x-ray spectroscopies that impact a wide range of disciplines. Furthermore, unlike the majority of other spectroscopic methods, XAFS and XES are accompanied by an unusual access model, wherein the dominant use of the technique is for premier research studies at world-class facilities, i.e., synchrotron x-ray light sources. In this paper, we report the design and performance of an improved XAFS and XES spectrometer based on the general conceptual design of Seidler et al. [Rev. Sci. Instrum. 85, 113906 (2014)]. New developments include reduced mechanical degrees of freedom, much-increased flux, and a wider Bragg angle range to enable extended x-ray absorption fine structure (EXAFS) measurement and analysis for the first time with this type of modern laboratory XAFS configuration. This instrument enables a new class of routine applications that are incompatible with the mission and access model of the synchrotron light sources. To illustrate this, we provide numerous examples of x-ray absorption near edge structure (XANES), EXAFS, and XES results for a variety of problems and energy ranges. Highlights include XAFS and XES measurements of battery electrode materials, EXAFS of Ni with full modeling of results to validate monochromator performance, valence-to-core XES for 3d transition metal compounds, and uranium XANES and XES for different oxidation states. Taken en masse , these results further support the growing perspective that modern laboratory-based XAFS and XES have the potential to develop a new branch of analytical chemistry.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

An analytical study of non-resonant transient cross-beam power transfer relevant to recent progress in plasma photonics

Recent experimental and theoretical results have shown that crossing a probe laser in a plasma with a secondary pump can modify the amplitude, phase, and polarization of the probe in a controlled manner. Beyond fundamental physics, these results suggest that a pump-plasma based optical system could be used to amplify and control a laser pulse at high power, where the high fluence precludes using an optical system. This paper attempts to clarify the transient regime of such a pump-probe-plasma system. An analytical solution is derived to the coupled equations in the relevant regime, valid for any frequency detuning, coupling strength, and damping. Asymptotic expressions in the scantly studied off-resonance regime are derived. The time to reach the steady state is found to be roughly independent of the detuning. This time-to-steady-state defines the response time of such a plasma photonics system and can be made potentially much faster than traditional optics by controlling the damping of plasma acoustic waves. Here, we comment on the steady-state assumption typically used to interpret current experiments and design future ones.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Twisted bilayer graphene as topological heavy fermion: II. Analytical approximations of the model parameters

The recently-introduced topological heavy fermion (THF) model [1] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer–Macdonald (BM) model of TBG [1]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the AA and AB regions (w 0 /w 1 ), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e., within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios (0.6 ≤ w 0 /w 1 ≤ 1.0), for which the hybridization between the localized and conduction fermions γ is smaller than the onsite repulsion of the heavy fermions U 1 (i.e., |γ| < U 1 ).

Approximation methods↗