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A Computer Calorimetry Study of Segregation Free Energy: Cu in a Ni Grain Boundary

Published online by Cambridge University Press:  26 February 2011

Reza Najafabadi  and
Gretchen Kalonji
Reza Najafabadi
Affiliation:
Department of Materials Science and Engineering M.I.T, Cambridge, MA 02139, U.S.A
Gretchen Kalonji
Affiliation:
Department of Materials Science and Engineering M.I.T, Cambridge, MA 02139, U.S.A
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Abstract

A computer calorimetry technique employing molecular dynamics simulation has been used to calculate formation free energies for a copper impurity atom in a perfect nickel crystal in which the atoms are interacting through embedded-atom potentials. The method has also been used to calculate segregation free energies for a copper impurity at different site of a Σ=5 (031)[100] symmetical tilt boundary in nickel. Comparison of energetic and entropic contributions to segregation free energies indicate that knowledge of the entropic contribution is essential for prediciton of impurity site selection at grain boundaries above room temperatures.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 275
Copyright
Copyright © Materials Research Society 1988

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References

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