An embedded statistical method for coupling molecular dynamics and finite element analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with finite element (FE) nodes at their common interface, necessarily requiring that the FE mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modelling to two‐dimensional material domains due to difficulties in simulating full three‐dimensional material processes. In the present work, a new approach to MD–FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and FE nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. Thus, the method lends itself for use with any FEM or MD code. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three‐dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied. Published in 2009 by John Wiley & Sons, Ltd.     

A bridging domain and strain computation method for coupled atomistic–continuum modelling of solids

We present a multiscale method that couples atomistic models with continuum mechanics. The method is based on an overlapping domain‐decomposition scheme. Constraints are imposed by a Lagrange multiplier method to enforce displacement compatibility in the overlapping subdomain in which atomistic and continuum representations overlap. An efficient version of the method is developed for cases where the continuum can be modelled as a linear elastic material. An iterative scheme is utilized to optimize the coupled configuration. Conditions for the regularity of the constrained matrices are determined. A method for computing strain in atomistic models and handshake domains is formulated based on a moving least‐square approximation which includes both extensional and angle‐bending terms. It is shown that this method exactly computes the linear strain field. Applications to the fracture of defected single‐layer atomic sheets and nanotubes are given. Copyright © 2006 John Wiley & Sons, Ltd.     

Bridging domain methods for coupled atomistic–continuum models with L2 or H1 couplings

A bridging domain method for coupled atomistic–continuum models is proposed that enables to compare various coupling terms. The approach does not require the finite element mesh to match the lattice spacing of the atomic model. It is based on an overlapping domain decomposition method that makes use of Lagrange multipliers and weight functions in the coupling zone in order to distribute the energy between the two competing models. Two couplings are investigated. The L² coupling enforces the continuity of displacements between the two models directly. The H¹ coupling involves the definition of a strain measure. For this purpose, a moving least‐square interpolant of the atomic displacement is defined. The choice of the weight functions is studied. Patch tests and a graphene sheet with a crack are studied. It is shown that both continuous and discontinuous weight functions can be used with the H¹ coupling whereas the L² coupling requires continuous weight functions. For the examples developed herein, the L² coupling produces less error in the zone of interest. The flexibility of the H¹ coupling with constant weight function may be beneficial but the results may be affected depending on the topology of the bridging zone. Copyright © 2008 John Wiley & Sons, Ltd.     

Multiscale coupling using a finite element framework at finite temperature

This paper presents the formulation and application of a multiscale methodology that couples three domains using a finite element framework. The proposed method efficiently models atomistic systems by decomposing the system into continuum, bridging, and atomistic domains. The atomistic and bridging domains are solved using a combined finite element–molecular mechanics simulation where the system is discretized into atom/nodal centric elements based on the atomic scale finite element method. Coupling between the atomistic domain and continuum domain is performed through the bridging cells, which contain locally formulated atoms whose displacements are mapped to the nodes of the bridging cell elements. The method implements a temperature‐dependent potential for finite temperature simulations. Validation and demonstration of the methodology are provided through three case studies: displacement in a one‐dimensional chain, stress around nanoscale voids, and fracture. From these studies differences between multiscale and fully atomistic simulations were very small with the simulation time of the proposed methodology being approximately a tenth of the time of the fully atomistic model. Copyright © 2012 John Wiley & Sons, Ltd.     

A coupled molecular dynamics and extended finite element method for dynamic crack propagation

A multiscale method is presented which couples a molecular dynamics approach for describing fracture at the crack tip with an extended finite element method for discretizing the remainder of the domain. After recalling the basic equations of molecular dynamics and continuum mechanics, the discretization is discussed for the continuum subdomain where the partition‐of‐unity property of finite element shape functions is used, since in this fashion the crack in the wake of its tip is naturally modelled as a traction‐free discontinuity. Next, the zonal coupling method between the atomistic and continuum models is recapitulated. Finally, it is discussed how the stress has been computed in the atomic subdomain, and a two‐dimensional computation is presented of dynamic fracture using the coupled model. The result shows multiple branching, which is reminiscent of recent results from simulations on dynamic fracture using cohesive‐zone models. Copyright © 2009 John Wiley & Sons, Ltd.     

