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Abstract This paper develops a finite element formulation and computational model for coupling electric and finite strain dynamic fields with widely discrepant frequencies, governing the behavior of piezoelectric materials. The piezoelectric materials are defined by time-dependent nonlinear constitutive laws. A fully coupled, total Lagrangian finite element formulation is developed for modeling the electric and mechanical fields. A challenge in computational modeling of piezoelectric devices arise due to large discrepancy in the frequencies of the electrical signal and mechanical vibrations, especially when a large number of mechanical cycles need to be simulated. A wavelet transformation induced multi-time scaling (WATMUS) algorithm is developed for dynamic piezoelectric simulations. The WATMUS algorithm projects the high frequency electric fields on to the lower frequency of displacement and velocity fields, on which time integration is performed. The method significantly enhances the computational efficiency in comparison with single time scale integration methods. The accuracy and efficiency of the WATMUS algorithm are validated through piezo-electric applications. Highlights • Coupled transient electric and dynamic field analysis of nonlinear piezoelectric materials. • Finite strain vibration subject to oscillatory electric signals. • Novel wavelet transformation induced multi-time scaling method (WATMUS). • Piezoelectric structures simulated with WATMUS-FE model for validation. • Results show accuracy and highly improved computational efficiency. [ABSTRACT FROM AUTHOR]

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature. [ABSTRACT FROM AUTHOR]

Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuel rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid–structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem. [ABSTRACT FROM AUTHOR]

In computations, it is now common to surround artificial boundaries of a computational domain with a perfectly matched layer (PML) of finite thickness in order to prevent artificially reflected waves from contaminating a numerical simulation. Unfortunately, the PML does not give us an indication about appropriate boundary conditions needed to close the edges of the PML, or how those boundary conditions should be enforced in a numerical setting. Terminating the PML with an inappropriate boundary condition or an unstable numerical boundary procedure can lead to exponential growth in the PML which will eventually destroy the accuracy of a numerical simulation everywhere. In this paper, we analyze the stability and the well-posedness of boundary conditions terminating the PML for the elastic wave equation in first order form. First, we consider a vertical modal PML truncating a two space dimensional computational domain in the horizontal direction. We freeze all coefficients and consider a left half-plane problem with linear boundary conditions terminating the PML. The normal mode analysis is used to study the stability and well-posedness of the resulting initial boundary value problem (IBVP). The result is that any linear well-posed boundary condition yielding an energy estimate for the elastic wave equation, without the PML, will also lead to a well-posed IBVP for the PML. Second, we extend the analysis to the PML corner region where both a horizontal and vertical PML are simultaneously active. The challenge lies in constructing accurate and stable numerical approximations for the PML and the boundary conditions. Third, we develop a high order accurate finite difference approximation of the PML subject to the boundary conditions. To enable accurate and stable numerical boundary treatments for the PML we construct continuous energy estimates in the Laplace space for a one space dimensional problem and two space dimensional PML corner problem. We use summation-by-parts finite difference operators to approximate the spatial derivatives and impose boundary conditions weakly using penalties. In order to ensure numerical stability of the discrete PML, it is necessary to extend the numerical boundary procedure to the auxiliary differential equations. This is crucial for deriving discrete energy estimates analogous to the continuous energy estimates. Numerical experiments are presented corroborating the theoretical results. Moreover, in order to ensure longtime numerical stability, the boundary condition closing the PML, or its corresponding discrete implementation, must be dissipative. Furthermore, the numerical experiments demonstrate the stable and robust treatment of PML corners. [ABSTRACT FROM AUTHOR]

The response of a vibrating beam to a force depends on many physical parameters including those determined by material properties. Damage caused by fatigue or cracks results in local reductions in stiffness parameters and may drastically alter the response of the beam. Data obtained from the vibrating beam are often subject to uncertainties and/or errors typically modeled using probability densities. The goal of this paper is to estimate and quantify the uncertainty in damage modeled as a local reduction in stiffness using uncertain data. We present various frameworks and methods for solving this parameter determination problem. We also describe a mathematical analysis to determine and compute useful output data for each method. We apply the various methods in a specified sequence that allows us to interface the various inputs and outputs of these methods in order to enhance the inferences drawn from the numerical results obtained from each method. Numerical results are presented using both simulated and experimentally obtained data from physically damaged beams. [ABSTRACT FROM AUTHOR]

Abstract: A new set of conservative 4th-order central finite differencing schemes for all the viscous terms of compressible Navier–Stokes equations are proposed and proved in this paper. These schemes are used with a 5th-order WENO scheme for inviscid flux and the stencil width of the central differencing scheme is designed to be within that of the WENO scheme. The central differencing schemes achieve the maximum order of accuracy in the stencil. This feature is important to keep the compactness of the overall discretization schemes and facilitate the boundary condition treatment. The algorithm is used to simulate the vortex-induced oscillations of an elastically mounted circular cylinder. The numerical results agree favorably with the experiment. [Copyright &y& Elsevier]

Abstract: In this paper, we propose a parallel Schwarz generalized eigen-oscillation spectral element method (GeSEM) for 2-D complex Helmholtz equations in high frequency wave scattering in dispersive inhomogeneous media. This method is based on the spectral expansion of complex generalized eigen-oscillations for the electromagnetic fields and the Schwarz non-overlapping domain decomposition iteration method. The GeSEM takes advantages of a special real orthogonality property of the complex eigen-oscillations and a new radiation interface condition for the system of equations for the spectral expansion coefficients. Numerical results validate the high resolution and the flexibility of the method for various materials. [Copyright &y& Elsevier]

In this paper we construct numerical schemes of high order of accuracy for hyperbolic balance law systems with spatially variable flux function and a source term of the geometrical type. We start with the original finite difference characteristicwise weighted essentially nonoscillatory (WENO) schemes and then we create new schemes by modifying the flux formulations (locally Lax-Friedrichs and Roe with entropy fix) in order to account for the spatially variable flux, and by decomposing the source term in order to obtain balance between numerical approximations of the flux gradient and of the source term. We apply so extended WENO schemes to the one-dimensional open channel flow equations and to the one-dimensional elastic wave equations. In particular, we prove that in these applications the new schemes are exactly consistent with steady-state solutions from an appropriately chosen subset. Experimentally obtained orders of accuracy of the extended and original WENO schemes are almost identical on a convergence test. Other presented test problems illustrate the improvement of the proposed schemes relative to the original WENO schemes combined with the pointwise source term evaluation. As expected, the increase in the formal order of accuracy of applied WENO reconstructions in all the tests causes visible increase in the high resolution properties of the schemes. [Copyright &y& Elsevier]