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

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

doi:10.1063/1.4725512

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

Research output: Contribution to journal › Article › peer-review

22 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 language	English (US)
Article number	231904
Journal	Applied Physics Letters
Volume	100
Issue number	23
DOIs	https://doi.org/10.1063/1.4725512
State	Published - Jun 4 2012

Funding

This work was supported by the AFOSR (Grant No. FA 9550-07-1-0174) and the Ford-Boeing Nanotechnology Alliance at Northwestern. Computer time was provided by DOD HPC centers at AFRL, NAVY, ASC, ERDC, and ARSC under Grant No. AFOSR15573FR1.

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.4725512

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title = "Cohesion enhancing effect of magnesium in aluminum grain boundary: A first-principles determination",

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.",

author = "Shengjun Zhang and Kontsevoi, {Oleg Y.} and Freeman, {Arthur J.} and Olson, {Gregory B.}",

note = "Funding Information: This work was supported by the AFOSR (Grant No. FA 9550-07-1-0174) and the Ford-Boeing Nanotechnology Alliance at Northwestern. Computer time was provided by DOD HPC centers at AFRL, NAVY, ASC, ERDC, and ARSC under Grant No. AFOSR15573FR1.",

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AU - Zhang, Shengjun

AU - Kontsevoi, Oleg Y.

AU - Freeman, Arthur J.

AU - Olson, Gregory B.

N1 - Funding Information: This work was supported by the AFOSR (Grant No. FA 9550-07-1-0174) and the Ford-Boeing Nanotechnology Alliance at Northwestern. Computer time was provided by DOD HPC centers at AFRL, NAVY, ASC, ERDC, and ARSC under Grant No. AFOSR15573FR1.

PY - 2012/6/4

Y1 - 2012/6/4

N2 - 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.

AB - 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.

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

Abstract

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