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Title: An Optimization-based Atomistic-to-Continuum Coupling Method

In this paper, we present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the latter as a constrained optimization problem with virtual Dirichlet controls on the interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Separation, rather then blending of the atomistic and continuum problems, and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. Finally, we present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body potential with next-nearest neighbor interactions.
 [1] ;  [2] ;  [1] ;  [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States). School of Mathematics
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Computational Mathematics
Publication Date:
Report Number(s):
Journal ID: ISSN 0036-1429; 539936
Grant/Contract Number:
AC04-94AL85000; SC0002085; OISE-0967140; FA9550-12-1-0187
Accepted Manuscript
Journal Name:
SIAM Journal on Numerical Analysis
Additional Journal Information:
Journal Volume: 52; Journal Issue: 4; Journal ID: ISSN 0036-1429
Society for Industrial and Applied Mathematics
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); Department of Defense (DoD) (United States); National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR); Sandia National Lab. (SNL)
Contributing Orgs:
Univ. of Minnesota, Minneapolis, MN (United States)
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING; atomistic-to-continuum; coupling; nonlocal model; constrained optimization; virtual controls; error analysis
OSTI Identifier: