Mesh-free simulation of single-walled carbon nanotubes using higher order Cauchy–Born rule

A mesh-free computational framework is developed to study the deformation behavior of single-walled carbon nanotubes (SWCNTs) by considering the effect of the second-order deformation gradient. The analysis is based on a hyper-elastic constitutive model derived from the higher order Cauchy–Born rule, in which the atomic-scale deformed lattice vectors are calculated with both the first- and second-order deformation gradients. Within the theoretical scheme of the higher order Cauchy–Born rule, the structural properties of SWCNTs and the constitutive response of the system are determined by minimizing the energy of the representative cell. The compression and torsion tests of SWCNTs are numerically simulated with the developed method. The numerical computations reveal that a less amount of mesh-free nodes can provide a good simulation for the homogeneous deformation stage, and the buckling pattern can be truly displayed with the application of the increasing amount of nodes.     

Buckling analysis of carbon nanotubes by a mixed atomistic and continuum model

A mixed atomistic and continuum model is applied to carbon nanotubes, in order to study their buckling behavior. Herein, the term “atomistic” refers to the underlying constitutive model that is formulated on the basis of interatomic potentials, whereas “continuum” means the application of the Cauchy–Born rule, which links the bond vectors before and after deformation via the deformation gradient of the continuum. Because the bond vectors are not infinitesimal and the continuum is modeled as surface, the Cauchy–Born rule has to be appropriately adapted to crystalline sheets. This is done via an exponential mapping in a new and surprisingly simple form such that in the analysis the current configuration has never to be left. The numerical buckling analysis of carbon nanotubes using the mixed atomistic and continuum model is carried out by means of the finite element method. For this purpose, the linearization of the equilibrium equations is provided.     

Mesh‐free simulation of ductile fracture

This paper is concerned with mesh‐free simulations of crack growth in ductile materials, which is a major technical difficulty in computational mechanics. The so‐called reproducing kernel particle method, which is a member of the mesh‐free method family, is used together with the Gurson–Tvergaard–Needleman constitutive model for simulation of ductile fracture. A study has been carried out to compare the proposed mesh‐free simulation with the available experimental results and previous finite element simulations for crack propagation in a three‐point‐bending steel specimen. The results show that the mesh‐free simulation agrees well with experimental results, and it is confirmed that the proposed method provides a convenient and yet accurate means for simulation of ductile fracture. Copyright © 2004 John Wiley & Sons, Ltd.     

Parallel computing of high‐speed compressible flows using a node‐based finite‐element method

An efficient parallel computing method for high‐speed compressible flows is presented. The numerical analysis of flows with shocks requires very fine computational grids and grid generation requires a great deal of time. In the proposed method, all computational procedures, from the mesh generation to the solution of a system of equations, can be performed seamlessly in parallel in terms of nodes. Local finite‐element mesh is generated robustly around each node, even for severe boundary shapes such as cracks. The algorithm and the data structure of finite‐element calculation are based on nodes, and parallel computing is realized by dividing a system of equations by the row of the global coefficient matrix. The inter‐processor communication is minimized by renumbering the nodal identification number using ParMETIS. The numerical scheme for high‐speed compressible flows is based on the two‐step Taylor–Galerkin method. The proposed method is implemented on distributed memory systems, such as an Alpha PC cluster, and a parallel supercomputer, Hitachi SR8000. The performance of the method is illustrated by the computation of supersonic flows over a forward facing step. The numerical examples show that crisp shocks are effectively computed on multiprocessors at high efficiency. Copyright © 2003 John Wiley & Sons, Ltd.     

Non‐linear version of stabilized conforming nodal integration for Galerkin mesh‐free methods

A stabilized conforming (SC) nodal integration, which meets the integration constraint in the Galerkin mesh‐free approximation, is generalized for non‐linear problems. Using a Lagrangian discretization, the integration constraints for SC nodal integration are imposed in the undeformed configuration. This is accomplished by introducing a Lagrangian strain smoothing to the deformation gradient, and by performing a nodal integration in the undeformed configuration. The proposed method is independent to the path dependency of the materials. An assumed strain method is employed to formulate the discrete equilibrium equations, and the smoothed deformation gradient serves as the stabilization mechanism in the nodally integrated variational equation. Eigenvalue analysis demonstrated that the proposed strain smoothing provides a stabilization to the nodally integrated discrete equations. By employing Lagrangian shape functions, the computation of smoothed gradient matrix for deformation gradient is only necessary in the initial stage, and it can be stored and reused in the subsequent load steps. A significant gain in computational efficiency is achieved, as well as enhanced accuracy, in comparison with the mesh‐free solution using Gauss integration. The performance of the proposed method is shown to be quite robust in dealing with non‐uniform discretization. Copyright © 2002 John Wiley & Sons, Ltd.     

