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At least 145 records · Page 8

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

The interactions of hydrated ions with molecular and macromolecular solution and interface partners are strong on a chemical energy scale. Here we recount the foremost ab initio theory for the evaluation of the hydration free energies of ions, namely, quasi-chemical theory (QCT). We focus on anions, particularly halides but also the hydroxide anion, because they have been outstanding challenges for all theories. For example, this work supports understanding the high selectivity for F – over Cl – in fluoride-selective ion channels despite the identical charge and the size similarity of these ions. QCT is built by the identification of inner-shell clusters, separate treatment of those clusters, and then the integration of those results into the broader-scale solution environment. Recent work has focused on a close comparison with mass-spectrometric measurements of ion-hydration equilibria. We delineate how ab initio molecular dynamics (AIMD) calculations on ion-hydration clusters, elementary statistical thermodynamics, and electronic structure calculations on cluster structures sampled from the AIMD calculations obtain just the free energies extracted from the cluster experiments. That theory–experiment comparison has not been attempted before the work discussed here, but the agreement is excellent with moderate computational effort. This agreement reinforces both theory and experiment and provides a numerically accurate inner-shell contribution to QCT. The inner-shell complexes involving heavier halides display strikingly asymmetric hydration clusters. Asymmetric hydration structures can be problematic for the evaluation of the QCT outer-shell contribution with the polarizable continuum model (PCM). Nevertheless, QCT provides a favorable setting for the exploitation of PCM when the inner-shell material shields the ion from the outer solution environment. For the more asymmetrically hydrated, and thus less effectively shielded, heavier halide ions clustered with waters, the PCM is less satisfactory. We therefore investigate an inverse procedure in which the inner-shell structures are sampled from readily available AIMD calculations on the bulk solutions. This inverse procedure is a remarkable improvement; our final results are in close agreement with a standard tabulation of hydration free energies, and the final composite results are independent of the coordination number on the chemical energy scale of relevance, as they should be. Finally, a comparison of anion hydration structure in clusters and bulk solutions from AIMD simulations emphasize some differences: the asymmetries of bulk solution inner-shell structures are moderated compared with clusters but are still present, and inner hydration shells fill to slightly higher average coordination numbers in bulk solution than in clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exact solutions in oscillating airfoil theory

A result obtained by Williams (1977) for two-dimensional airfoils oscillating in an arbitrary subsonic parallel flowfield is reformulated to show that the pressure distribution induced by any deformation can be construed from the particular solutions for heaving and pitching motions. Specific formulas are presented for an oscillating control surface with a sealed gap.

Williams, M. H.↗

Analyzing photovoltaic module mechanics using composite plate theories and finite element solutions

Deflection and stress calculated from an experimentally validated, high-fidelity finite element model (FEM) of a photovoltaic module experiencing mechanical load was compared to results from a simplified FEM treating the module laminate as a homogenized composite using a rule of mixtures approach, and further compared to analytical calculations treating the module as a Kirchoff-Love flat plate. The goal of this study was to determine the error incurred by analyzing module mechanics with varying levels of simplification, since resolving the aspect ratios of a module is computationally expensive. Homogenized FEMs were found to underpredict peak deflection under a 1.0 kPa load by between 13 and 19% for lower and upper bound application of the rule of mixtures. However, module shape was captured, implying that a useful replication of a resolved model could be achieved with a reduced, calibrated material stiffness. Homogenized stress results captured glass layer tensile stress components to within 46 to 52% at a sample location of interest, though agreement was poor through the remainder of the laminate due to the lack of material resolution. For plate theory, deflection was overpredicted by 45 to 67% for upper and lower bound homogenizations, and frame-adjacent module shapes were not adequately replicated. Stress results mirrored FEM trends but magnitudes were not well correlated to resolved model values. These results support the use of homogenized laminate models for module shape derivation, though resolved models remain necessary for stress analyses. The accuracy of plate theory was found to be inadequate for most applications.

