Cohesion enhancing effect of magnesium in aluminum grain boundary: A first-principles determination

Shengjun Zhang*, Oleg Y. Kontsevoi, Arthur J. Freeman, Gregory B. Olson

*Corresponding author for this work

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12 Scopus citations

Abstract

The effect of magnesium on grain boundary cohesion in aluminum was investigated by means of first-principles calculations using the Rice-Wang model [Rice and Wang, Mater. Sci. Eng. A 107, 23 (1989)]. It is demonstrated that magnesium is a cohesion enhancer with a potency of -0.11 eV/atom. It is further determined through electronic structure and bonding character analysis that the cohesion enhancing property of magnesium is due to a charge transfer mechanism which is unusually strong and overcomes the negative result of the size effect mechanism. Consistent with experimental results, this work clarifies the controversy and establishes that Mg segregation does not contribute to stress corrosion cracking in Al alloys.

Original languageEnglish (US)
Article number231904
JournalApplied Physics Letters
Volume100
Issue number23
DOIs
StatePublished - Jun 4 2012

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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