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Monte Carlo Simulations of Solute-Atom Segregation at [001] Symmetrical Twist Boundaries in the Ni-Pi System

Published online by Cambridge University Press:  26 February 2011

D. Udler  and
D. N. Seidman
D. Udler
Affiliation:
Northwestern University, Department of Materials Science and Engineering and tile Materials Research Center, MLSF, 2225 Sheridan Road, Evanston, IL 60208-3108, USA
D. N. Seidman
Affiliation:
Northwestern University, Department of Materials Science and Engineering and tile Materials Research Center, MLSF, 2225 Sheridan Road, Evanston, IL 60208-3108, USA
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Abstract

Atomistic Monte Carlo simulations utilizing many-body embedded atom method (EAM) potentials have been carried out for a series of symmetrical [001] twist boundaries in Pt-3 at.% Ni and Ni-3 at.% Pt alloy bicrystals at 850 K throughout the misorientation range 0° to 45°. The results demonstrate enhancement of the solute-atom concentration at twist boundaries for both alloys; the interfacial Gibbsian excess is a factor of two greater on the Ni-rich side of the phase diagram. The spatial distributions of solute atoms in the vicinity of the interfaces are found to be markedly different on the two sides of the Ni-Pt phase diagram. For low-angle boundaries on the Pt-rich side solute atoms tend to segregate in hourglass-like regions along the cores of the primary grain boundary screw dislocations, while in the case of Ni-3 at.% Pt they occupy bipyramidal regions centered on the cells of the dislocation grid. The former behavior explains the oscillatory solute-atom concentration profiles nomnal to the plane of an intetface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 223
Copyright
Copyright © Materials Research Society 1992

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References

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