Details
| Original language | English |
|---|---|
| Pages (from-to) | 577-596 |
| Number of pages | 20 |
| Journal | Computational mechanics |
| Volume | 46 |
| Issue number | 4 |
| Publication status | Published - Sept 2010 |
Abstract
This contribution introduces an adaptively coupled finite element (FE)-molecular dynamics (MD) model based on the Quasicontinuum (QC) method. The idea for obtaining constitutive laws from the underlying lattice structure (local QC model) will be discussed in detail. The outline of the formulation for the quasi-static MD model (nonlocal QC model) will also be derived in the same mathematical structure. A new type of element is proposed to solve the boundary problems and to couple the FE and MD models. The interpolation techniques for the atomic stress and strain fields are introduced. A two-step adaptive mechanism is applied to the multiscalemodel, including themesh refinement step for the FE model and the FE-MD conversion step. A 3D nanoindentation example is used for demonstrating accuracy and the efficiency of the coupled FE-MD model at the end.
Keywords
- Adaptive error control, FE-MD coupling, Quasicontinuum
ASJC Scopus subject areas
- Engineering(all)
- Computational Mechanics
- Engineering(all)
- Ocean Engineering
- Engineering(all)
- Mechanical Engineering
- Computer Science(all)
- Computational Theory and Mathematics
- Mathematics(all)
- Computational Mathematics
- Mathematics(all)
- Applied Mathematics
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In: Computational mechanics, Vol. 46, No. 4, 09.2010, p. 577-596.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - An adaptive FE-MD model coupling approach
AU - Shan, Wenzhe
AU - Nackenhorst, Udo
PY - 2010/9
Y1 - 2010/9
N2 - This contribution introduces an adaptively coupled finite element (FE)-molecular dynamics (MD) model based on the Quasicontinuum (QC) method. The idea for obtaining constitutive laws from the underlying lattice structure (local QC model) will be discussed in detail. The outline of the formulation for the quasi-static MD model (nonlocal QC model) will also be derived in the same mathematical structure. A new type of element is proposed to solve the boundary problems and to couple the FE and MD models. The interpolation techniques for the atomic stress and strain fields are introduced. A two-step adaptive mechanism is applied to the multiscalemodel, including themesh refinement step for the FE model and the FE-MD conversion step. A 3D nanoindentation example is used for demonstrating accuracy and the efficiency of the coupled FE-MD model at the end.
AB - This contribution introduces an adaptively coupled finite element (FE)-molecular dynamics (MD) model based on the Quasicontinuum (QC) method. The idea for obtaining constitutive laws from the underlying lattice structure (local QC model) will be discussed in detail. The outline of the formulation for the quasi-static MD model (nonlocal QC model) will also be derived in the same mathematical structure. A new type of element is proposed to solve the boundary problems and to couple the FE and MD models. The interpolation techniques for the atomic stress and strain fields are introduced. A two-step adaptive mechanism is applied to the multiscalemodel, including themesh refinement step for the FE model and the FE-MD conversion step. A 3D nanoindentation example is used for demonstrating accuracy and the efficiency of the coupled FE-MD model at the end.
KW - Adaptive error control
KW - FE-MD coupling
KW - Quasicontinuum
UR - http://www.scopus.com/inward/record.url?scp=77954951440&partnerID=8YFLogxK
U2 - 10.1007/s00466-010-0503-3
DO - 10.1007/s00466-010-0503-3
M3 - Article
AN - SCOPUS:77954951440
VL - 46
SP - 577
EP - 596
JO - Computational mechanics
JF - Computational mechanics
SN - 0178-7675
IS - 4
ER -