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Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy

Published online by Cambridge University Press:  01 February 2011

Y. Purohit ,
D. L. Irving ,
R. O. Scattergood  and
D. W. Brenner
Y. Purohit
Affiliation:
[email protected], North Carolina State University, Material Scince and Engineering, 2834 Avent Ferry Road, Apt # 201, Raleigh, NC, 27606, United States
D. L. Irving
Affiliation:
[email protected], North Carolina State University, Materials Science and Engineering, Raleigh, NC, 27695, United States
R. O. Scattergood
Affiliation:
[email protected], North Carolina State University, Materials Science and Engineering, Raleigh, NC, 27695, United States
D. W. Brenner
Affiliation:
[email protected], North Carolina State University, Materials Science and Engineering, Raleigh, NC, 27695, United States
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Abstract

Energies for symmetric tilt grain boundaries in pure Al and in Al with substitutional Pb defects at coincident sites along the grain boundaries were calculated using a modified embedded atom method potential and density functional theory. The agreement between the analytic potential, the first principles calculations and experiment is reasonably good for the pure system. For the Al-Pb system both the analytic potential and first principles calculations predict that Pb segregation to the interface is energetically preferred compared to the dilute solution. The application of a disclination structural unit model to calculating grain boundary energies over the entire range of tilt angles is also explained.

Keywords

grain boundariessimulationalloy
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1056: Symposium HH – Nanophase and Nanocomposite Materials V , 2007 , 1056-HH01-10
Copyright
Copyright © Materials Research Society 2008

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References

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