Comparing molecular dynamics simulations of grain growth with experimental data

Abstract

This study employed experimental data as the initial microstructure for molecular dynamics simulation of grain growth in polycrystalline nickel, aiming to investigate the relationship between grain boundary curvature and velocity in impurity-free systems. A bidirectional method for converting data between voxelized and atomic structures was developed and validated. The outcomes of the MD grain growth simulation broadly matched the characteristics of grain growth observed in the experiment. Most significantly, the simulation result contributes additional evidence supporting the reported absence of a correlation between velocity and curvature during grain growth in polycrystals, and confirms that this is not related to solutes, precipitates, processing route, or characterization method. The implication is that features of the 3D grain boundary network interfere with the velocity/curvature relationship.