Molecular dynamics-based characterisation of early oxide in Fe/Cr alloys
The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in The addition of Cr is known to work as an effective prevention against oxidation in Fe-based alloys. This can be attributed to the peripheral oxide, the structure of which is dependent on the composition of the alloy. Using Molecular Dynamic (MD) calculations with a Reactive Force Field (ReaxFF) potential, we successfully identify several oxide structures arising during initial oxide formation in