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 language | English |
|---|---|
| Title of host publication | Materials Research Society Symposium - Proceedings |
| Editors | W.J. Gray, I.R. Triay |
| Publisher | Materials Research Society |
| Pages | 227-230 |
| Number of pages | 4 |
| Volume | 458 |
| Publication status | Published - 1997 |
| Externally published | Yes |
| Event | Proceedings of the 1996 MRS Fall Meeting - Boston, MA, USA Duration: 1996 Dec 2 → 1996 Dec 6 |
Other
| Other | Proceedings of the 1996 MRS Fall Meeting |
|---|---|
| City | Boston, MA, USA |
| Period | 96/12/2 → 96/12/6 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
Cite this
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 proceeding › Conference contribution
}
TY - GEN
T1 - Molecular static simulation of the effect of alkalline metal impurities on the bonding of Al atoms at the grain boundaries of aluminum
AU - Tu, Geng
AU - Itoh, Akira
AU - Kyuno, Kentaro
AU - Yamamoto, Ryoichi
PY - 1997
Y1 - 1997
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0030706771&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0030706771&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:0030706771
VL - 458
SP - 227
EP - 230
BT - Materials Research Society Symposium - Proceedings
A2 - Gray, W.J.
A2 - Triay, I.R.
PB - Materials Research Society
ER -