We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core 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.
Mots clés : Atomistic-to-continuum coupling, atomic lattice, constrained optimization, point defect
@article{M2AN_2016__50_1_1_0, author = {Olson, Derek and Shapeev, Alexander V. and Bochev, Pavel B. and Luskin, Mitchell}, title = {Analysis of an optimization-based atomistic-to-continuum coupling method for point defects}, journal = {ESAIM: Mathematical Modelling and Numerical Analysis }, pages = {1--41}, publisher = {EDP-Sciences}, volume = {50}, number = {1}, year = {2016}, doi = {10.1051/m2an/2015023}, zbl = {1353.82022}, mrnumber = {3460100}, language = {en}, url = {http://www.numdam.org/articles/10.1051/m2an/2015023/} }
TY - JOUR AU - Olson, Derek AU - Shapeev, Alexander V. AU - Bochev, Pavel B. AU - Luskin, Mitchell TI - Analysis of an optimization-based atomistic-to-continuum coupling method for point defects JO - ESAIM: Mathematical Modelling and Numerical Analysis PY - 2016 SP - 1 EP - 41 VL - 50 IS - 1 PB - EDP-Sciences UR - http://www.numdam.org/articles/10.1051/m2an/2015023/ DO - 10.1051/m2an/2015023 LA - en ID - M2AN_2016__50_1_1_0 ER -
%0 Journal Article %A Olson, Derek %A Shapeev, Alexander V. %A Bochev, Pavel B. %A Luskin, Mitchell %T Analysis of an optimization-based atomistic-to-continuum coupling method for point defects %J ESAIM: Mathematical Modelling and Numerical Analysis %D 2016 %P 1-41 %V 50 %N 1 %I EDP-Sciences %U http://www.numdam.org/articles/10.1051/m2an/2015023/ %R 10.1051/m2an/2015023 %G en %F M2AN_2016__50_1_1_0
Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; Luskin, Mitchell. Analysis of an optimization-based atomistic-to-continuum coupling method for point defects. ESAIM: Mathematical Modelling and Numerical Analysis , Tome 50 (2016) no. 1, pp. 1-41. doi : 10.1051/m2an/2015023. http://www.numdam.org/articles/10.1051/m2an/2015023/
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