Consistent energy-based atomistic/continuum coupling for two-body potentials in three dimensions

DOI10.1137/110844544MaRDI QIDQ2909298zbMATH OpenOpenAlexFDO

Authors Alexander V. Shapeev

Publication date 30 August 2012

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1108.2991

Mathematics Subject Classification ID

Statics (70C20) Micromechanical theories (74A60) Crystalline structure (74E15) Energy minimization in equilibrium problems in solid mechanics (74G65)

Abstract: Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled energy whose minimizers are free from uncontrollable errors on the atomistic/continuum interface. In this paper a consistent coupling in three dimensions is proposed. The main achievement of this work is to identify and efficiently treat a modified Cauchy-Born continuum model which can be coupled to the exact atomistic model. The convergence and stability of the method is confirmed with numerical tests.

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Cited in

(20)

• Force-based atomistic/continuum blending for multilattices
• Energy-based atomistic-to-continuum coupling without ghost forces
• An efficient multigrid strategy for large-scale molecular mechanics optimization
• Finite element analysis of Cauchy-Born approximations to atomistic models
• Consistent energy-based atomistic/continuum coupling for two-body potentials in one and two dimensions
• A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
• Analysis of boundary conditions for crystal defect atomistic simulations
• A Quasi-nonlocal Coupling Method for Nonlocal and Local Diffusion Models
• Approximation of crystalline defects at finite temperature
• Analysis of the residual-type and the gradient recovery-type a posteriori error estimators for a consistent atomistic-to-continuum coupling method in one-dimension
• The effect of ghost forces for a quasicontinuum method in three dimension
• Construction and sharp consistency estimates for atomistic/continuum coupling methods with general interfaces: a two-dimensional model problem
• Analysis of geometrically consistent schemes with finite range interaction
• A posteriori error estimate and adaptive mesh refinement algorithm for atomistic/continuum coupling with finite range interactions in two dimensions
• Blended ghost force correction method for 3D crystalline defects
• An atomistic/continuum coupling method using enriched bases
• Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory
• Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
• On atomistic-to-continuum couplings without ghost forces in three dimensions
• Theory-based benchmarking of the blended force-based quasicontinuum method

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