14 SOLAR ENERGY↗

Unsteady transonic aerodynamics - An aeronautics challenge

The paper presents a review of the historical development in unsteady transonic aerodynamics, along with the foundations and accomplishments of several approaches to solve the equations of unsteady transonic flow. The discussion covers the linearized unsteady flow theory, numerical solution of the exact equations for an inviscid compressible gas, nonlinear small disturbance theory of transonic flow and linearization of the unsteady component about the nonlinear solution for the steady state, local linearization solution for unsteady transonic flow, unsteady transonic flow theory for slender wings and bodies, and three-dimensional unsteady transonic flows. The relation between the calculated results and experiment is examined. It is shown that the newly emerging numerical methods are capable of solving the nonlinear equations for two-dimensional flow and can be extended to three-dimensional flows.

Spreiter, J. R.↗

SIESTA a Fatigue Solution: User's and Theory Manual

This report documents the fatigue code SIESTA that has been used for recently here at Sandia National Laboratories. It is written in two parts: the first as a user manual and the second as a theory manual. Currently employed in SIESTA are stress-life cycle approaches. Clients have requested the use of standards in particular analyses; therefore, the American Society of Mechanical Engineers, Boiler Pressure Vessel Code fatigue standards have been implemented. These include an elastic, an elastic-plastic, and a weld fatigue method. All three methods use a Max-Min cycle counting method that is appropriate for non-proportional loading. A Signed von Mises method that used a Rainflow Cycle Counting Method is also implemented. The Signed von Mises with the Rainflow Cycle Counting Method is appropriate for proportional loading. Several verification examples are noted and include comparisons to experimental data.

42 ENGINEERING↗

Applications of Ergodic Theory to Coverage Analysis

The study of differential equations, or dynamical systems in general, has two fundamentally different approaches. We are most familiar with the construction of solutions to differential equations. Another approach is to study the statistical behavior of the solutions. Ergodic Theory is one of the most developed methods to study the statistical behavior of the solutions of differential equations. In the theory of satellite orbits, the statistical behavior of the orbits is used to produce 'Coverage Analysis' or how often a spacecraft is in view of a site on the ground. In this paper, we consider the use of Ergodic Theory for Coverage Analysis. This allows us to greatly simplify the computation of quantities such as the total time for which a ground station can see a satellite without ever integrating the trajectory, see Lo 1,2. More over, for any quantity which is an integrable function of the ground track, its average may be computed similarly without the integration of the trajectory. For example, the data rate for a simple telecom system is a function of the distance between the satellite and the ground station. We show that such a function may be averaged using the Ergodic Theorem.

Ergodic Theory↗

Post-flight differential correction analysis using Vinti's spheroidal method for the small astronomy satellite orbit

The results of an intensive analysis of a differential orbit improvement method utilizing observational data for a 550-kilometer altitude, near-circular, near-equatorial satellite orbit are presented. Observations of the Small Astronomy Satellite (SAS-1) are in the form of direction cosines as measured at two ground interferometer tracking stations near the Equator during the first 22 orbital revolutions (approximately 37 hours) after launch of the spacecraft. Numerical results, in both tabular and graphical form, are displayed for numerous iterated fittings of various observational arcs by differential correction of the orbital elements. Parameters varied in these comparative cases include the time duration of the observational data block, the number of pairs of direction cosine data and the number of tracking station passes included in the solution, the distribution of such passes between the two available tracking stations, and the acceptance criterion for the observational residuals in the least squares fitting procedure. It was found that three observational pairs of direction cosine data, the minimum number possible for a uniquely determined solution in theory, are sufficient to promote covergence to an accurate solution, if properly selected.

Walden, H.↗

A recursive solution for a fading memory filter derived from Kalman filter theory

A simple recursive solution for a class of fading memory tracking filters is presented. A fading memory filter provides estimates of filter states based on past measurements, similar to a traditional Kalman filter. Unlike a Kalman filter, an exponentially decaying weight is applied to older measurements, discounting their effect on present state estimates. It is shown that Kalman filters and fading memory filters are closely related solutions to a general least squares estimator problem. Closed form filter transfer functions are derived for a time invariant, steady state, fading memory filter. These can be applied in loop filter implementation of the Deep Space Network (DSN) Advanced Receiver carrier phase locked loop (PLL).