Application of the higher‐order Cauchy–Born rule in mesh‐free continuum and multiscale simulation of carbon nanotubes

This paper investigates the application of a recently proposed higher‐order Cauchy–Born rule in the continuum simulation and multiscale analysis of carbon nanotubes (CNTs). A mesh‐free computational framework is developed to implement the numerical computation of the hyper‐elastic constitutive model that is derived from the higher‐order Cauchy–Born rule. The numerical computation reveals that the buckling pattern of a single‐walled carbon nanotube (SWCNT) can be accurately displayed by taking into consideration the second‐order deformation gradient, and fewer mesh‐free nodes can provide a good simulation of homogeneous deformation. The bridging domain method is employed to couple the developed mesh‐free method and the atomistic simulation. The coupling method is used to simulate the bending buckling of an SWCNT and the tensile failure of an SWCNT with a single‐atom vacancy defect, and good computational results are obtained. Copyright © 2008 John Wiley & Sons, Ltd.     

Non‐reflecting boundary conditions for atomistic,continuum and coupled atomistic/continuum simulations

We present a method to numerically calculate a non‐reflecting boundary condition which is applicable to atomistic, continuum and coupled multiscale atomistic/continuum simulations. The method is based on the assumption that the forces near the domain boundary can be well represented as a linear function of the displacements, and utilizes standard Laplace and Fourier transform techniques to eliminate the unnecessary degrees of freedom. The eliminated degrees of freedom are accounted for in a time‐history kernel that can be calculated for arbitrary crystal lattices and interatomic potentials, or regular finite element meshes using an automated numerical procedure. The new theoretical developments presented in this work allow the application of the method to non‐nearest neighbour atomic interactions; it is also demonstrated that the identical procedure can be used for finite element and mesh‐free simulations. We illustrate the effectiveness of the method on a one‐dimensional model problem, and calculate the time‐history kernel for FCC gold using the embedded atom method (EAM). Copyright © 2005 John Wiley & Sons, Ltd.     

Elastic crack propagation model for crystalline solids using a self-consistent coupled atomistic–continuum framework

Deformation and failure processes of crystalline materials are governed by complex phenomena at multiple scales. It is necessary to couple these scales for physics-based modeling of these phenomena, while overcoming limitations of modeling at individual scales. To address this issue, this paper develops self-consistent elastic constitutive and crack propagation relations of crystalline materials containing atomic scale cracks, from observations made in a concurrent multi-scale simulation system coupling atomistic and continuum domain models. The concurrent multi-scale model incorporates a finite temperature atomistic region containing the crack, a continuum region represented by a self-consistent crystal elasticity constitutive model, and a handshaking interphase region. Atomistic modeling is done by the molecular dynamics code LAMMPS, while continuum modeling is conducted by the finite element method. For single crystal nickel a nonlinear and nonlocal crystal elasticity constitutive relation is derived, consistent with the atomic potential function. An efficient, staggered solution scheme with parallel implementation is designed for the coupled problem. The atomistic–continuum coupling is achieved by enforcing geometric compatibility and force equilibrium in the interphase region. Quantitative analyses of the crack propagation process focuses on size dependence, strain energy release rate, crack propagation rate and degradation of the local stiffness. The self-consistent constitutive and crack propagation relations, derived from the concurrent model simulation results are validated by comparing results from the concurrent and full FE models. Excellent accuracy and enhanced efficiency are observed in comparison with pure MD and concurrent model results.     

A continuum‐to‐atomistic bridging domain method for composite lattices

The bridging domain method is an overlapping domain decomposition approach for coupling finite element continuum models and molecular mechanics models. In this method, the total energy is decomposed into atomistic and continuum parts by complementary weight functions applied to each part of the energy in the coupling domain. To enforce compatibility, the motions of the coupled atoms are constrained by the continuum displacement field using Lagrange multipliers. For composite lattices, this approach is suboptimal because the internal modes of the lattice are suppressed by the homogeneous continuum displacement field in the coupling region. To overcome this difficulty, we present a relaxed bridging domain method. In this method, the atom set is divided into primary and secondary atoms; the relative motions between them are often called the internal modes. Only the primary atoms are constrained in the coupling region, which succeed in allowing these internal modes to fully relax. Several one‐ and two‐dimensional examples are presented, which demonstrate improved accuracy over the standard bridging domain method. Copyright © 2009 John Wiley & Sons, Ltd.     