Convergence and stabilization of stress‐point integration in mesh‐free and particle methods

Stress‐point integration provides significant reductions in the computational effort of mesh‐free Galerkin methods by using fewer integration points, and thus facilitates the use of mesh‐free methods in applications where full integration would be prohibitively expensive. The influence of stress‐point integration on the convergence and stability properties of mesh‐free methods is studied. It is shown by numerical examples that for regular nodal arrangements, good rates of convergence can be achieved. For non‐uniform nodal arrangements, stress‐point integration is associated with a mild instability which is manifested by small oscillations. Addition of stabilization improves the rates of convergence significantly. The stability properties are investigated by an eigenvalue study of the Laplace operator. It is found that the eigenvalues of the stress‐point quadrature models are between those of full integration and nodal integration. Stabilized stress‐point integration is proposed in order to improve convergence and stability properties. Copyright © 2007 John Wiley & Sons, Ltd.     

High‐order finite volume schemes on unstructured grids using moving least‐squares reconstruction. Application to shallow water dynamics

This paper introduces the use of moving least‐squares (MLS) approximations for the development of high‐order finite volume discretizations on unstructured grids. The field variables and their successive derivatives can be accurately reconstructed using this mesh‐free technique in a general nodal arrangement. The methodology proposed is used in the construction of two numerical schemes for the shallow water equations on unstructured grids: a centred Lax–Wendroff method with added shock‐capturing dissipation, and a Godunov‐type upwind scheme, with linear and quadratic reconstructions. This class of mesh‐free techniques provides a robust and general approximation framework which represents an interesting alternative to the existing procedures, allowing, in addition, an accurate computation of the viscous fluxes. Copyright © 2005 John Wiley & Sons, Ltd.     

Mismatching refinement with domain decomposition for the analysis of steady‐state metal forming process

The finite element analysis of three‐dimensional metal forming processes is generally subject to large computational burden due to its non‐linearity. For economic computation, the mismatching refinement, an efficient domain decomposition method with different mesh density for each subdomain, is developed in the present study. A modified velocity alternating scheme for the interface treatment is proposed in order to obtain good convergence and accuracy in the mismatching refinement. As a numerical example, the analysis of the axisymmetric extrusion processes is carried out. The results are discussed for the various velocity update schemes and for the variation of the length of overlapped region. The three‐dimensional extrusion processes for a rectangular section and an E‐section are analysed in order to verify the effectiveness of the proposed method. Comparing the results with those of the conventional method of full region analysis, the accuracy and the computational efficiency of the proposed method are then discussed. Copyright © 2000 John Wiley & Sons, Ltd.     

Multi‐scale modeling of surface effects in nano‐materials with temperature‐related Cauchy‐Born hypothesis via the modified boundary Cauchy‐Born model

In nano‐structures, the influence of surface effects on the properties of material is highly important because the ratio of surface to volume at the nano‐scale level is much higher than that of the macro‐scale level. In this paper, a novel temperature‐dependent multi‐scale model is presented based on the modified boundary Cauchy‐Born (MBCB) technique to model the surface, edge, and corner effects in nano‐scale materials. The Lagrangian finite element formulation is incorporated into the heat transfer analysis to develop the thermo‐mechanical finite element model. The temperature‐related Cauchy‐Born hypothesis is implemented by using the Helmholtz free energy to evaluate the temperature effect in the atomistic level. The thermo‐mechanical multi‐scale model is applied to determine the temperature related characteristics at the nano‐scale level. The first and second derivatives of free energy density are computed using the first Piola‐Kirchhoff stress and tangential stiffness tensor at the macro‐scale level. The concept of MBCB is introduced to capture the surface, edge, and corner effects. The salient point of MBCB model is the definition of radial quadrature used at the surface, edge, and corner elements as an indicator of material behavior. The characteristics of quadrature are derived by interpolating the data from the atomic level laid in a circular support around the quadrature in a least‐square approach. Finally, numerical examples are modeled using the proposed computational algorithm, and the results are compared with the fully atomistic model to illustrate the performance of MBCB multi‐scale model in the thermo‐mechanical analysis of metallic nano‐scale devices. Copyright © 2013 John Wiley & Sons, Ltd.     

