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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

REFERENCES

[1] Haslam, AJ, Phillpot, SR, Wolf, D, Moldovan, D, Mater, Gleiter H.. Sci. Eng. A 2001;318:293 Google Scholar
[2] Gertsman, VY, Scripta, Birringer R. Metall. Mater. 1994;30:577 Google Scholar
[3] Weissmuller, J, Loffler, J, Kleber, M., Nanostruct. Mater. 1995;6:105 Google Scholar
[4] Gunther, B, Kumpmann, A, Kunze, HD. Scripta Metall. Mater. 1992;27:833 Google Scholar
[5] Gibbs, JW. In: The Collected Works of J.W. Gibbs, vol. 1. Green (NY): Longmans, 1928. p.55 Google Scholar
[6] Weissmuller, J, Krauss, WK, Haubold, T, Birringer, R, Gleiter, H. Nanostruct. Mater. 1992;1:439 Google Scholar
[7] Weissmuller, J. Nanostruct. Mater. 1993;3:261 Google Scholar
[8] Weissmuller, J. J. Mater. Res. 1994;9:4 Google Scholar
[9] Krill, CE, Klein, R, Janes, S, Birringer, R. Materials Science Forum 1995;179–181:443 Google Scholar
[10] Millett, PC, Selvam, RP, Bansal, S, Saxena, A. submitted to Acta Mater. 2004 Google Scholar
[11] Millett, PC, Selvam, RP. Research report 2004. University of ArkansasGoogle Scholar
[12] Voronoi, GZ. J. Reine Angew. Math. 1908;134:199 Google Scholar
[13] Okabe, A, Boots, B, Sugihara, K. Spatial Tesselations: Concepts and applications of voronoi diagrams, Chichester: Wiley, 1992 Google Scholar
[14] Lennard-Jones, JE, Devonshire, AF. Proc. of the Royals Soc. A 1937;163: 53 Google Scholar
[15] Yu, A, Amar, JG. Phys. Rev. Let. 2002;89:286103 Google Scholar
[16] Leach, AR. Molecular Modelling: Principles and Applications, 2nd edition. Prentice Hall, 2001. p.744 Google Scholar
[17] Hoover, WG. Phys. Rev. A 1985;31:1695 Google Scholar
[18] Bond, SD, Leimkuhler, BJ, Laird, BB. J. Comp. Phys. 1999;151:114 Google Scholar
[19] Caro, A, Van Swygenhoven, H. Phys. Rev. B 2001;63:134101 Google Scholar