Stability of a force-based hybrid method with planar sharp interface

DOI10.1137/130904843MaRDI QIDQ2927843zbMATH OpenOpenAlexFDO

Authors Pingbing Ming, Jianfeng Lu

Publication date 4 November 2014

Published in SIAM Journal on Numerical Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1212.3643

zbMATH Keywords

atomistic-to-continuumCauchy-Born elasticity modelconvergenceforce-based couplingmultiscale methodnonlinear elliptic finite difference systemsstabilitytruncated Lennard-Jones potential

Mathematics Subject Classification ID

Nonlinear elliptic equations (35J60) Finite difference methods for boundary value problems involving PDEs (65N06) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Nonlinear elasticity (74B20) Finite difference methods applied to problems in solid mechanics (74S20)

Abstract: We study a force-based hybrid method that couples atomistic model with Cauchy-Born elasticity model with sharp transition interface. We identify stability conditions that guarantee the convergence of the hybrid scheme to the solution of the atomistic model with second order accuracy, as the ratio between lattice parameter and the characteristic length scale of the deformation tends to zero. Convergence is established for hybrid schemes with planar sharp interface for system without defects, with general finite range atomistic potential and simple lattice structure. The key ingredient of the proof is regularity and stability analysis of elliptic systems of difference equations. We apply the results to atomistic-to-continuum scheme for a 2D triangular lattice with planar interface.

Review text

The authors study a force-based hybrid method which couples an atomistic model with a Cauchy-Born elasticity model with sharp transition interface, i.e., there is no buffer region or transition between the atomistic and continuum regions. The regularity estimates up to the boundary for nonlinear elliptic finite difference systems are used to prove the linearized \(H^2\)-stability and convergence of the atomistic-to-continuum hybrid method. The convergence is established for hybrid schemes with planar sharp interface for systems without defects, with general finite range atomistic potential and simple lattice structure. The results are applied to some concrete examples of the atomistic-to-continuum hybrid method: triangular lattice with harmonic interaction and triangular lattice with truncated Lennard-Jones potential.

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• An efficient multigrid strategy for large-scale molecular mechanics optimization
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• Analysis of geometrically consistent schemes with finite range interaction
• Blended ghost force correction method for 3D crystalline defects
• An atomistic/continuum coupling method using enriched bases
• Adaptive quasicontinuum methods and simulations for crystal defects with a theory based unified a posteriori error estimate

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