Charge Difference Calculation in Fe/Fe3O4 Interfaces from DFT Results

Abstract

Abstract In industrial applications, the mechanical stability of surface oxides formed from metal alloys is a key concern in the determination of component susceptibility to different deterioration mechanisms. In particular, the Fe/Fe3O4 system that is treated in this work is of great interest for many applications. A complete description of the chemical bonds between the metal substrate and the surface oxide may provide vital information. Charge density of the metal/oxide interface is obtained from DFT calculations, as well as for the free surfaces involved. A homemade computer program was implemented to calculate charge redistribution between the constituting surfaces and iron / magnetite interfaces. This analysis makes it possible to identify the interaction between surface iron as the key to understand interfacial adhesion. These results correlate to previous adhesion studies.