Adaptive Kronrod–Patterson integration of non‐linear finite element matrices

Efficient simulation of unsaturated moisture flow in porous media is of great importance in many engineering fields. The highly non‐linear character of unsaturated flow typically gives sharp moving moisture fronts during wetting and drying of materials with strong local moisture permeability and capacity variations as result. It is shown that these strong variations conflict with the common preference for low‐order numerical integration in finite element simulations of unsaturated moisture flow: inaccurate numerical integration leads to errors that are often far more important than errors from inappropriate discretization. In response, this article develops adaptive integration, based on nested Kronrod–Patterson–Gauss integration schemes: basically, the integration order is adapted to the locally observed grade of non‐linearity. Adaptive integration is developed based on a standard infiltration problem, and it is demonstrated that serious reductions in the numbers of required integration points and discretization nodes can be obtained, thus significantly increasing computational efficiency. The multi‐dimensional applicability is exemplified with two‐dimensional wetting and drying applications. While developed for finite element unsaturated moisture transfer simulation, adaptive integration is similarly applicable for other non‐linear problems and other discretization methods, and whereas perhaps outperformed by mesh‐adaptive techniques, adaptive integration requires much less implementation and computation. Both techniques can moreover be easily combined. Copyright © 2009 John Wiley & Sons, Ltd.     

A particle‐in‐cell solution to the silo discharging problem

The problem of flow of a granular material during the process of discharging a silo is considered in the present paper. The mechanical behaviour of the material is described by the use of the model of the elastic–plastic solid with the Drucker–Prager yield condition and the non‐associative flow rule. The phenomenon of friction between the stored material and the silo walls is taken into account—the Coulomb model of friction is used in the analysis. The problem is analysed by means of the particle‐in‐cell method—a variant of the finite element method which enables to solve the pertinent equations of motion on an arbitrary computational mesh and trace state variables at points of the body chosen independently of the mesh. The method can be regarded as an arbitrary Lagrangian–Eulerian formulation of the finite element method, and overcomes the main drawback of the updated Lagrangian formulation of FEM related to mesh distortion. The entire process of discharging a silo can be analysed by this approach. The dynamic problem is solved by the use of the explicit time‐integration scheme. Several numerical examples are included. The plane strain and axisymmetric problems are solved for silos with flat bottoms and conical hoppers. Some results are compared with experimental ones. Copyright © 1999 John Wiley & Sons, Ltd.     

Mesh‐free radial point interpolation method for the buckling analysis of Mindlin plates subjected to in‐plane point loads

In this paper, a mesh‐free approach is employed for buckling analysis of Mindlin plates that are subjected to in‐plane point loads. The radial point interpolation method (RPIM) is used to approximate displacements based on nodes. Variational forms of the system equations are established. Two‐step solution procedures are implemented. The non‐uniform pre‐stress distribution of plate is first obtained using the RPIM based on a two‐dimensional (2D) elastic plane stress problem. This predetermined non‐uniform pre‐stress distribution is then used to compute buckling loads of plate using the RPIM based on Mindlin's plate assumption. The RPIM can easily handle any number and location of nodes in the plate domain for a desired computational accuracy without major difficulties in solving the initial stresses and buckling loads. Numerical examples considered here include circular and rectangular Mindlin plates that are subjected to in‐plane uniform and point loads with different aspect ratios and boundary conditions. The present results are validated against the available analytical and numerical solutions. Copyright © 2004 John Wiley & Sons, Ltd.     

An efficient integration technique for the voxel‐based finite cell method

The finite cell method is a fictitious domain approach based on hierarchical Ansatz spaces of higher order. The method avoids time‐consuming and often error‐prone mesh‐generation and favorably exploits Cartesian grids to embed structures of complex geometry in a simple‐shaped computational domain thus shifting parts of the computational effort from mesh generation to the computation within the embedding finite cells of regular shape. This paper presents an effective integration approach for voxel‐based models of linear elasticity that drastically reduces the computational effort on cell level. The applied strategy allows the pre‐computation of an essential part of the cell matrices and vectors of higher order, representing stiffness and load, respectively. Several benchmark problems show the potential of the proposed method in particular for heterogeneous material properties as common in biomedical applications based on computer tomography scans. The applied strategy ensures a fast computation for time‐critical simulations and even allows user‐interactive simulations for models of moderate size at a high level of accuracy. Copyright © 2012 John Wiley & Sons, Ltd.     

