Does Expanding or Contracting MgO Lattice Really Help with Corrosion Resistance of Mg Surface: Insights from Molecular Dynamics Simulations

[Image: see text] In a humid environment, water droplets on the solid surface can act as a medium to accelerate corrosion. If the solid material has hydrophobic properties, the surface of the material will remain “clean” and corrosion may be retarded to a certain extent. In theory, MgO itself is a hydrophilic material, and we can apply additional stress or strain to change its lattice constant and adjust the wetting behavior of water on the MgO surface, resulting in changes of corrosion resistance. In order to study the effects of MgO lattice expansion or contraction on the wetting behavior of nano-water, molecular dynamics simulations have been performed in this work. It is found that the changes of the lattice constants on the MgO surface can significantly change the wetting tendency. It will alter the interaction forces between water molecules and MgO surfaces, which in turn changes the atomic density profiles, the orientation of OH bonds, and hydrogen bond networks. The contraction of MgO can actually result in the increase of wetting angles of nano-water droplets on the MgO surface and gradually exhibits hydrophobic properties.