Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1562606 | Computational Materials Science | 2010 | 7 Pages |
Abstract
We present a new method of constructing various nano-crystalline structures for molecular dynamics simulations. The basic idea underlying our method is to map the microstructure obtained from the phase field model onto the atomic configuration. As a result, we can construct more realistic nano-crystalline structures compared to the Voronoi construction method that has been widely used for studying nano-structured materials. The new method gives us much freedom in constructing single- or multi-component nano-crystalline structures, single- or multi-phase microstructures, and random packing of nano-particles for use in molecular dynamics simulations.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Na-Young Park, Seung-Cheol Lee, Pil-Ryung Cha,