Sequential and concurrent multiscale modeling: From molecular dynamics to continuum mechanics

Abstract eng:
Molecular dynamics has become a powerful tool in simulating material system viewed as a collection of discrete atoms/particles, while continuum mechanics has been successfully used to study continuum medium. The fundamental difference between these two disciplines leads to the challenges in constructing a multiscale method aiming at bridging the gap between atomistic description to continuum description either sequentially or concurrently. In this work, we have proposed a novel multiscale method from atoms, modeled by molecular dynamics (MD), to genuine continuum, modeled by classical continuum mechanics (CM). The philosophy is that a solution region can be decomposed into critical region and non-critical far-field, where MD is used in critical region to capture the key phenomena such as cracks, dislocations, etc., and a newly formulated coarse-grained MD and finite element method are used in non-critical far-field. The size of the simulated material system can be significantly increased, which overcomes the well-known size limitation of MD.

• Export as: BibTeX | MARC | MARCXML | DC | EndNote | NLM | RefWorks
• Add to your basket