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Free Energy Simulation of Grain Boundary Segregation and Thermodynamics In Ni3−xAl1+x

Published online by Cambridge University Press:  26 February 2011

R. Najafabadi ,
H. Y. Wang ,
D. J. Srolovitzt  and
R. LeSar
R. Najafabadi
Affiliation:
University of Michigan, Dept. of Materials Science and Engineering, Ann Arbor, MI 48109
H. Y. Wang
Affiliation:
University of Michigan, Dept. of Materials Science and Engineering, Ann Arbor, MI 48109
D. J. Srolovitzt
Affiliation:
University of Michigan, Dept. of Materials Science and Engineering, Ann Arbor, MI 48109
R. LeSar
Affiliation:
Los Alamos National Laboratory, Theoretical Division, Los Alamos, NM 87545
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Abstract

The free energy simulation method is employed to study segregation to Σ5 and Σ13 (001) twist grain boundaries and their free energies in ordered Ni3−xAl1+x. In the temperature range studied (300–900K), it is shown that there is almost no segregation, strong Al segregation, and weak Ni segregation to the grain boundary for the stoichiometric, Al-rich, and Ni-rich bulk compositions respectively. It is also shown that the segregation is limited to a few (002) planes around the grain boundary and its magnitude decreases with increasing temperature. For Al-rich bulk composition, it is demonstrated that segregation at low temperature substantially lowers the grain boundary free energy.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 51
Copyright
Copyright © Materials Research Society 1991

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References

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