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Theoretical Studies of Grain Boundaries in Ni, Al, and Ni3Al with and without Boron

Published online by Cambridge University Press:  26 February 2011

S. P. Chen ,
A. F. Voter ,
R. C. Albers ,
A. M. Boring  and
P. J. Hay
S. P. Chen
Affiliation:
Los Alamos National Laboratory Los Alamos, New Mexico 87545
A. F. Voter
Affiliation:
Los Alamos National Laboratory Los Alamos, New Mexico 87545
R. C. Albers
Affiliation:
Los Alamos National Laboratory Los Alamos, New Mexico 87545
A. M. Boring
Affiliation:
Los Alamos National Laboratory Los Alamos, New Mexico 87545
P. J. Hay
Affiliation:
Los Alamos National Laboratory Los Alamos, New Mexico 87545
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Abstract

Atomistic simulations of [001] symmetric tilt grain boundaries in Ni, Al, and Ni3Al are presented. The atomistic structures of the simulated grain boundaries have been analyzed in terms of the structural unit model, which is found to be of limited utility for intermetallics. Simulation results show that boron segregates more strongly to grain boundaries than to free surfaces, and strengthens the grain boundary. Good cohesive properties of the grain boundaries occur when both boron and some segregated Ni are present. The Ni and B are found to co-segregate to the Ni3AI boundary with an energy advantage of ∼ 0.5eV.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 355
Copyright
Copyright © Materials Research Society 1988

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References

REFERENCES

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