Statman, J. I.↗

Approximate and exact numerical computation of supersonic flow over an airfoil

The computation of inviscid supersonic flow over a two-dimensional airfoil is considered. There are two main nonlinear approaches which lead to approximate solutions. Small-amplitude theory gives valid solutions provided the airfoil thickness is not too great and the Mach number is not too high. The second type of approximation, shock expansion theory, employs the fact that even for flows with strong shocks the effect of the down-running characteristics remains small. This leads to an analytic solution at the airfoil. It is pointed out that the approximate solution is accurate enough for many cases of interest. The numerical method furnishes a rapid correction to the solution in those cases where it is not. The characteristic-streamline coordinate system is useful both for the computation of the approximate solution and the corrections, and is also convenient for displaying and interpreting the results.

Lewis, T. S.↗

On de Sitter spacetime and string theory

We review various aspects of de Sitter spacetime in string theory: its status as an Effective Field Theory spacetime solution, its relation to the vacuum energy problem in string theory, its (global) holographic definition in terms of two entangled and noncanonical conformal field theories as well as a realization of a realistic de Sitter universe endowed with the observed visible matter and the necessary dark sector in order to reproduce the realistic cosmological structure. In particular, based on the new insight regarding the cosmological constant problem in string theory, we argue that in a doubled, [Formula: see text]-duality-symmetric, phase-space-like and noncommutative generalized-geometric formulation, string theory can naturally lead to a small and positive cosmological constant that is radiatively stable and technically natural. Such a formulation is fundamentally based on a quantum spacetime, but in an effective spacetime description of this general formulation of string theory, the curvature of the dual spacetime is the cosmological constant of the observed spacetime, while the size of the dual spacetime is the gravitational constant of the same observed spacetime. Also, the three scales associated with intrinsic noncommutativity of string theory, the cosmological constant scale, the Planck scale as well as the Higgs scale, can be arranged to satisfy various seesaw-like formulae. Along the way, we show that these new features of string theory can be implemented in a particular deformation of cosmic-string-like models.

Astronomy & Astrophysics↗

Homotopy Solutions of Kepler's Equations

Kepler's Equation is solved using an integrative algorithm developed using homotropy theory. The solution approach is applicable to both elliptic and hyperbolic forms of Kepler's Equation. The results from the proposed algorithm compare quite favorably with those from existing iterative schemes.

Fitz-Coy, Norman↗

The induced magnetosphere of the moon. 1: Theory

An analytic solution for the magnetic field in the space defined by a spherical moon and its downstream cylindrical cavity formed by the solar wind is derived for interplanetary magnetic fields both parallel and perpendicular to the cavity axis. By superposition, the solution is obtained for arbitrary orientations of the interplanetary field. The theory is quasi-static and is formulated in terms of a scalar magnetic potential. Thus the moon model consists of a core of arbitrary size and infinite electrical conductivity surrounded by a nonconducting shell; the cavity volume is assumed to be nonconducting. The variation of the magnetic field on the lunar surface, both on the sunlit and on the dark side hemispheres, and on the cavity boundary is presented for various values of core radius. The solution yields the distribution of currents on the lunar sunlit surface and the surface of the cavity. Theoretical transfer functions are presented and their variations with position on the lunar surface and with core size are discussed.

Schubert, G.↗

Induced magnetosphere of the moon. I - Theory.

An analytic solution for the magnetic field in the space defined by a spherical moon and its downstream cylindrical cavity formed by the solar wind is derived for interplanetary magnetic fields both parallel and perpendicular to the cavity axis. By superposition, the solution is obtained for arbitrary orientations of the interplanetary field. The theory is quasi-static and is formulated in terms of a scalar magnetic potential. Thus, the moon model consists of a core of arbitrary size and infinite electrical conductivity surrounded by a nonconducting shell; the cavity volume is also assumed to be nonconducting. The variation of the magnetic field on the lunar surface (both sunlit and dark hemispheres) and on the cavity boundary is presented for various values of core radius.

Schubert, G.↗