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The orientation dependence of liquid ordering at α-Al2O3/Al solid–liquid interfaces: A molecular dynamics study
Computational Materials Science ( IF 2.644 ) Pub Date : 2019-12-23 , DOI: 10.1016/j.commatsci.2019.109489
R. Yan; W.Z. Sun; S.D. Ma; T. Jing; H.B. Dong

In this study, the evolution of ordering in liquid Al adjacent to α-Al2O3 substrates with (0 0 0 1) and (112-0) 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 (112-0) 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 (112-0) 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.
更新日期:2019-12-25

 

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