TY - JOUR
T1 - Coupling finite element method with large scale atomic/molecular massively parallel simulator (LAMMPS) for hierarchical multiscale simulations
T2 - Modeling and simulation of amorphous polymeric materials
AU - Murashima, Takahiro
AU - Urata, Shingo
AU - Li, Shaofan
N1 - Publisher Copyright:
© 2019, EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature.
Copyright:
Copyright 2019 Elsevier B.V., All rights reserved.
PY - 2019/9/1
Y1 - 2019/9/1
N2 - Abstract: In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code – the large scale atomic/molecular massively parallel simulator (LAMMPS) – to perform hierarchical multiscale simulations in highly scalable parallel computations. The algorithm was firstly verified by performing simulations of single crystal copper deformation, and a good agreement with the well-established method was confirmed. Then, we applied the multiscale method to simulate mechanical responses of a polymeric material composed of multi-million fine scale atoms inside the representative unit cells (r-cell) against uniaxial loading. It was observed that the method can successfully capture plastic deformation in the polymer at macroscale, and reproduces the double yield points typical in polymeric materials, strain localization and necking deformation after the second yield point. In addition, parallel scalability of the multiscale algorithm was examined up to around 100 thousand processors with 10 million particles, and an almost ideal strong scaling was achieved thanks to LAMMPS parallel architecture. Graphical abstract: [Figure not available: see fulltext.].
AB - Abstract: In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code – the large scale atomic/molecular massively parallel simulator (LAMMPS) – to perform hierarchical multiscale simulations in highly scalable parallel computations. The algorithm was firstly verified by performing simulations of single crystal copper deformation, and a good agreement with the well-established method was confirmed. Then, we applied the multiscale method to simulate mechanical responses of a polymeric material composed of multi-million fine scale atoms inside the representative unit cells (r-cell) against uniaxial loading. It was observed that the method can successfully capture plastic deformation in the polymer at macroscale, and reproduces the double yield points typical in polymeric materials, strain localization and necking deformation after the second yield point. In addition, parallel scalability of the multiscale algorithm was examined up to around 100 thousand processors with 10 million particles, and an almost ideal strong scaling was achieved thanks to LAMMPS parallel architecture. Graphical abstract: [Figure not available: see fulltext.].
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U2 - 10.1140/epjb/e2019-100105-9
DO - 10.1140/epjb/e2019-100105-9
M3 - Article
AN - SCOPUS:85073073659
VL - 92
JO - Zeitschrift für Physik B Condensed Matter and Quanta
JF - Zeitschrift für Physik B Condensed Matter and Quanta
SN - 1434-6028
IS - 9
M1 - 211
ER -