| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562368 | Computational Materials Science | 2011 | 6 Pages |
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.
Research highlights► Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. ► The work of adhesion (Wad) is calculated for both terminations of the Mo2B surface. ► It is found that Mo-terminated has larger Wad than the B-terminated one. ► It is shown that interfacial Al and B atoms form polar covalent bonds. ► Bonding of interfacial Al and Mo atoms mainly presents metallic character.
