Grain Boundary Migration in Nanocrystalline Iron

In this study a series of 3D models for curved [100] grain boundaries (GBs) in pure α-iron have been constructed. Each model consisted of a spherical grain, with an initial size of about 9 nm, surrounded by a large single-crystal. Different orientations have been assigned to the grain and the matrix in order to obtain interfaces with misorientation angles in the range of 5-45 degrees in steps of 5 degrees. The molecular dynamics with Embedded Atom Method (EAM) potential have been performed for investigation of the temporal changes in GB migration and grain rotations at temperature of 1000 K. The relationship between GB misorientation and its mobility has been found. It was also discovered that the density of the material decreases with a reduction of GB area. The effect of a triple junction on the interface motion has been also studied by introducing a bi-crystal matrix instead of a singlecrystal one. The results are discussed in terms of grain growth investigations in nanometals.