A cluster dynamics model based on rate theory has been developed to describe the accumulation and diffusion processes of helium in tungsten under helium implantation alone or synergistic irradiation with neutron, by involving different types of objects, adopting up-to-date parameters and complex reaction processes as well as considering the diffusion process along with depth. The calculated results under different conditions are in good agreement with experiments much well. The model describes the behavior of helium in tungsten within 2D space of defect type/size and depth on different ions incident conditions (energies and fluences) and material conditions (system temperature and existent sinks), by including the synergistic effect of helium-neutron irradiations and the influence of inherent sinks (dislocation lines and grain boundaries). The model, coded as IRadMat, would be universally applicable to the evolution of defects for ions/neutron irradiated on plasma-facing materials.

In this paper, we consider an interior penalty discontinuous Galerkin (DG) method for the time-dependent Maxwell’s equations in cold plasma. In Huang and Li (J. Sci. Comput., 42 (2009), 321-340), for both semi and fully discrete DG schemes, we proved error estimates which are optimal in the energy norm, but sub-optimal in the L2-norm. Here by filling this gap, we show that these schemes are optimally convergent in the L2-norm on quasi-uniform tetrahedral meshes if the solution is sufficiently smooth.

A higher-order compact scheme on the nine point 2-D stencil is developed for the steady stream-function vorticity form of the incompressible Navier-Stokes (N-S) equations in spherical polar coordinates, which was used earlier only for the cartesian and cylindrical geometries. The steady, incompressible, viscous and axially symmetric flow past a sphere is used as a model problem. The non-linearity in the N-S equations is handled in a comprehensive manner avoiding complications in calculations. The scheme is combined with the multigrid method to enhance the convergence rate. The solutions are obtained over a non-uniform grid generated using the transformation r=e? while maintaining a uniform grid in the computational plane. The superiority of the higher order compact scheme is clearly illustrated in comparison with upwind scheme and defect correction technique at high Reynolds numbers by taking a large domain. This is a pioneering effort, because for the first time, the fourth order accurate solutions for the problem of viscous flow past a sphere are presented here. The drag coefficient and surface pressures are calculated and compared with available experimental and theoretical results. It is observed that these values simulated over coarser grids using the present scheme are more accurate when compared to other conventional schemes. It has also been observed that the flow separation initially occurred at Re = 21.

This work is a follow-up to our previous work. It extends and complements, both theoretically and experimentally, the results presented there. Under consideration is the homogenization of a model of a weakly random heterogeneous material. The material consists of a reference periodic material randomly perturbed by another periodic material, so that its homogenized behavior is close to that of the reference material. We consider laws for the random perturbations more general than in. We prove the validity of an asymptotic expansion in a certain class of settings. We also extend the formal approach introduced in. Our perturbative approach shares common features with a defect-type theory of solid state physics. The computational efficiency of the approach is demonstrated.

Based on the study of two commonly used stochastic elliptic models: I: − ∇· (a(x,w)·∇u(x,w)) = f (x) and II: − ∇·(a(x,w)◊∇u(x,w)) = f (x), we constructed a new stochastic elliptic model III: −∇ ◊ ((a−1)·(−1)◊∇u(x,w)) = f (x), in. The difference between models I and II is twofold: a scaling factor induced by the way of applying the Wick product and the regularization induced by the Wick product itself. In, we showed that model III has the same scaling factor as model I. In this paper we present a detailed discussion about the difference between models I and III with respect to the two characteristic parameters of the random coefficient, i.e., the standard deviation σ and the correlation length lc. Numerical results are presented for both one- and two-dimensional cases.

In, Maire developed a class of cell-centered Lagrangian schemes for solving Euler equations of compressible gas dynamics in cylindrical coordinates. These schemes use a node-based discretization of the numerical fluxes. The control volume version has several distinguished properties, including the conservation of mass, momentum and total energy and compatibility with the geometric conservation law (GCL). However it also has a limitation in that it cannot preserve spherical symmetry for one-dimensional spherical flow. An alternative is also given to use the first order area-weighted approach which can ensure spherical symmetry, at the price of sacrificing conservation of momentum. In this paper, we apply the methodology proposed in our recent work to the first order control volume scheme of Maire in to obtain the spherical symmetry property. The modified scheme can preserve one-dimensional spherical symmetry in a two-dimensional cylindrical geometry when computed on an equal-angle-zoned initial grid, and meanwhile it maintains its original good properties such as conservation and GCL. Several two-dimensional numerical examples in cylindrical coordinates are presented to demonstrate the good performance of the scheme in terms of symmetry, non-oscillation and robustness properties.

