Abstract
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Van Koten and Luskin [32] and Ortner and Van Koten [24] to derive optimal choices of approximation parameters (blending function and finite element grid) for microcrack and di-vacancy test problems and confirm our analytical predictions in numerical tests.
Original language | English (US) |
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Pages (from-to) | 160-168 |
Number of pages | 9 |
Journal | Computer Methods in Applied Mechanics and Engineering |
Volume | 253 |
DOIs | |
State | Published - Jan 1 2013 |
Bibliographical note
Funding Information:ML and BVK were supported in part by the NSF PIRE Grant OISE-0967140 , DOE Award DE-SC0002085, AFOSR Award FA9550-12-1-0187, and the University of Minnesota Supercomputing Institute. CO was supported by EPSRC grant EP/H003096 “Analysis of atomistic-to-continuum coupling methods”.
Keywords
- Atomistic models
- Atomistic-to-continuum coupling
- Coarse graining
- Quasicontinuum method