Meta-Atom Molecular Dynamics for Studying Material Property Dependent Deformation Mechanisms of Alloys

Abstract

Massively parallel molecular dynamics (MD) simulations have been performed to understand the plastic deformation of metals. However, the intricate interplay between the deformation mechanisms and the various material properties is largely unknown in alloy systems for the limited available interatomic potentials. We adopt the meta-atom method proposed by Wang et al., which unifies MD simulations of both pure metals and alloys in the framework of the embedded atom method (EAM). Owing to the universality of EAM for metallic systems, meta-atom potentials can fit properties of different classes of alloys. Meta-atom potentials for both aluminum bronzes and hypothetic face-centered-cubic (FCC) metals have been formulated to study the parametric dependence of deformation mechanisms, which captures the essence of competitions between dislocation motion and twinning or cleavage. Moreover, the solid-solution strengthening effect can be simply accounted by introducing a scaling factor in the meta-atom method. As the computational power enlarges, this method can extend the capability of massively parallel MD simulations in understanding the mechanical behaviors of alloys. The calculation of macroscopic measurable quantities for engineering oriented alloys is expected to be possible in this way, shedding light on constructing materials with specific mechanical properties.