Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum

Geng Tu, Akira Itoh, Kentaro Kyuno, Ryoichi Yamamoto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Unlike the iron based alloys, the embrittlement behavior of aluminum based alloys due to impurity segregation at the grain boundaries have not previously studied. Recently, experiments were performed on the Al-Mg alloys and it was found that more than 0.6ppm Na impurity atoms will cause embrittlement of these alloys. In the present study, we have created aluminum clusters containing about 20 atoms based on the structure of tilt grain boundaries and then performed the first-principle calculations on these clusters with or without alkalline metal impurity atom (Li, Na, K,). The overlap populations between aluminum atoms were calculated so as to find the effect of impurity atoms on the bonding between aluminum atoms. Na impurity atom was found to weaken the bonding between the aluminum atoms around it.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsW.J. Gray, I.R. Triay
PublisherMaterials Research Society
Pages227-230
Number of pages4
Volume458
Publication statusPublished - 1997
Externally publishedYes
EventProceedings of the 1996 MRS Fall Meeting - Boston, MA, USA
Duration: 1996 Dec 21996 Dec 6

Other

OtherProceedings of the 1996 MRS Fall Meeting
CityBoston, MA, USA
Period96/12/296/12/6

Fingerprint

Aluminum
Grain boundaries
Metals
Impurities
Atoms
Embrittlement
Iron

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Tu, G., Itoh, A., Kyuno, K., & Yamamoto, R. (1997). Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum. In W. J. Gray, & I. R. Triay (Eds.), Materials Research Society Symposium - Proceedings (Vol. 458, pp. 227-230). Materials Research Society.

Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum. / Tu, Geng; Itoh, Akira; Kyuno, Kentaro; Yamamoto, Ryoichi.

Materials Research Society Symposium - Proceedings. ed. / W.J. Gray; I.R. Triay. Vol. 458 Materials Research Society, 1997. p. 227-230.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Tu, G, Itoh, A, Kyuno, K & Yamamoto, R 1997, Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum. in WJ Gray & IR Triay (eds), Materials Research Society Symposium - Proceedings. vol. 458, Materials Research Society, pp. 227-230, Proceedings of the 1996 MRS Fall Meeting, Boston, MA, USA, 96/12/2.
Tu G, Itoh A, Kyuno K, Yamamoto R. Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum. In Gray WJ, Triay IR, editors, Materials Research Society Symposium - Proceedings. Vol. 458. Materials Research Society. 1997. p. 227-230
Tu, Geng ; Itoh, Akira ; Kyuno, Kentaro ; Yamamoto, Ryoichi. / Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum. Materials Research Society Symposium - Proceedings. editor / W.J. Gray ; I.R. Triay. Vol. 458 Materials Research Society, 1997. pp. 227-230
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