Abstract
A multiscale particle method for coupling continuum and molecular models is described. In this method, the continuum model was assumed to be a lattice form and can be applied in non-characteristic areas or far-away regions from the large deformations to save computational time. Defining a series of critical energies for different lattice sizes is convenient for lattice refinement. In the thermal equilibrium case, the efficiency is around six times higher than that of a classical molecular dynamics (MD) simulation; in addition, great numerical precision is achieved. To test the connection at the molecular/continuum interface, a large-deformation case was studied in a nanoimprinting process. The results were compared with the MD simulation and it was found that the deviation could be reduced through a moderate adjustment of the critical energy in the lattices. This is good evidence that this method is a seamless treatment technology.
Original language | English |
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Pages (from-to) | 273-279 |
Number of pages | 7 |
Journal | Applied Physics A: Materials Science and Processing |
Volume | 91 |
Issue number | 2 |
DOIs | |
Publication status | Published - 2008 May 1 |
All Science Journal Classification (ASJC) codes
- General Chemistry
- General Materials Science