Variable order spherical harmonic expansion scheme for the radiative transport equation using finite elements

We propose the P_N approximation based on a finite element framework for solving the radiative transport equation with optical tomography as the primary application area. The key idea is to employ a variable order spherical harmonic expansion for angular discretization based on the proximity to the source and the local scattering coefficient. The proposed scheme is shown to be computationally efficient compared to employing homogeneously high orders of expansion everywhere in the domain. In addition the numerical method is shown to accurately describe the void regions encountered in the forward modeling of real-life specimens such as infant brains. The accuracy of the method is demonstrated over three model problems where the P_N approximation is compared against Monte Carlo simulations and other state-of-the-art methods.     

Nonuniform time-step Runge–Kutta discontinuous Galerkin method for Computational Aeroacoustics

With many superior features, Runge–Kutta discontinuous Galerkin method (RKDG), which adopts Discontinuous Galerkin method (DG) for space discretization and Runge–Kutta method (RK) for time integration, has been an attractive alternative to the finite difference based high-order Computational Aeroacoustics (CAA) approaches. However, when it comes to complex physical problems, especially the ones involving irregular geometries, the time step size of an explicit RK scheme is limited by the smallest grid size in the computational domain, demanding a high computational cost for obtaining time accurate numerical solutions in CAA. For computational efficiency, high-order RK method with nonuniform time step sizes on nonuniform meshes is developed in this paper. In order to ensure correct communication of solutions on the interfaces of grids with different time step sizes, the values at intermediate-stages of the Runge–Kutta time integration on the elements neighboring such interfaces are coupled with minimal dissipation and dispersion errors. Based upon the general form of an explicit p-stage RK scheme, a linear coupling procedure is proposed, with details on the coefficient matrices and execution steps at common time-levels and intermediate time-levels. Applications of the coupling procedures to Runge–Kutta schemes frequently used in simulation of fluid flow and acoustics are given, including the third-order TVD scheme, and low-storage low dissipation and low dispersion (LDDRK) schemes. In addition, an analysis on the stability of coupling procedures on a nonuniform grid is carried out. For validation, numerical experiments on one-dimensional and two-dimensional problems are presented to illustrate the stability and accuracy of proposed nonuniform time-step RKDG scheme, as well as the computational benefits it brings. Application to a one-dimensional nonlinear problem is also investigated.     

Hybrid weighted essentially non-oscillatory schemes with different indicators

A key idea in finite difference weighted essentially non-oscillatory (WENO) schemes is a combination of lower order fluxes to obtain a higher order approximation. The choice of the weight to each candidate stencil, which is a nonlinear function of the grid values, is crucial to the success of WENO schemes. For the system case, WENO schemes are based on local characteristic decompositions and flux splitting to avoid spurious oscillation. But the cost of computation of nonlinear weights and local characteristic decompositions is very high. In this paper, we investigate hybrid schemes of WENO schemes with high order up-wind linear schemes using different discontinuity indicators and explore the possibility in avoiding the local characteristic decompositions and the nonlinear weights for part of the procedure, hence reducing the cost but still maintaining non-oscillatory properties for problems with strong shocks. The idea is to identify discontinuity by an discontinuity indicator, then reconstruct numerical flux by WENO approximation in discontinuous regions and up-wind linear approximation in smooth regions. These indicators are mainly based on the troubled-cell indicators for discontinuous Galerkin (DG) method which are listed in the paper by Qiu and Shu (J. Qiu, C.-W. Shu, A comparison of troubled-cell indicators for Runge–Kutta discontinuous Galerkin methods using weighted essentially non-oscillatory limiters, SIAM Journal of Scientific Computing 27 (2005) 995–1013). The emphasis of the paper is on comparison of the performance of hybrid scheme using different indicators, with an objective of obtaining efficient and reliable indicators to obtain better performance of hybrid scheme to save computational cost. Detail numerical studies in one- and two-dimensional cases are performed, addressing the issues of efficiency (less CPU time and more accurate numerical solution), non-oscillatory property.     

