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Molecular Dynamics Study of Grain Growth in Nanocrystalline Materials in the Presence of Dopants

Published online by Cambridge University Press:  01 February 2011

Paul C. Millett ,
R. Panneer Selvam  and
Ashok Saxena
Paul C. Millett
Affiliation:
Computational Mechanics Laboratory, BELL 4190University of Arkansas, Fayetteville, AR 72701 Email: {pmillet, rps, asaxena}@uark.edu
R. Panneer Selvam
Affiliation:
Computational Mechanics Laboratory, BELL 4190University of Arkansas, Fayetteville, AR 72701 Email: {pmillet, rps, asaxena}@uark.edu
Ashok Saxena
Affiliation:
Computational Mechanics Laboratory, BELL 4190University of Arkansas, Fayetteville, AR 72701 Email: {pmillet, rps, asaxena}@uark.edu
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Abstract

Molecular dynamics simulations of bulk nanocrystalline Cu with dopant atoms segregated in the grain boundary regions were performed to investigate the impediment of grain growth during annealing at constant temperature of 800K. In this parametric study, the concentration and atomic radii mismatch between the dopants and the host atoms were systematically varied to determine how to most effectively retard grain growth. It is found that samples with positive excess enthalpy (ΔH) underwent various degrees of grain growth; however, when ?H was negative, no coarsening occurred. Also, ΔH varied linearly with dopant concentration with the slope equal to the enthalpy of segregation, in agreement with previous theoretical work.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 854: Symposium U – Stability of Thin Films and Nanostructures , 2004 , U6.10
Copyright
Copyright © Materials Research Society 2005

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References

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