Integrated computation of corrosion: Modelling, simulation and applications

Abstract

In the last decade, integrated computation of corrosion has made significant progress towards the atomic-scale clarification of corrosion mechanisms and computer-aided designing of advanced materials with excellent corrosion resistance. This review focuses on the theoretical calculation methods and developing tendency in corrosion study, and three specific applications are presented. First-principle techniques combined with molecular dynamics method, peridynamic theory and finite element method provide multiscale models to investigate micro-mechanisms of stress corrosion cracking and hydrogen-induced cracking. Calculations of passivity and passive film breakdown are elaborated through point defects diffusion and its correlation of the energy level degeneracy. By surveying publications, the artificial intelligence technology is pointed out how the computer can pave the way of predicting corrosion degrees as well as designing new corrosion resistant materials. To get better and efficient development of integrated computation of corrosion, extensive cooperation and powerful data infrastructure are needed by stronger collaboration in the future.