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

atomic latticeatomistic-to-continuum couplingconstrained optimizationpoint 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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