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: Contribution to journalConference article

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
Pages (from-to)227-230
Number of pages4
JournalMaterials Research Society Symposium - Proceedings
Volume458
Publication statusPublished - 1997
EventProceedings of the 1996 MRS Fall Meeting - Boston, MA, USA
Duration: 1996 Dec 21996 Dec 6

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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