Molecular dynamics simulations of the initial oxidation process on ferritic Fe-Cr alloy surfaces.

ABSTRACT: Oxidation processes of metallic interconnects are crucial to the operation of solid oxide fuel cells (SOFCs), and ferritic Fe-Cr alloy is one of the most important metallic interconnect materials. Based on the ReaxFF reactive potential, the interaction of O₂ molecules with three types of surfaces (100, 110, 111) of ferritic Fe-Cr alloy has been studied by classical molecular dynamics at constant O₂ concentrations and temperatures. The initial oxidation process is systematically studied according to the analysis of O₂ absorption rate, charge variations, charge distributions, mean squared distributions, and oxidation rate. The results reveal that it is easier and faster for the Cr atoms to lose electrons than for the Fe atoms during the oxidation process. The

SUBMITTER: Zhang YS 

PROVIDER: S-EPMC8985143 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature