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Titre: Ab initio investigation of Al/Mo2B interfacial adhesion
Auteur(s): SI ABDELKADER, H.
Mots-clés: Ab initio calculations
Surface and interface
Molybdenum borides
Date de publication: jan-2011
Résumé: 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.
Description: Computational Materials Science, ISSN : 0927-0256, DOI : 10.1016/j.commatsci.2010.10.025, Issue : 3, Volume : 50, pp. 880–885, January 2011.
ISSN: 0927-0256
Collection(s) :Articles internationaux

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