Interaction of Al with O2 exposed Mo2BC

A Mo2BC(0 4 0) surface was exposed to O2. The gas interaction was investigated using ab initio molecular dynamics and X-ray photoelectron spectroscopy (XPS) of air exposed surfaces. The calculations suggest that the most dominating physical mechanism is dissociative O2 adsorption whereby MoO, OMoO and Mo2CO bond formation is observed. To validate these results, Mo2BC thin films were synthesized utilizing high power pulsed magnetron sputtering and air exposed surfaces were probed by XPS. MoO2 and MoO3 bond formation is observed and is consistent with here obtained ab initio data. Additionally, the interfacial interactions of O2 exposed Mo2BC(0 4 0) surface with an Al nonamer is studied with ab initio molecular dynamics to describe on the atomic scale the interaction between this surface and Al to mimic the interface present during cold forming processes of Al based alloys. The Al nonamer was disrupted and Al forms chemical bonds with oxygen contained in the O2 exposed Mo2BC(0 4 0) surface. Based on the comparison of here calculated adsorption energy with literature data, AlAl bonds are shown to be significantly weaker than the AlO bonds formed across the interface. Hence, AlAl bond rupture is expected for a mechanically loaded interface. Therefore the adhesion of a residual Al on the native oxide layer is predicted. This is consistent with experimental observations. The data presented here may also be relevant for other oxygen containing surfaces in a contact with Al or Al based alloys for example during forming operations.