Mechanisms of grain growth in nanocrystalline fcc metals by molecular-dynamics simulation

Abstract

To elucidate the mechanisms of grain growth in nanocrystalline fcc metals, we have performed fully three-dimensional molecular-dynamics simulations with a columnar grain structure and an average grain diameter of 15 nm. Based on the study of coarse-grained materials, the conventional picture is that grain growth is governed by curvature-driven grain-boundary migration. However, our simulations reveal that in a nanocrystalline material grain rotations play an equally important role, at least during the early stages of grain growth. By eliminating the grain boundary between neighboring grains, such rotations lead to grain coalescence and the consequent formation of highly elongated grains. A detailed analysis exposes an intricate coupling between this mechanism and the conventional grain-boundary-migration dominated mechanism. Incorporation of these insights into mesoscopic models should enable more realistic mesoscopic simulations of grain growth in nanocrystalline materials. (A short movie showing the overall evolution of the grain microstructure can be viewed at http://www.msd.anl.gov/im/movies/graingrowth.html.)