Ab initio investigation of Al/Mo2B interfacial adhesion

a-[ordm Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. a-[ordm The work of adhesion (Wad) is calculated for both terminations of the Mo2B surface. a-[ordm It is found that Mo-terminated has larger Wad than the B-terminated one. a-[ordm It is shown that interfacial Al and B atoms form polar covalent bonds. a-[ordm Bonding of interfacial Al and Mo atoms mainly presents metallic character. First-principles calculations were performed to study the adhesion and the interfacial electronic structure of aluminum/molybdenum semi-boride (Al/Mo2B) interface. The work of adhesion (Wad) was calculated for both terminations of the Mo2B surface and it was found that Mo-terminated has larger Wad than the B-terminated one. It was shown that interfacial Al and B atoms form polar covalent bonds, while bonding of interfacial Al and Mo atoms mainly presents metallic character.