Hostname: page-component-586b7cd67f-r5fsc Total loading time: 0 Render date: 2024-11-28T08:05:55.108Z Has data issue: false hasContentIssue false
  • English
  • Français

Density Functional Theory Calculations of Properties of the Grain Boundaries in Aluminum

Published online by Cambridge University Press:  14 March 2011

Marek Muzyk  and
Krzysztof J. Kurzydlowski
Marek Muzyk
Affiliation:
Warsaw University of Technology, Faculty of Materials Science and Engineering, Woloska 141, 02-507 Warsaw, Poland
Krzysztof J. Kurzydlowski
Affiliation:
Warsaw University of Technology, Faculty of Materials Science and Engineering, Woloska 141, 02-507 Warsaw, Poland
Get access

Abstract

The Density Functional Theory has been used to analyze an inter-granular segregation of Cu and Mg. The stability of Cu and Mg atoms in the aluminum matrix, intermetallic phases and symmetric twist grain boundaries has been compared. The quantitative description of solubility of Cu and Mg atoms in the nano-crystalline aluminum has been proposed. The calculations have been carried out to investigate the properties of symmetric twist boundaries in aluminum with and without Cu/Mg atoms. The phenomena of are discussed and its effect on the stability of precipitates containing these elements.

Keywords

Alalloygrain boundaries
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1297: Symposium P – Deformation Mechanisms, Microstructure Evolution and Mechanical Properties of Nanoscale Materials , 2011 , mrsf10-1297-p10-31
Copyright
Copyright © Materials Research Society 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Massalski, T., Binary Alloy Phase Diagram, Second Edition, Vol. 1, ASM International (1990).Google Scholar
[2] de Hass, M., De Hosson, J.Th.M., Scripta Mater. 44 (2001) 281–286.Google Scholar
[3] Svenningsen, G., Larsen, M.H., Walmsley, J.Ch., Nordlien, J.H., Nisancioglu, K., Corr. Sci. 48 (2006) 1528.Google Scholar
[4] Suzuki, H., Sci. Rep. Res. Inst. Tohoku Univ. A 4 (1952) 455.Google Scholar
[5] Suzuki, H., J. Phys. Soc. Jpn. 17 (1962) 322.Google Scholar
[6] Finkenstadt, D., Johnson, D.D., Phys. Rev. B 73 (2006) 024101.Google Scholar
[7] Kresse, G., Furthmüller, J., Phys. Rev. B 54 (1996) 11169.Google Scholar
[8] Kresse, G., Joubert, J., Phys. Rev. B 59 (1999) 1758.Google Scholar
[9] Monkhorst, H.J., Pack, J.D., Phys. Rev. B 13 (1976) 5188.Google Scholar
[10] Sutton, A.P., Balluffi, R.W., Interfaces in Crystalline Materials, Clarendon Press, Oxford, (2003).Google Scholar