Finite volume schemes of very high order of accuracy for stiff hyperbolic balance laws

In this article, we propose a new class of finite volume schemes of arbitrary accuracy in space and time for systems of hyperbolic balance laws with stiff source terms. The new class of schemes is based on a three stage procedure. First a high-order WENO reconstruction procedure is applied to the cell averages at the current time level. Second, the temporal evolution of the reconstruction polynomials is computed locally inside each cell using the governing equations. In the original ENO scheme of Harten et al. and in the ADER schemes of Titarev and Toro, this time evolution is achieved via a Taylor series expansion where the time derivatives are computed by repeated differentiation of the governing PDE with respect to space and time, i.e. by applying the so-called Cauchy–Kovalewski procedure. However, this approach is not able to handle stiff source terms. Therefore, we present a new strategy that only replaces the Cauchy–Kovalewski procedure compared to the previously mentioned schemes. For the time-evolution part of the algorithm, we introduce a local space–time discontinuous Galerkin (DG) finite element scheme that is able to handle also stiff source terms. This step is the only part of the algorithm which is locally implicit. The third and last step of the proposed ADER finite volume schemes consists of the standard explicit space–time integration over each control volume, using the local space–time DG solutions at the Gaussian integration points for the intercell fluxes and for the space–time integral over the source term. We will show numerical convergence studies for nonlinear systems in one space dimension with both non-stiff and with very stiff source terms up to sixth order of accuracy in space and time. The application of the new method to a large set of different test cases is shown, in particular the stiff scalar model problem of LeVeque and Yee [R.J. LeVeque, H.C. Yee, A study of numerical methods for hyperbolic conservation laws with stiff source terms, Journal of Computational Physics 86 (1) (1990) 187–210], the relaxation system of Jin and Xin [S. Jin, Z. Xin, The relaxation schemes for systems of conservation laws in arbitrary space dimensions, Communications on Pure and Applied Mathematics 48 (1995) 235–277] and the full compressible Euler equations with stiff friction source terms.     

Local DG method using WENO type limiters for convection–diffusion problems

The local discontinuous Galerkin (LDG) method is a spatial discretization procedure for convection–diffusion equations, which employs useful features from high resolution finite volume schemes, such as the exact or approximate Riemann solvers serving as numerical fluxes and limiters, which is termed as Runge–Kutta LDG (RKLDG) when TVD Runge–Kutta method is applied for time discretization. It has the advantage of flexibility in handling complicated geometry, h-p adaptivity, and efficiency of parallel implementation and has been used successfully in many applications. However, the limiters used to control spurious oscillations in the presence of strong shocks are less robust than the strategies of essentially non-oscillatory (ENO) and weighted ENO (WENO) finite volume and finite difference methods. In this paper, we investigated RKLDG methods with WENO and Hermite WENO (HWENO) limiters for solving convection–diffusion equations on unstructured meshes, with the goal of obtaining a robust and high order limiting procedure to simultaneously obtain uniform high order accuracy and sharp, non-oscillatory shock transition. Numerical results are provided to illustrate the behavior of these procedures.     

Optimal Runge–Kutta smoothers for the p-multigrid discontinuous Galerkin solution of the 1D Euler equations

This work presents a family of original Runge–Kutta methods specifically designed to be effective relaxation schemes in the numerical solution of the steady state solution of purely advective problems with a high-order accurate discontinuous Galerkin space discretization and a p-multigrid solution algorithm. The design criterion for the construction of the Runge–Kutta methods here developed is different form the one traditionally used to derive optimal Runge–Kutta smoothers for the h-multigrid algorithm, which are designed in order to provide a uniform damping of the error modes in the high-frequency range only. The method here proposed is instead designed in order to provide a variable amount of damping of the error modes over the entire frequency spectrum. The performance of the proposed schemes is assessed in the solution of the steady state quasi one-dimensional Euler equations for two test cases of increasing difficulty. Some preliminary results showing the performance for multidimensional applications are also presented.     

