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

研究成果: Conference article査読

抄録

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.

本文言語English
ページ(範囲)227-230
ページ数4
ジャーナルMaterials Research Society Symposium - Proceedings
458
出版ステータスPublished - 1997
外部発表はい
イベントProceedings of the 1996 MRS Fall Meeting - Boston, MA, USA
継続期間: 1996 12月 21996 12月 6

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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