Adaptive atomistic‐to‐continuum modeling of propagating defects

An adaptive atomistic‐to‐continuum method is presented for modeling the propagation of material defects. This method extends the bridging domain method to allow the atomic domain to dynamically conform to the evolving defect regions during a simulation, without introducing spurious oscillations and without requiring mesh refinement. The atomic domain expands as defects approach the bridging domain method coupling domain by fine graining nearby finite elements into equivalent atomistic subdomains. Additional algorithms coarse grain portions of the atomic domain to the continuum scale, reducing the degrees of freedom, when the atomic displacements in a subdomain can be approximated by FEM or extended FEM elements to within a certain homogeneity tolerance. The extended FEM approximations are created by fitting the broken inter‐atomic bonds of fractured surfaces and dislocation slip planes. Because atomic degrees of freedom are maintained only where needed for each timestep, the solution retains the advantages of multiscale modeling, with a reduced computational cost compared with other multiscale methods. Copyright © 2012 John Wiley & Sons, Ltd.     

A nonlocal multiscale discrete‐continuum model for predicting mechanical behavior of granular materials

A three‐dimensional nonlocal multiscale discrete‐continuum model has been developed for modeling mechanical behavior of granular materials. In the proposed multiscale scheme, we establish an information‐passing coupling between the discrete element method, which explicitly replicates granular motion of individual particles, and a finite element continuum model, which captures nonlocal overall responses of the granular assemblies. The resulting multiscale discrete‐continuum coupling method retains the simplicity and efficiency of a continuum‐based finite element model, while circumventing mesh pathology in the post‐bifurcation regime by means of staggered nonlocal operator. We demonstrate that the multiscale coupling scheme is able to capture the plastic dilatancy and pressure‐sensitive frictional responses commonly observed inside dilatant shear bands, without employing a phenomenological plasticity model at a macroscopic level. In addition, internal variables, such as plastic dilatancy and plastic flow direction, are now inferred directly from granular physics, without introducing unnecessary empirical relations and phenomenology. The simple shear and the biaxial compression tests are used to analyze the onset and evolution of shear bands in granular materials and sensitivity to mesh density. The robustness and the accuracy of the proposed multiscale model are verified in comparisons with single‐scale benchmark discrete element method simulations. Copyright © 2015 John Wiley & Sons, Ltd.     

Bridging cell multiscale modeling of fatigue crack growth in fcc crystals

The previously developed bridging cell method for modeling coupled continuum/atomistic systems at finite temperature is used to model fatigue crack growth in single crystal nickel under two crystal orientations at different temperatures. The method is expanded to implement a temperature‐dependent embedded atom method potential for finite temperature simulations avoiding time‐scale restrictions associated with small timesteps. Results for the fatigue simulation were compared with respect to deformation behavior, stress distribution, and crack length. Results showed very different crack growth mechanisms between the two crystal orientations as well as reduced resistance to crack growth with increased temperature. Copyright © 2015 John Wiley & Sons, Ltd.     

Boundary element formulation for plane problems in couple stress elasticity

Couple‐stresses are introduced to account for the microstructure of a material within the framework of continuum mechanics. Linear isotropic versions of such materials possess a characteristic material length l that becomes increasingly important as problem dimensions shrink to that level (e.g., as the radius a of a critical hole reduces to a size comparable to l). Consequently, this size‐dependent elastic theory is essential to understand the behavior at micro‐ and nano‐scales and to bridge the atomistic and classical continuum theories. Here we develop an integral representation for two‐dimensional boundary value problems in the newly established fully determinate theory of isotropic couple stress elastic media. The resulting boundary‐only formulation involves displacements, rotations, force‐tractions and moment‐tractions as primary variables. Details on the corresponding numerical implementation within a boundary element method are then provided, with emphasis on kernel singularities and numerical quadrature. Afterwards the new formulation is applied to several computational examples to validate the approach and to explore the consequences of size‐dependent couple stress elasticity. Copyright © 2011 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.     

Energy conservation of atomistic/continuum coupling

The efficient and accurate coupling of two dissimilar domains presents a major challenge, especially when wave propagation is considered. Overlap coupling methods are promising in the sense that spurious wave reflections can be avoided and loss of energy due to the coupling scheme can be minimized. However, the conservation properties and the proper physical representation of the forces depend on the precise formulation of the algorithm for coupling such dissimilar models. This is unlike that of coupling similar domains. We will demonstrate this with the help of numerical studies in continuum‐to‐continuum coupling and continuum‐to‐discrete coupling. Copyright © 2009 John Wiley & Sons, Ltd.     