A detailed comparison of continuum and valence force field strain calculations in quantum-dot structures is presented with particular emphasis to boundary conditions, their implementation in the finite-element method, and associated implications for electronic states. The first part of this work provides the equation framework for the elastic continuum model including piezoelectric effects in crystal structures as well as detailing the Keating model equations used in the atomistic valence force field calculations. Given the variety of possible structure shapes, a choice of pyramidal, spherical and cubic-dot shapes is made having in mind their pronounced shape differences and practical relevance. In this part boundary conditions are also considered; in particular the relevance of imposing different types of boundary conditions is highlighted and discussed.

A new solution methodology is proposed for solving efficiently Helmholtz problems. The proposed method falls in the category of the discontinuous Galerkin methods. However, unlike the existing solution methodologies, this method requires solving (a) well-posed local problems to determine the primal variable, and (b) a global positive semi-definite Hermitian system to evaluate the Lagrange multiplier needed to restore the continuity across the element edges. Illustrative numerical results obtained for two-dimensional interior Helmholtz problems are presented to assess the accuracy and the stability of the proposed solution methodology.

In this paper, a lattice Boltzmann BGK (LBGK) model is proposed for simulating incompressible axisymmetric flows. Unlike other existing axisymmetric lattice Boltzmann models, the present LBGK model can eliminate the compressible effects only with the small Mach number limit. Furthermore the source terms of the model are simple and contain no velocity gradients. Through the Chapman-Enskog expansion, the macroscopic equations for incompressible axisymmetric flows can be exactly recovered from the present LBGK model. Numerical simulations of the Hagen-Poiseuille flow, the pulsatile Womersley flow, the flow over a sphere, and the swirling flow in a closed cylindrical cavity are performed. The results agree well with the analytic solutions and the existing numerical or experimental data reported in some previous studies.

This paper extends the adaptive moving mesh method developed by Tang and Tang [36] to two-dimensional (2D) relativistic hydrodynamic (RHD) equations. The algorithm consists of two “independent” parts: the time evolution of the RHD equations and the (static) mesh iteration redistribution. In the first part, the RHD equations are discretized by using a high resolution finite volume scheme on the fixed but nonuniform meshes without the full characteristic decomposition of the governing equations. The second part is an iterative procedure. In each iteration, the mesh points are first redistributed, and then the cell averages of the conservative variables are remapped onto the new mesh in a conservative way. Several numerical examples are given to demonstrate the accuracy and effectiveness of the proposed method.

We develop a continuum hydrodynamic model for two-phase immiscible flows that involve electroosmotic effect in an electrolyte and moving contact line at solid surfaces. The model is derived through a variational approach based on the On-sager principle of minimum energy dissipation. This approach was first presented in the derivation of a continuum hydrodynamic model for moving contact line in neutral two-phase immiscible flows (Qian, Wang, and Sheng, J. Fluid Mech. 564, 333-360 (2006)). Physically, the electroosmotic effect can be formulated by the Onsager principle as well in the linear response regime. Therefore, the same variational approach is applied here to the derivation of the continuum hydrodynamic model for charged two-phase immiscible flows where one fluid component is an electrolyte exhibiting electroosmotic effect on a charged surface. A phase field is employed to model the diffuse interface between two immiscible fluid components, one being the electrolyte and the other a nonconductive fluid, both allowed to slip at solid surfaces. Our model consists of the incompressible Navier-Stokes equation for momentum transport, the Nernst-Planck equation for ion transport, the Cahn-Hilliard phase-field equation for interface motion, and the Poisson equation for electric potential, along with all the necessary boundary conditions. In particular, all the dynamic boundary conditions at solid surfaces, including the generalized Navier boundary condition for slip, are derived together with the equations of motion in the bulk region. Numerical examples in two-dimensional space, which involve overlapped electric double layer fields, have been presented to demonstrate the validity and applicability of the model, and a few salient features of the two-phase immiscible electroosmotic flows at solid surface. The wall slip in the vicinity ofmoving contact line and the Smoluchowski slip in the electric double layer are both investigated.

The thermodynamic properties and some critical properties of the planar rotator model with chiral Dzyaloshinsky-Moriya (DM) interaction on triangular lattice are analyzed using a hybrid Monte Carlo method. It has been shown that there is a XY-like Berezinskii-Kosterlitz-Thouless (BKT) phase transition in this model. The ground state of this spiral system and the effects of size mismatch are also discussed.

This paper is devoted to the numerical approximation of a degenerate anisotropic elliptic problem. The numerical method is designed for arbitrary space-dependent anisotropy directions and does not require any specially adapted coordinate system. It is also designed to be equally accurate in the strongly and the mildly anisotropic cases. The method is applied to the Euler-Lorentz system, in the drift-fluid limit. This system provides a model for magnetized plasmas.

This paper is an introduction to a conservative, positive numerical scheme which takes into account the phenomena of reflection and transmission of high frequency acoustic waves at a straight interface between two homogeneous media. Explicit forms of the interpolation coefficients for reflected and transmitted wave vectors on a two-dimensional uniform grid are derived. The propagation model is a Liouville transport equation solved in phase space.