Influence of low Co substitution on magnetoelastic properties of HoFe11Ti intermetallic compound

The thermal expansion and magnetostriction of HoFe_11−xCo_xTi (x=0, 0.3, 0.7 and 1) intermetallic compounds were measured, using the strain gauge method in the temperature range 77–590 K under applied magnetic fields up to 1.5 T. Results show that for samples with x=0 and 0.3, both linear thermal expansion and linear thermal expansion coefficient exhibit anomalies below the Curie temperature. Below room temperature, the spontaneous volume magnetostriction decreases with Co content. For all compounds studied, the anisotropic magnetostriction shows similar behaviour in the measured temperature range. The magnetostriction compensation occurs above room temperature in all samples. The volume magnetostriction shows a linear dependence on the applied field and by approaching the Curie temperature this trend changes to parastrictive behaviour. The results of the spontaneous magnetostriction are discussed based on the local magnetic moment model. The contribution of magnetostriction attributed to the magnetic sublattices R and T (Fe or Co) is discussed.     

一种高精度的修正Hermite-ENO格式

设计一种基于三单元具有六阶精度的修正Hermite-ENO格式（CHENO）,求解一维双曲守恒律问题.CHENO格式利用有限体积法进行空间离散,在空间层上,使用ENO格式中的Newton差商法自适应选择模板.在重构半节点处的函数值及其一阶导数值时,利用Taylor展开给出修正Hermite插值使其提高到六阶精度,并设计了间断识别法与相应的处理方法以抑制间断处的虚假振荡;在时间层上采用三阶TVD Runge-Kutta法进行函数值及一阶导数值的推进.其主要优点是在达到高阶精度的同时具有紧致性.数值实验表明对一维双曲守恒律问题的求解达到了理论分析结果,是有效可行的.     

A high-order discontinuous Galerkin method for wave propagation through coupled elastic–acoustic media

We introduce a high-order discontinuous Galerkin (dG) scheme for the numerical solution of three-dimensional (3D) wave propagation problems in coupled elastic–acoustic media. A velocity–strain formulation is used, which allows for the solution of the acoustic and elastic wave equations within the same unified framework. Careful attention is directed at the derivation of a numerical flux that preserves high-order accuracy in the presence of material discontinuities, including elastic–acoustic interfaces. Explicit expressions for the 3D upwind numerical flux, derived as an exact solution for the relevant Riemann problem, are provided. The method supports h-non-conforming meshes, which are particularly effective at allowing local adaptation of the mesh size to resolve strong contrasts in the local wavelength, as well as dynamic adaptivity to track solution features. The use of high-order elements controls numerical dispersion, enabling propagation over many wave periods. We prove consistency and stability of the proposed dG scheme. To study the numerical accuracy and convergence of the proposed method, we compare against analytical solutions for wave propagation problems with interfaces, including Rayleigh, Lamb, Scholte, and Stoneley waves as well as plane waves impinging on an elastic–acoustic interface. Spectral rates of convergence are demonstrated for these problems, which include a non-conforming mesh case. Finally, we present scalability results for a parallel implementation of the proposed high-order dG scheme for large-scale seismic wave propagation in a simplified earth model, demonstrating high parallel efficiency for strong scaling to the full size of the Jaguar Cray XT5 supercomputer.     

A domain decomposition method for two-phase transport model in the cathode of a polymer electrolyte fuel cell

Using Kirchhoff transformation, we develop a Dirichlet–Neumann alternating iterative domain decomposition method for a 2D steady-state two-phase model for the cathode of a polymer electrolyte fuel cell (PEFC) which contains a channel and a gas diffusion layer (GDL). This two-phase PEFC model is represented by a nonlinear coupled system which typically includes a modified Navier–Stokes equation with Darcy’s drag as an additional source term of the momentum equation, and a convection–diffusion equation for the water concentration with discontinuous and degenerate diffusivity. For both cases of dry and wet gas channel, we employ Kirchhoff transformation and Dirichlet–Neumann alternating iteration with appropriate interfacial conditions on the GDL/channel interface to treat the jump nonlinearities in the water equation. Numerical experiments demonstrate that fast convergence as well as accurate numerical solutions are obtained simultaneously owing to the implementation of the above-described numerical techniques along with a combined finite element-upwind finite volume discretization to automatically control the dominant convection terms arising in the gas channel.     

