Molecular Dynamics Simulations of the Compressive Behavior of Alpha-Fe and Fe-Cu Nanocrystalline Materials

Stone, T.W., Jelinek, B., Gullett, P., Kim, S., & Horstemeyer, M. (2007). Molecular Dynamics Simulations of the Compressive Behavior of Alpha-Fe and Fe-Cu Nanocrystalline Materials. Advances in Powder Metallurgy & Particulate Materials. Denver, CO: MPIF. 1.15-1.24.

Abstract

Molecular dynamics simulations are performed to simulate the compressive behavior of α-Fe and Fe-Cu nanocrystalline material. Two model configurations are compared in this study. The first configuration comprises two particles for studying interactions across grain boundaries, while the second model uses a nanocrystalline model with randomly oriented grains for examining deformation behavior. The interatomic interactions are represented using a modified embedded atom method potential. By applying a common neighbor analysis method, we distinguish the formation of fcc, hcp, and bcc lattice structures in the deforming model. From the simulation analysis, we observe phase changes in the Fe and study interactions across the Fe-Cu boundaries of the two particle model, as well as determine the stress-strain response due to grain size and the deformation mechanisms of the nanocrystalline model.