Atomistic/continuum coupling in computational materials science

Curtin, W.A.; Miller, Ronald Mellado

doi:10.1088/0965-0393/11/3/201

Cited by 505 publications

(397 citation statements)

References 71 publications

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“…The local quasicontinuum approximation has no direct relation to blending. In certain circumstances, the local/nonlocal interface arising in the quasicontinuum method can be viewed as the blending approach of Type II methods with a d − 1 dimensional interface; see [14]. Furthermore, the forces in the quasicontinuum method are derived from a global energy functional and obey Newton's third law (or equivalently, the conservation of linear momentum).…”

Section: Summary and Comparison Of Force-based Atc Blending Methodsmentioning

confidence: 99%

“…Despite tremendous increases in computational power, fully atomistic simulations on an entire model domain remain computationally infeasible for many applications of interest. As a result, attention has focused on hybrid schemes where in all regions with well-behaved solutions, the atomistic (microscopic) model is replaced by a (macroscopic) continuum model enabling a more efficient computational scheme (see [14,29,9] for general information). The main challenge is the synthesis of the two distinct models in a manner that minimizes, or altogether eliminates, undesirable artifacts such as ghost forces, unphysical solutions let alone supporting mathematical analysis.…”

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confidence: 99%

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Blending Methods for Coupling Atomistic and Continuum Models

Bochev¹,

Lehoucq²,

Parks³

et al. 2009

Multiscale Methods

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In this paper we review recent developments in blending methods for atomisticto-continuum (AtC) coupling in material statics problems. Such methods tie together atomistic and continuum models by using a bridge domain that connects the two models. There are several reasons why AtC coupling methods (of which blending methods are a subset) are important and have been subject to an increased interest in the recent years. Despite tremendous increases in computational power, fully atomistic simulations on an entire model domain remain computationally infeasible for many applications of interest. As a result, attention has focused on hybrid schemes where in all regions with well-behaved solutions, the atomistic (microscopic) model is replaced by a (macroscopic) continuum model enabling a more efficient computational scheme (see [14,29,9] for general information). The main challenge is the synthesis of the two distinct models in a manner that minimizes, or altogether eliminates, undesirable artifacts such as ghost forces, unphysical solutions let alone supporting mathematical analysis. Notable AtC coupling methods include the quasicontinuum method [39], the bridging scale decomposition [41], and [24] where atomistic and continuum models are overlapped (see the latter two references, and those mentioned above for numerous citations to the literature). The numerical analysis of AtC methods has lagged in comparison to the number of methods proposed; see the recent papers [2,3,17,31,26,27] for analyses of the quasicontinuum method.Blending methods couple atomistic/continuum modes via a dedicated blending, or bridge, region inserted between the atomistic and continuum subdomains. The atomistic and continuum models are tied together by using a suitable "continuity" condition (or balance law) for the atomistic and continuum positions or displacements in this region. A complicating factor is that the atomistic and (classical) continuum elastic models rely on nonlocal and local models of force interaction, respectively. In the (classical) elastic context, the "local force" is that exerted on a body by contact forces occurring on the surface (of the body). In contrast, in the atomistic model, forces are summed from atoms separated by a finite distance. The incompatibility arising from coupling local and nonlocal force models is intrinsic. The goal of our paper is threefold. First, we review how blending approaches attempt to ameliorate the various negative effects by relying on an interface between the two models. Second, we discuss the beginnings of a JFISH: "CHAP06" -2009/6/4 -17:33 -PAGE 166 -#2 166Blending methods for coupling atomistic and continuum models numerical analysis by discussing consistency of the resulting numerical schemes. Third, we suggest how the intrinsic limitation associated with coupling nonlocal and local mechanical theories may be avoided by replacing the classical elastic theory with a nonlocal elastic theory.The use of a bridge domain in blending methods bears a resemblance to conventional overlapping...

