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The development, validity and applicability of integrated computational corrosion
* 1 , 1 , 2 , 1 , 1 , 1 , 1 , 1 , 1 , 1 , 1 , 1
1  National Materials Corrosion and Protection Data Center, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China
2  School of Physics and Materials Engineering, Hefei Normal University, Hefei 230601, China


In the last decade, integrated computation of corrosion has made significant progress towards the atomic-scale clarifying of corrosion mechanism and the computer-aided designing of advanced materials with excellent corrosion resistance. This presentation focuses on of theoretical calculation methods and developing tendency in the corrosion study, and three specific applications are presented. First-principle technique combined with molecular dynamics method, peridynamic theory and finite element method provide multiscale models to investigate the micro-mechanism of stress corrosion cracking and hydrogen-induced cracking. The calculation of passivity and passive film breakdown are discoursed elaborately through the point defects diffusion and its correlation of the energy level degeneracy. By surveying the publications, the artificial intelligence technology is pointed out how the computer can pave the way of predicting the corrosion degree 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 joint efforts in the future.

Keywords: corrosion; computation; modelling; degradation evaluation