Cohesion enhancing effect of magnesium in aluminum grain boundary

A first-principles determination

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

Research output: Contribution to journalArticle

11 Citations (Scopus)

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
Article number231904
JournalApplied Physics Letters
Volume100
Issue number23
DOIs
Publication statusPublished - Jun 4 2012

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cohesion
magnesium
grain boundaries
rice
aluminum
stress corrosion cracking
charge transfer
electronic structure
atoms

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Cohesion enhancing effect of magnesium in aluminum grain boundary : A first-principles determination. / Zhang, Shengjun; Kontsevoi, Oleg Y.; Freeman, Arthur J; Olson, Gregory B.

In: Applied Physics Letters, Vol. 100, No. 23, 231904, 04.06.2012.

Research output: Contribution to journalArticle

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