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Reconstruction of a High-Angle Twist Grain Boundary by Grand-Canonical Simulated Quenching

Published online by Cambridge University Press:  25 February 2011

S. R. Phillpot  and
J. M. Rickman
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
J. M. Rickman*
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
*
* Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109.
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Abstract

A formalism for obtaining the zero-temperature structure of mono-component solids by simulated quenching in the grand-canonical ensemble is outlined. The structure of a high-angle twist grain boundary on the (110) plane of an fee metal is investigated. The lowest energy structure is found to have a density approximately 20% higher than the structure obtained from canonical-ensemble energy-minimization.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 238: Symposium Cb – Structure and Properties of Interfaces in Materials , 1991 , 183
Copyright
Copyright © Materials Research Society 1992

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References

REFERENCES

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