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

blendingCauchy-Born approximationcontinuum finite-element methodscrystalline solidsdeformed latticeerror analysismany-body potentialsmultiscale methodspatch testperiodic chainquasi-continuum approximationstabilitystrain fields

Mathematics Subject Classification ID

General methods in interval analysis (65G40) Statics (70C20) Finite difference methods applied to problems in solid mechanics (74S20) Finite difference methods applied to problems in thermodynamics and heat transfer (80M20) 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)

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.

Recommendations

• Analysis of blended atomistic/continuum hybrid methods
• A -convergence analysis of the quasicontinuum method
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Cited in

(20)

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

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