Effects of lattice mismatch on interfacial structures of liquid and solidified Al in contact with hetero-phase substrates: MD simulations

In this study, the effects of the misfit on in-plane structures of liquid Al and interfacial structure of solidified Al in contact with the heterophase substrates have been investigated, using molecular dynamics (MD) simulations. The MD simulations were conducted for Al/fcc (111) substrates with varied misfits. The order parameter and atomic arrangement indicated that the in-plane ordering of the liquid at the interface decreases significantly with an increase of the misfit, i.e., solid-like for small misfit and liquid-like for large misfit. Further, our MD simulation results revealed that a perfect orientation relationship forms at the interface between the substrate and the solidified Al for a misfit of less than -3% and the boundary is coherent. With an increase in the misfit, Shockley partial and extended dislocations form at the interface, and the boundary becomes a semi-coherent or low-angle twist boundary.