Effects of anisotropy on the equilibrium shape of nanoscale pores at grain boundaries

Molecular dynamics simulations have been performed to study the interaction between a faceted pore and an anisotropic grain boundary (GB). Nickel was chosen as a convenient model system. In order to establish the equilibrium crystal shape (ECS) of the pore, studies were also conducted on isolated pores. Isolated pores were found to be subject to the nucleation inhibition of equilibration that has been predicted by Rohrer et al. (J Am Ceram Soc 2000;83:214, 2001;84: 2099). This work shows that configurations close to the ECS can be obtained if supersaturation within a pore is artificially increased by adding mobile adatoms to the internal surfaces of the pores. In the case of pores located at GBs, the nucleation energy barriers to facet displacement are not present for facets in contact with the GB at the triple line, but may still persist for facets that have no contact with the GB. This problem can be overcome by approaching the equilibrium shape from different initial configurations. The configuration of the GB in the vicinity of the pore has been found to be essentially planar, indicating that GB puckering in the vicinity of anisotropic pores is not generally necessary. The present calculations show that incompatibilities between misoriented pore facets that meet at the triple line with the GB are easily accommodated by local atomic rearrangements at the disordered region of intersection with the GB.