Analysis of energy-based blended quasi-continuum approximations

DOI10.1137/10081071XMaRDI QIDQ3116404zbMATH OpenOpenAlexFDO

Authors B. Van Koten, Mitchell Luskin

Publication date 22 February 2012

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

Full work available at URL https://arxiv.org/abs/1008.2138

zbMATH Keywords

stabilityerror analysisblendingmultiscale methodspatch testquasi-continuum approximationcrystalline solidsmany-body potentialsstrain fieldsCauchy-Born approximationperiodic chaindeformed latticecontinuum finite-element methods

Mathematics Subject Classification ID

General methods in interval analysis (65G40) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20) Interacting particle systems in time-dependent statistical mechanics (82C22) Finite difference methods applied to problems in thermodynamics and heat transfer (80M20) Finite difference methods applied to problems in solid mechanics (74S20) Statics (70C20)

Abstract: The development of patch test consistent quasicontinuum energies for multi-dimensional crystalline solids modeled by many-body potentials remains a challenge. The original quasicontinuum energy (QCE) has been implemented for many-body potentials in two and three space dimensions, but it is not patch test consistent. We propose that by blending the atomistic and corresponding Cauchy-Born continuum models of QCE in an interfacial region with thickness of a small number $k$ of blended atoms, a general quasicontinuum energy (BQCE) can be developed with the potential to significantly improve the accuracy of QCE near lattice instabilities such as dislocation formation and motion. In this paper, we give an error analysis of the blended quasicontinuum energy (BQCE) for a periodic one-dimensional chain of atoms with next-nearest neighbor interactions. Our analysis includes the optimization of the blending function for an improved convergence rate. We show that the $el{l}^2$ strain error for the non-blended QCE energy (QCE), which has low order $extO(epsilo{n}^{1/2})$ where $epsilon$ is the atomistic length scale, can be reduced by a factor of $k^{3/2}$ for an optimized blending function where $k$ is the number of atoms in the blending region. The QCE energy has been further shown to suffer from a O$(1)$ error in the critical strain at which the lattice loses stability. We prove that the error in the critical strain of BQCE can be reduced by a factor of $k^2$ for an optimized blending function, thus demonstrating that the BQCE energy for an optimized blending function has the potential to give an accurate approximation of the deformation near lattice instabilities such as crack growth.

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• Accuracy of quasicontinuum approximations near instabilities
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• Interface problems in nonlocal diffusion and sharp transitions between local and nonlocal domains
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• Formulation and optimization of the energy-based blended quasicontinuum method
• Multiresolution molecular mechanics: convergence and error structure analysis
• A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: formulation and testing
• Elastic Far-Field Decay from Dislocations in Multilattices
• An efficient multigrid strategy for large-scale molecular mechanics optimization
• Development of an optimization-based atomistic-to-continuum coupling method
• Theory-based benchmarking of the blended force-based quasicontinuum method
• A field theoretical approach to the quasi-continuum method
• An atomistic/continuum coupling method using enriched bases
• Approximation of crystalline defects at finite temperature
• Multiresolution molecular mechanics: a unified and consistent framework for general finite element shape functions
• Positive definiteness of the blended force-based quasicontinuum method
• Finite element analysis of Cauchy-Born approximations to atomistic models
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