In this work the one-band effective Hamiltonian governing the electronic states of a quantum dot/ring in a homogenous magnetic field is used to derive a pair/quadruple of nonlinear eigenvalue problems corresponding to different spin orientations and in case of rotational symmetry additionally to quantum number -L•i. We show, that each of those pair/quadruple of nonlinear problems allows for the min-max characterization of its eigenvalues under certain conditions, which are satisfied for our examples and the common InAs/GaAs heterojunction. Exploiting the minmax property we devise efficient iterative projection methods simultaneously handling the pair/quadruple of nonlinear problems and thereby saving up to 40% of the computational time as compared to the nonlinear Arnoldi method applied to each of the problems separately.

We simulate the particle transport in a thin film deposition process made by PVD (physical vapor deposition) and present several models for projectile and tar-get collisions in order to compute the mean free path and the differential cross section (angular distribution of scattered projectiles) of the scattering process. A detailed description of collision models is of the highest importance in Monte Carlo simulations of high power impulse magnetron sputtering and DC sputtering. We derive an equation for the mean free path for arbitrary interactions (cross sections) that includes the relative velocity between the particles. We apply our results to two major interaction models: hard sphere interaction & screened Coulomb interaction. Both types of interaction separate DC sputtering from HIPIMS.

We consider the design of an effective and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the two-term regularization technique for the continuous problem recently proposed by Chen, Holst and Xu based on the removal of the singular electrostatic potential inside biomolecules; this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation, the first provably convergent discretization and also allowed for the development of a provably convergent AFEM. However, in practical implementation, this two-term regularization exhibits numerical instability. Therefore, we examine a variation of this regularization technique which can be shown to be less susceptible to such instability. We establish a priori estimates and other basic results for the continuous regularized problem, as well as for Galerkin finite element approximations. We show that the new approach produces regularized continuous and discrete problems with the same mathematical advantages of the original regularization. We then design an AFEM scheme for the new regularized problem and show that the resulting AFEM scheme is accurate and reliable, by proving a contraction result for the error. This result, which is one of the first results of this type for nonlinear elliptic problems, is based on using continuous and discrete a prioriL∞ estimates. To provide a high-quality geometric model as input to the AFEM algorithm, we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures, based on the intrinsic local structure tensor of the molecular surface. All of the algorithms described in the article are implemented in the Finite Element Toolkit (FETK), developed and maintained at UCSD. The stability advantages of the new regularization scheme are demonstrated with FETK through comparisons with the original regularization approach for a model problem. The convergence and accuracy of the overall AFEMalgorithmis also illustrated by numerical approximation of electrostatic solvation energy for an insulin protein.

In this paper, we study high order discretization methods for solving the Maxwell equations on hybrid triangle-quad meshes. We have developed high order finite edge element methods coupled with different high order time schemes and we compare results and efficiency for several schemes. We introduce in particular a class of simple high order low dissipation time schemes based on a modified Taylor expansion.

A coupled model, capable of simulating transonic flow, solid heat conduction, species transport, and gas radiation, is developed that provides better computational treatment of infrared radiation from hot exhaust nozzles. The modeling of gas radiation is based on a statistical narrow-band correlated-k analysis, whose parameters are deduced from the HITEMP line-by-line database. To improve computational efficiency, several methods are employed. A mixed analytical-numerical algorithm is described for the stiffness of the two-equation turbulence model and an alternating direction implicit pretreatment for the ill-conditioned matrix appearing in the coupled problem of flow and solid heat conduction. Moreover, an improved multigrid method and a symmetry plane treatment of the radiation transfer-energy equations are also introduced. Four numerical simulations are given to confirm the efficiency and accuracy of the numerical method. Finally, an account of the aerothermodynamics and infrared characteristics for two types of nozzles are presented. The infrared radiation intensity of the Chevron ejecting nozzle is clearly smaller than that of the common axisymmetric ejecting nozzle. All computations can be performed on a personal computer.

An isolated cylindrical void is located inside an incompressible nonlinear-elastic medium whose constitutive behaviour is governed by a neo-Hookean strain energy function. In-plane hydrostatic pressure is applied in the far-field so that the void changes its radius and an inhomogeneous region of deformation arises in the vicinity of the void. We consider scattering from the void in the deformed configuration due to an incident field (of small amplitude) generated by a horizontally polarized shear (SH) line source, a distance r0 (R0) away from the centre of the void in the deformed (undeformed) configuration. We show that the scattering coefficients of this scattered field are unaffected by the pre-stress (initial deformation). In particular, they depend not on the deformed void radius a or distance r0, but instead on the original void size A and original distance R0.