A new method of constructing physics-based nano-crystalline atomic structures for molecular dynamics simulation

作者：Park Na Young; Lee Seung Cheol^*; Cha Pil Ryung

来源：Computational Materials Science, 2010, 49(3): 634-640.

DOI：10.1016/j.commatsci.2010.06.005

• Nanocrystal
• Voronoi construction
• Molecular dynamics
• Phase field model

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 nanoparticles for use in molecular dynamics simulations.

• 出版日期2010-9