Automatic adaptivity in the fully nonlocal quasicontinuum method for coarse‐grained atomistic simulations

The quasicontinuum (QC) method is a concurrent scale‐bridging technique that extends atomistic accuracy to significantly larger length scales by reducing the full atomic ensemble to a small set of representative atoms and using interpolation to recover the motion of all lattice sites where full atomistic resolution is not necessary. While traditional QC methods thereby create interfaces between fully resolved and coarse‐grained regions, the recently introduced fully nonlocal QC framework does not fundamentally differentiate between atomistic and coarsened domains. Adding adaptive refinement enables us to tie atomistic resolution to evolving regions of interest such as moving defects. However, model adaptivity is challenging because large particle motion is described based on a reference mesh (even in the atomistic regions). Unlike in the context of, for example, finite element meshes, adaptivity here requires that (i) all vertices lie on a discrete point set (the atomic lattice), (ii) model refinement is performed locally and provides sufficient mesh quality, and (iii) Verlet neighborhood updates in the atomistic domain are performed against a Lagrangian mesh. With the suite of adaptivity tools outlined here, the nonlocal QC method is shown to bridge across scales from atomistics to the continuum in a truly seamless fashion, as illustrated for nanoindentation and void growth. Copyright © 2016 John Wiley & Sons, Ltd.     

Concurrently coupled atomistic and XFEM models for dislocations and cracks

A method for the modeling of dislocations and cracks by atomistic/continuum models is described. The methodology combines the extended finite element method with the bridging domain method (BDM). The former is used to model crack surfaces and slip planes in the continuum, whereas the BDM is used to link the atomistic models with the continuum. The BDM is an overlapping domain decomposition method in which the atomistic and continuum energies are blended so that their contributions decay to their boundaries on the overlapping subdomain. Compatibility between the continua and atomistic domains is enforced by a continuous Lagrange multiplier field. The methodology allows for simulations with atomistic resolution near crack fronts and dislocation cores while retaining a continuum model in the remaining part of the domain and so a large reduction in the number of atoms is possible. It is applied to the modeling of cracks and dislocations in graphene sheets. Energies and energy distributions compare very well with direct numerical simulations by strictly atomistic models. Copyright © 2008 John Wiley & Sons, Ltd.     

Consistent coupling of beam and shell models for thermo‐elastic analysis

In this paper, the finite element formulation of a transition element for consistent coupling between shell and beam finite element models of thin‐walled beam‐like structures in thermo‐elastic problems is presented. Thin‐walled beam‐like structures modelled only with beam elements cannot be used to study local stress concentrations or to provide local mechanical or thermal boundary conditions. For this purpose, the structure has to be modelled using shell elements. However, computations using shell elements are a lot more expensive as compared to beam elements. The finite element model can be more efficient when the shell elements are used only in regions where the local effects are to be studied or local boundary conditions have to be provided. The remaining part of the structure can be modelled with beam elements. To couple these two models (i.e. shell and beam models) at transitional cross‐sections, transition elements are derived here for thermo‐elastic problems. The formulation encloses large displacement and rotational behaviour, which is important in case of thin‐walled beam‐like structures. Copyright © 2004 John Wiley & Sons, Ltd.     

A locking‐free selective smoothed finite element method using tetrahedral and triangular elements with adaptive mesh rezoning for large deformation problems

A novel finite element (FE) formulation with adaptive mesh rezoning for large deformation problems is proposed. The proposed method takes the advantage of the selective smoothed FE method (S‐FEM), which has been recently developed as a locking‐free FE formulation with strain smoothing technique. We adopt the selective face‐based smoothed/node‐based smoothed FEM (FS/NS‐FEM‐T4) and edge‐based smoothed/node‐based smoothed FEM (ES/NS‐FEM‐T3) basically but modify them partly so that our method can handle any kind of material constitutive models other than elastic models. We also present an adaptive mesh rezoning method specialized for our S‐FEM formulation with material constitutive models in total form. Because of the modification of the selective S‐FEMs and specialization of adaptive mesh rezoning, our method is locking‐free for severely large deformation problems even with the use of tetrahedral and triangular meshes. The formulation details for static implicit analysis and several examples of analysis of the proposed method are presented in this paper to demonstrate its efficiency. Copyright © 2014 John Wiley & Sons, Ltd.