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Section: Summary and Comparison Of Force-based Atc Blending Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

Blending Methods for Coupling Atomistic and Continuum Models

Bochev¹,

Lehoucq²,

Parks³

et al. 2009

Multiscale Methods

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“…The atomic modeling has become an active research area since many practical problems involve microscopic features, such as dislocation and fracture dynamics of materials (see, e.g., [10,11,34,6,28,26]). To study these problems we are compelled to consider effects at the scale of lattice.…”

Section: Introductionmentioning

confidence: 99%

Numerical Studies of a Coarse-grained Approximation for Dynamics of an Atomic Chain

Lin

Petr

2007

Int J Mult Comp Eng

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In many applications materials are modeled by a large number of particles (or atoms) where each particle interacts with all others. Near or nearest-neighbor interaction is considered to be a good simplification of the full interaction in the engineering community. However, the resulting system is still too large to be solved using the existing computer power. In this paper we shall use the finite element and/or quasicontinuum idea to both position and velocity variables in order to reduce the number of degrees of freedom. The original and approximate particle systems are related to the discretization of the virtual internal bond model (continuum model). We focus more on the discrete system since the continuum description may not be physically complete as the stress-strain relation is not monotone and thus not necessarily well-posed. We provide numerical justification on how well the coarse-grained solution is close to the-fine grid solution in a temporal average sense.

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“…Although some early work attempted to parameterize stress-strain relationships in the far-field region with atomic potentials [20][21][22], more efficient considerations of selected atomistic effects on material behavior were achieved through the initial developments of the quasicontinuum theory [26][27][28] that employed hyperelastic constitutive behavior, derived from atomistic potentials, for the overlaying finite elements. In the subsequent decade, significant new developments in methodologies have improved the fidelity of atomistically informed, continuum multiscale computational methods [29][30][31].…”

Section: Introductionmentioning

confidence: 99%

Multiscale Modeling of Point and Line Defects in Cubic Lattices

Chung

Clayton

2007

Int J Mult Comp Eng

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing the burden, to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. REPORT DATE (DD-MM-YYYY) March 2008 REPORT TYPE Reprint DATES COVERED (From SPONSOR/MONITOR'S ACRONYM(S) 9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) SPONSOR/MONITOR'S REPORT NUMBER(S) DISTRIBUTION/AVAILABILITY STATEMENTApproved for public release; distribution is unlimited. SUPPLEMENTARY NOTESA reprint from the International Journal for Multiscale Computational Engineering, vol. 5, nos. 3 and 4, pp. 203-226, 2007. 14. ABSTRACT A multilength scale method based on asymptotic expansion homogenization (AEH) is developed to compute minimum energy configurations of ensembles of atoms at the fine length scale and the corresponding mechanical response of the material at the coarse length scale. This multiscale theory explicitly captures heterogeneity in microscopic atomic motion in crystalline materials, attributed, for example, to the presence of various point and line lattice defects. The formulation accounts for large deformations of nominally hyperelastic, monocrystalline solids. Unit cell calculations are performed to determine minimum energy configurations of ensembles of atoms of body-centered cubic tungsten in the presence of periodic arrays of vacancies and screw dislocations of line orientations [111] or [100]. Results of the theory and numerical implementation are verified versus molecular statics calculations based on conjugate gradient minimization (CGM) and are also compared with predictions from the local Cauchy-Born rule. For vacancy defects, the AEH method predicts the lowest system energy among the three methods, while computed energies are comparable between AEH and CGM for screw dislocations. Computed strain energies and defect energies (e.g., energies arising from local internal stresses and strains near defects) are used to construct and evaluate continuum energy functions for defective crystals parameterized via the vacancy density, the dislocation density tensor, and the generally incompatible lattice deformation gradient. For crystals with vacancies, a defect energy increasing linearly with vacancy density and applied elastic deformation is suggested, while for crystals with screw d...

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Atomistic/continuum coupling in computational materials science

Cited by 505 publications

References 71 publications

Blending Methods for Coupling Atomistic and Continuum Models

Blending Methods for Coupling Atomistic and Continuum Models

Numerical Studies of a Coarse-grained Approximation for Dynamics of an Atomic Chain

Multiscale Modeling of Point and Line Defects in Cubic Lattices

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