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Atomistic Simulation of Grain Boundary Structure and Diffusion in B2 NiAl

Published online by Cambridge University Press:  10 February 2011

Yuri Mishin and
Diana Farkas
Yuri Mishin
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061–0237
Diana Farkas
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061–0237
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Abstract

Using embedded atom potentials and molecular statics we calculate the structure and energy of [001] tilt grain boundaries in NiAl for 25 orientations with Σ values from 5 to 185. For three structures (stoichiometric, Ni-rich and Al-rich) of the Σ = 5 (210) boundary we simulate tracer self-diffusion by the vacancy mechanism both parallel and perpendicular to the tilt axis using the Monte Carlo technique. The effective activation energy calculated in a wide temperature range is compared with the spectrum of individual jump energies in the boundary core. The results are interpreted in terms of the grain boundary structure-diffusion relationship and the role of the jump correlation effect in grain boundary diffusion.

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References

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