The orientation dependence of liquid ordering at alpha-Al2O3/Al solid- liquid interfaces: A molecular dynamics study

R Yan and WZ Sun and SD Ma and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 174, 109489 (2020).

DOI: 10.1016/j.commatsci.2019.109489

In this study, the evolution of ordering in liquid Al adjacent to alpha- Al2O3 substrates with (0 0 0 1) and (1120) surface orientations was examined using a reactive force field (ReaxFF) and molecular dynamics (MD) simulation. It is found that atoms from the liquid would first form a layer at the (0001) or (11 (2) over bar0) interfaces to fulfill the crystal periodicity. Atoms in this layer adopt the in-plane structure of the substrate and lack mobility. Once the crystal periodicity is fulfilled, liquid layers near the (0 0 0 1) interface exhibit an in- plane structure similar to the (1 1 1) plane in face-centered cubic (FCC) Al, while liquid layers near the (11 (2) over bar0) interface show a hexagonal structure. Distances between neighboring liquid layers do not show a dependence on temperature, but the extent of ordering in liquid Al increases with decreasing temperature.

Return to Publications page