Using a Thin ZnO Film as an Intermediate Layer to Tune the Performance of Mg-Based Nanolaminates: A First-Principles Study.

Recently, an interface engineering method using a thin ZnO film as an intermediate layer was employed to tune the performance of nanothermites. The deposition-related surface chemistry of nanolaminates dominates the ignition and combustion performances of the nanothermites. We performed first-principles calculations and ab initio molecular dynamics simulations to study the chemical mechanisms of adsorption and penetration for Mg on the ZnO polar surface during the early stage of interface formation. The results show that the Mg adatom tends to be adsorbed on the fcc and hcp sites of the surface. The formation of an initial mixed interface is spontaneous at room temperature. The subsurface layer of Zn migrates above the surface, that is, the segregation of Zn on the ZnO surface. The thin ZnO film can act as a barrier layer to avoid the diffusion contact of Mg and Zn atoms with CuO. Our work provides some theoretical insights for tuning the performance of the nanolaminates through interface engineering at atomic and electronic levels.