Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

DOI10.1051/M2AN/2015023MaRDI QIDQ2798130zbMATH OpenOpenAlexFDO

Authors Derek Olson, Alexander V. Shapeev, Pavel B. Bochev, Mitchell Luskin

Publication date 1 April 2016

Published in European Series in Applied and Industrial Mathematics (ESAIM): Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1411.4027

zbMATH Keywords

constrained optimizationatomistic-to-continuum couplingatomic latticepoint defect

Mathematics Subject Classification ID

Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21)

Abstract: We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Near the defect core the method employs a potential-based atomistic model, which enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

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Cited in

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• The role of the patch test in 2D atomistic-to-continuum coupling methods
• An optimization-based atomistic-to-continuum coupling method
• Force-based atomistic/continuum blending for multilattices
• Analytical treatment for the asymptotic analysis of microscopic impenetrability constraints for atomistic systems
• Analysis of patch-test consistent atomistic-to-continuum coupling with higher-order finite elements
• Optimization-based additive decomposition of weakly coercive problems with applications
• Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
• Analysis of boundary conditions for crystal defect atomistic simulations
• An automatic method for generating carbon nanostructure atomistic models using hexagonal meshes with properly distributed defects
• Atomistic-to-continuum coupling
• Development of an optimization-based atomistic-to-continuum coupling method
• Algorithms for propagating uncertainty across heterogeneous domains
• A new adaptive modeling strategy based on optimal control for atomic-to-continuum coupling simulations
• A coupling strategy for nonlocal and local diffusion models with mixed volume constraints and boundary conditions

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