Coupling p-multigrid to geometric multigrid for discontinuous Galerkin formulations of the convection–diffusion equation

An improved p-multigrid algorithm for discontinuous Galerkin (DG) discretizations of convection–diffusion problems is presented. The general p  -multigrid algorithm for DG discretizations involves a restriction from the p=1$p=1$ to p=0$p=0$ discontinuous polynomial solution spaces. This restriction is problematic and has limited the efficiency of the p  -multigrid method. For purely diffusive problems, Helenbrook and Atkins have demonstrated rapid convergence using a method that restricts from a discontinuous to continuous polynomial solution space at p=1$p=1$. It is shown that this method is not directly applicable to the convection–diffusion (CD) equation because it results in a central-difference discretization for the convective term. To remedy this, ideas from the streamwise upwind Petrov–Galerkin (SUPG) formulation are used to devise a transition from the discontinuous to continuous space at p=1$p=1$ that yields an upwind discretization. The results show that the new method converges rapidly for all Peclet numbers.     

Output-based space–time mesh adaptation for the compressible Navier–Stokes equations

This paper presents an output-based adaptive algorithm for unsteady simulations of convection-dominated flows. A space–time discontinuous Galerkin discretization is used in which the spatial meshes remain static in both position and resolution, and in which all elements advance by the same time step. Error estimates are computed using an adjoint-weighted residual, where the discrete adjoint is computed on a finer space obtained by order enrichment of the primal space. An iterative method based on an approximate factorization is used to solve both the forward and adjoint problems. The output error estimate drives a fixed-growth adaptive strategy that employs hanging-node refinement in the spatial domain and slab bisection in the temporal domain. Detection of space–time anisotropy in the localization of the output error is found to be important for efficiency of the adaptive algorithm, and two anisotropy measures are presented: one based on inter-element solution jumps, and one based on projection of the adjoint. Adaptive results are shown for several two-dimensional convection-dominated flows, including the compressible Navier–Stokes equations. For sufficiently-low accuracy levels, output-based adaptation is shown to be advantageous in terms of degrees of freedom when compared to uniform refinement and to adaptive indicators based on approximation error and the unweighted residual. Time integral quantities are used for the outputs of interest, but entire time histories of the integrands are also compared and found to converge rapidly under the proposed scheme. In addition, the final output-adapted space–time meshes are shown to be relatively insensitive to the starting mesh.     

Adaptive hierarchic transformations for dynamically p-enriched slope-limiting over discontinuous Galerkin systems of generalized equations

We study a family of generalized slope limiters in two dimensions for Runge–Kutta discontinuous Galerkin (RKDG) solutions of advection-diffusion systems. We analyze the numerical behavior of these limiters applied to a pair of model problems, comparing the error of the approximate solutions, and discuss each limiter’s advantages and disadvantages. We then introduce a series of coupled p-enrichment schemes that may be used as standalone dynamic p-enrichment strategies, or may be augmented via any in the family of variable-in-p slope limiters presented.     

CFL Conditions for Runge–Kutta discontinuous Galerkin methods on triangular grids

We study time step restrictions due to linear stability constraints of Runge–Kutta Discontinuous Galerkin methods on triangular grids. The scalar advection equation is discretized in space by the Discontinuous Galerkin method with either the Lax–Friedrichs flux or the upwind flux, and integrated in time with various Runge–Kutta schemes designed for linear wave propagation problems or non-linear applications. Von–Neumann-like analyses are performed on structured periodic grids made up of congruent elements, to investigate the influence of element shape on the stability restrictions. We assess CFL conditions based on different element size measures, among which only the radius of the inscribed circle and the shortest height prove appropriate, although they are not totally independent of the triangle shape. We explain their general behaviour with respect to element quality, and report the corresponding Courant numbers with both types of flux and polynomial order p ranging from 1 to 10, for use as guidelines in practical simulations. We also compare the performance of the Lax–Friedrichs flux and the upwind flux, and we draw general conclusions about the relative computational efficiency of RK schemes. The application of CFL conditions to two examples involving respectively an unstructured and a hybrid grid confirms our results, although it shows that local stability criteria tend to yield too restrictive conditions.     

