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

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 (AH) underwent various degrees of grain growth; however, when AH was negative, no coarsening occurred. Also, AH varied linearly with dopant concentration with the slope equal to the enthalpy of segregation, in agreement with previous theoretical work.

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Acknowledgments

P.C.M. would like to thank the support of the Distinguished Doctoral Fellowship provided by the Walton Foundation.

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Correspondence to Paul C. Millett.

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Millett, P.C., Selvam, R.P. & Saxena, A. Molecular Dynamics Study of Grain Growth in Nanocrystalline Materials in the Presence of Dopants. MRS Online Proceedings Library 854, U6.10 (2004). https://doi.org/10.1557/PROC-854-U6.10

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