Morphology of Fe2Al5 particles and the interface to WC coating in the context of hot-dip galvanizing: An ab initio study

The focus of this ab initio study is the interaction between Fe2Al5 particles and WC surfaces in the hot-dip galvanizing processes. In a first step, we compute surface energies of Fe2Al5 to predict the morphology of the particles. In the next step, the most relevant interfaces between Fe2Al5 and WC are characterized in terms of atomic structure and energetics, where different terminations of the two phases at the interface are considered. Finally, we investigate the effect of Zn on the stability and adhesion of the interface, where we find that low Zn coverages can even increase adhesion, but for high Zn coverages the adhesion drops significantly. [Display omitted] •Fe2Al5 dross build-up on WC sink coatings was investigated using ab-initio methods.•Fe2Al5 particle shape was predicted based on ab-initio surface calculations.•Interface of Fe2Al5 to WC was constructed and characterized.•Enrichment of Zn along the interface has been investigated.•Adhesion decreases only for large Zn contents at WC- Fe2Al5 interface.