Phase stability,elastic, electronic,thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti₃Al_1−xSi_xC₂ (0≤x≤1) are investigated systematically by the plane wave pseudopotential method based on the density functional theory (DFT). The increase of some elastic parameters with increasing Si-content renders the alloys to possess higher compressive and tensile strength. The Vickers hardness value obtained with the help of Mulliken population analysis increases as x is increased from 0 to 1. The solid solutions considered are all metallic with valence and conduction bands, which have a mainly Ti 3d character, crossing the Fermi level. The temperature and pressure dependences of bulk modulus, normalized volume, specific heats, thermal expansion coefficient, and Debye temperature are all obtained through the quasi-harmonic Debye model with phononic effects for T=0−1000 K and P=0−50 GPa. The obtained results are compared with other results available. Further an analysis of optical functions for two polarization vectors reveals that the reflectivity is high in the visible–ultraviolet region up to ∼10.5 eV region showing promise as a good coating material.     

Finite volume evolution Galerkin method for hyperbolic conservation laws with spatially varying flux functions

We present a generalization of the finite volume evolution Galerkin scheme [M. Luká?ová-Medvid’ová, J. Saibertov’a, G. Warnecke, Finite volume evolution Galerkin methods for nonlinear hyperbolic systems, J. Comp. Phys. (2002) 183 533– 562; M. Luká?ová-Medvid’ová, K.W. Morton, G. Warnecke, Finite volume evolution Galerkin (FVEG) methods for hyperbolic problems, SIAM J. Sci. Comput. (2004) 26 1–30] for hyperbolic systems with spatially varying flux functions. Our goal is to develop a genuinely multi-dimensional numerical scheme for wave propagation problems in a heterogeneous media. We illustrate our methodology for acoustic waves in a heterogeneous medium but the results can be generalized to more complex systems. The finite volume evolution Galerkin (FVEG) method is a predictor–corrector method combining the finite volume corrector step with the evolutionary predictor step. In order to evolve fluxes along the cell interfaces we use multi-dimensional approximate evolution operator. The latter is constructed using the theory of bicharacteristics under the assumption of spatially dependent wave speeds. To approximate heterogeneous medium a staggered grid approach is used. Several numerical experiments for wave propagation with continuous as well as discontinuous wave speeds confirm the robustness and reliability of the new FVEG scheme.     

Explicit Runge–Kutta residual distribution schemes for time dependent problems: Second order case

In this paper, we construct spatially consistent explicit second order discretizations for time dependent hyperbolic problems, starting from a given residual distribution (RD) discrete approximation of the steady operator. We review the existing knowledge on consistent RD mass matrices and highlight the relations between different definitions. We then introduce our explicit approach which is based on three main ingredients: first recast the RD discretization as a stabilized Galerkin scheme, then use a shifted time discretization in the stabilization operator, and lastly apply high order mass lumping on the Galerkin component of the discretization. The discussion is particularly relevant for schemes of the residual distribution type 18 and 3 which we will use for all our numerical experiments. However, similar ideas can be used in the context of residual-based finite volume discretizations such as the ones proposed in 14 and 12. The schemes are tested on a wide variety of classical problems confirming the theoretical expectations.     

Compare of the electronic structures of F- and Ir-doped SmFeAsO

The electronic structures of Fe-based superconductor SmFeAsO_1−xF_x and SmFe_1−yIr_yAsO are compared through X-ray photoemission spectroscopy in this study. With fluorine or iridium doping, the electronic structure and chemical environment of the SmFeAsO system were changed. The fluorine was doped at an oxygen site which introduced electrons to a reservoir Sm–O layer. The iridium was doped at an Fe site which introduced electrons to a conduction Fe–As layer directly. In a parent material SmFeAsO, the magnetic ordering corresponding to Fe3d in the low-spin state is suppressed by both fluorine and iridium doping through suppressing the magnetism of 3d itinerant electrons. Compared to fluorine doping, iridium doping affected superconductivity more significantly due to an iridium-induced disorder in FeAs layers.     

A relation between the Barbero–Immirzi parameter and the standard model

It has been shown that Sakharov's induced, from the fields entering the standard model, Barbero–Immirzi parameter γ assumes, in the framework of Euclidean formalism, the UV cutoff-independent value, 1/9. The calculus uses the Schwinger's proper-time formalism, the Seeley–DeWitt heat-kernel expansion, and it is akin to the derivation of the ABJ chiral anomaly in space–time with torsion.