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Ab initio investigation of Al/Mo2B interfacial adhesion

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Ab initio investigation of Al/Mo

2

B interfacial adhesion

H. Si Abdelkader, H.I. Faraoun

Abstract :

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.

Keywords :

Ab initio calculations; Adhesion; Surface and interface; Aluminum; Molybdenum borides.

Journal Title / Revue :

Computational Materials Science, ISSN : 0927-0256, DOI : 10.1016/j.commatsci.2010.10.025, Issue : 3, Volume : 50, pp. 880–885, January 2011.

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