Finite element methods for the non‐linear mechanics of crystalline sheets and nanotubes

The formulation and finite element implementation of a finite deformation continuum theory for the mechanics of crystalline sheets is described. This theory generalizes standard crystal elasticity to curved monolayer lattices by means of the exponential Cauchy–Born rule. The constitutive model for a two‐dimensional continuum deforming in three dimensions (a surface) is written explicitly in terms of the underlying atomistic model. The resulting hyper‐elastic potential depends on the stretch and the curvature of the surface, as well as on internal elastic variables describing the rearrangements of the crystal within the unit cell. Coarse grained calculations of carbon nanotubes (CNTs) are performed by discretizing this continuum mechanics theory by finite elements. A smooth discrete representation of the surface is required, and subdivision finite elements, proposed for thin‐shell analysis, are used. A detailed set of numerical experiments, in which the continuum/finite element solutions are compared to the corresponding full atomistic calculations of CNTs, involving very large deformations and geometric instabilities, demonstrates the accuracy of the proposed approach. Simulations for large multi‐million systems illustrate the computational savings which can be achieved. Copyright © 2003 John Wiley & Sons, Ltd.     

A finite‐volume particle‐in‐cell method for the numerical treatment of Maxwell‐Lorentz equations on boundary‐fitted meshes

A new conceptual framework solving numerically the time‐dependent Maxwell–Lorentz equations on a non‐rectangular quadrilateral mesh in two space dimensions is presented. Beyond a short review of the applied particle treatment based on the particle‐in‐cell method, a finite‐volume scheme for the numerical approximation of the Maxwell equations is introduced using non‐rectangular quadrilateral grid arrangements. The coupling of a high‐resolution FV Maxwell solver with the PIC method is a new approach in the context of self‐consistent charged particle simulation in electromagnetic fields. Furthermore, first simulation results of the time‐dependent behaviour of an externally applied‐B ion diode developed at the Forschungszentrum in Karlsruhe are presented. Copyright © 1999 John Wiley & Sons, Ltd.     

Stability and size-dependency of temperature-related Cauchy–Born hypothesis

In continuum mechanics, the constitutive models are usually based on the Cauchy–Born (CB) hypothesis which seeks the intrinsic characteristics of the material via the atomistic information and it is valid in small deformation. The main purpose of this paper is to investigate the temperature effect on the stability and size-dependency of Cauchy–Born hypothesis. Three-dimensional temperature-related Cauchy–Born formulations are developed for crystalline structure and the stability and size-dependency of temperature-related Cauchy–Born hypothesis are investigated by means of direct comparison between atomistic and continuous mediums. In order to control the temperature effect, the Nose–Hoover thermostat is employed. Since the Helmholtz free energy is temperature dependent; the first Piola–Kirchhoff stresses are explicitly computed as the first derivative of the Helmholtz free energy density to the deformation gradient. It is numerically shown that the validity surfaces become smaller at higher temperature, which is significant in larger specimen. It is also presented that the material stability decreases with increasing the ambient temperature.     

A cut‐cell non‐conforming Cartesian mesh method for compressible and incompressible flow

This paper details a multigrid‐accelerated cut‐cell non‐conforming Cartesian mesh methodology for the modelling of inviscid compressible and incompressible flow. This is done via a single equation set that describes sub‐, trans‐, and supersonic flows. Cut‐cell technology is developed to furnish body‐fitted meshes with an overlapping mesh as starting point, and in a manner which is insensitive to surface definition inconsistencies. Spatial discretization is effected via an edge‐based vertex‐centred finite volume method. An alternative dual‐mesh construction strategy, similar to the cell‐centred method, is developed. Incompressibility is dealt with via an artificial compressibility algorithm, and stabilization achieved with artificial dissipation. In compressible flow, shocks are captured via pressure switch‐activated upwinding. The solution process is accelerated with full approximation storage (FAS) multigrid where coarse meshes are generated automatically via a volume agglomeration methodology. This is the first time that the proposed discretization and solution methods are employed to solve a single compressible–incompressible equation set on cut‐cell Cartesian meshes. The developed technology is validated by numerical experiments. The standard discretization and alternative methods were found equivalent in accuracy and computational cost. The multigrid implementation achieved decreases in CPU time of up to one order of magnitude. Copyright © 2007 John Wiley & Sons, Ltd.