Si Abdelkader, HFaraoun, Hi2013-05-152013-05-152011-010927-0256https://dspace.univ-tlemcen.dz/handle/112/1894Computational Materials Science, ISSN : 0927-0256, DOI : 10.1016/j.commatsci.2010.10.025, Issue : 3, Volume : 50, pp. 880–885, January 2011.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.enAb initio calculationsAdhesionSurface and interfaceAluminumMolybdenum boridesArticle