About this Abstract |
Meeting |
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
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Symposium
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6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
Presentation Title |
Atomistic Simulation and Calculation of Interfacial Properties of Fe, Fe3Al8, and FeZn13 in Galvanized Steels |
Author(s) |
Kefan Chen, Sungkwang Mun, Bin Li, Imran Aslam, Michael Baskes, Alexander S. Goldman |
On-Site Speaker (Planned) |
Alexander S. Goldman |
Abstract Scope |
For automotive applications, high strength steels are galvanized to improve their resistance to corrosion. A galvanizing coating consists of complex phases and interphase boundaries that largely influence subsequent manufacturing processes. The Fe3Al8 inhibition layer, around 100 nm thick, grows on top of the steel substrate. The steel substrate fully covered by the inhibition layer can improve coating quality by suppressing the formation of brittle Fe-Zn intermetallic phases. To model the complex interfacial reactions in galvanizing, interfacial properties must be obtained; however, they are not readily available. In this work, we develop Fe-Al-Zn multicomponent, modified embedded atom method (MEAM) potentials, and investigate the interface structures and properties of Fe/Fe3Al8, Fe/FeZn13, and Fe3Al8/FeZn13. Simulations are conducted by taking into account both crystal orientation relationships and surface terminations. Interfacial energies and work of adhesion are calculated along with the interfacial atomic arrangements. |
Proceedings Inclusion? |
Definite: Other |