Effect of Crystal Structure Anisotropy on the Corrosion Characteristics of Metals in Liquid Lead: A Molecular Dynamics Simulation Study.

This study investigated the compatibility of lead with distinct crystal planes of Fe with a body-centered cubic (bcc) crystal structure and Ni with a face-centered cubic (fcc) crystal structure using molecular dynamics (MD) simulation. It was found that corrosion anisotropy depends mainly on the role of different crystal planes in regulating the spatial distribution of liquid lead. The essence of this regulation can be attributed to the interaction between the crystal plane and the liquid lead atoms. In consequence of the periodic arrangement of the crystal planes, the close-packed plane exhibits the highest atomic density and the widest interplanar distance. This configuration minimizes the interaction of the liquid lead atoms with the other crystal planes, thereby maximizing the regulatory effect on the distribution of the liquid lead atoms. The regulatory effect results in the formation of a regular layer-like distribution of the lead atoms, with a spacing between layers that is analogous to the crystal planes. This distribution mechanism effectively prevents the dissolution of atoms on the crystal surface into the liquid lead side by separating the atoms of the solid-liquid system from each other. Accordingly, for pure metals with a bcc crystal structure, corrosion resistance anisotropy indicates that the (111) plane is the most susceptible to corrosion, followed by the (001) plane, and the close-packed plane of (110) exhibits the most corrosion-resistant properties. As for fcc crystals, the corrosion resistance of the distinct planes is ordered as follows: (111) > (001) > (110).