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Adapted solute drag model for impurity-controlled grain boundary motion

Published online by Cambridge University Press:  04 July 2014

Hao Sun  and
Chuang Deng
Hao Sun*
Affiliation:
Department of Mechanical Engineering, University of Manitoba, Winnipeg, Manitoba R3T 5V6, Canada
Chuang Deng*
Affiliation:
Department of Mechanical Engineering, University of Manitoba, Winnipeg, Manitoba R3T 5V6, Canada
*
a)Address all correspondence to this author. e-mail: dengc@ad.umanitoba.ca
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Abstract

In this study, impurity segregation and solute drag effects on grain boundary (GB) motion were investigated in a binary Al–Ni model system with an inclined Σ5 GB by direct molecular dynamics simulations. By extending the interface random walk method to impure systems, it was found that the GB mobility was significantly influenced by the segregated impurities, which generally decreased as the impurity concentration increased. Moreover, based on simulations at different temperatures and impurity concentrations, we validated that the solute drag effects can be well modeled by the theory proposed by Cahn, Lücke, and Stüwe (CLS model) more than 50 years ago, provided that proper adaptations were made. In particular, we found that in strongly segregated GB system, the boundary mobility was deeply correlated to the impurity diffusivity in the direction perpendicular to the boundary plane in the frame of the moving boundary, instead of the impurity bulk diffusivity assumed in the original CLS model and many past studies.

Keywords

grain boundariesalloysimulation
Type
Articles
Information
Journal of Materials Research , Volume 29 , Issue 12 , 28 June 2014 , pp. 1369 - 1375
Copyright
Copyright © Materials Research Society 2014 

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References

REFERENCES

Lücke, K. and Detert, K.: A quantitative theory of grain-boundary motion and recrystallization in metals in the presence of impurities. Acta Metall. 5, 628 (1957).CrossRefGoogle Scholar
Mendelev, M.I. and Srolovitz, D.J.: A regular solution model for impurity drag on a migrating grain boundary. Acta Mater. 49, 589 (2001).Google Scholar
Deng, C. and Schuh, C.A.: Atomistic simulation of slow grain boundary motion. Phys. Rev. Lett. 106, 045503 (2011).Google Scholar
Janssens, K.G.F., Olmsted, D., Holm, E.A., Foiles, S.M., Plimpton, S.J., and Derlet, P.M.: Computing the mobility of grain boundaries. Nat. Mater. 5, 124 (2006).CrossRefGoogle ScholarPubMed
Deng, C. and Schuh, C.A.: Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations. Phys. Rev. B 84, 214102 (2011).Google Scholar
Mendelev, M.I., Srolovitz, D.J., Ackland, G.J., and Han, S.: Effect of Fe segregation on the migration of a non-symmetric Σ5 tilt grain boundary in Al. J. Mater. Res. 20, 208 (2011).CrossRefGoogle Scholar
Zhang, H., Du, D., and Srolovitz, D.J.: Effects of boundary inclination and boundary type on shear-driven grain boundary migration. Philos. Mag. 88, 243 (2008).CrossRefGoogle Scholar
Rollett, A.D., Gottstein, G., Shvindlerman, L.S., and Molodov, D.A.: Grain boundary mobility – A brief review. Z. Für. Met. 95, 226 (2004).Google Scholar
Trautt, Z.T., Upmanyu, M., and Karma, A.: Interface mobility from interface random walk. Science 314, 632 (2006).Google Scholar
Lücke, K. and Stüwe, H.P.: On the theory of impurity controlled grain boundary motion. Acta Metall. 19, 1087 (1971).Google Scholar
Gottstein, G. and Shvindlerman, L.S.: Grain Boundary Migration in Metals: Thermodynamics, Kinetics, Applications (CRC Press, Boca Raton, FL, 1999).Google Scholar
Klement, U., Erb, U., El-Sherik, A.M., and Aust, K.T.: Thermal stability of nanocrystalline Ni. Mater. Sci. Eng., A 203, 177 (1995).Google Scholar
Millett, P.C., Selvam, R.P., and Saxena, A.: Stabilizing nanocrystalline materials with dopants. Acta Mater. 55, 2329 (2007).CrossRefGoogle Scholar
Detor, A.J. and Schuh, C.A.: Microstructural evolution during the heat treatment of nanocrystalline alloys. J. Mater. Res. 22, 3233 (2011).Google Scholar
Millett, P.C., Selvam, R.P., and Saxena, A.: Molecular dynamics simulations of grain size stabilization in nanocrystalline materials by addition of dopants. Acta Mater. 54, 297 (2006).Google Scholar
Trelewicz, J.R. and Schuh, C.A.: Grain boundary segregation and thermodynamically stable binary nanocrystalline alloys. Phys. Rev. B 79, 094112 (2009).Google Scholar
Mendelev, M.I. and Srolovitz, D.J.: Impurity effects on grain boundary migration. Modell. Simul. Mater. Sci. Eng. 10, R79 (2002).CrossRefGoogle Scholar
Cahn, J.W.: The impurity-drag effect in grain boundary motion. Acta Metall. 10, 789 (1962).CrossRefGoogle Scholar
Mendelev, M.I. and Srolovitz, D.J.: Kink model for extended defect migration in the presence of diffusing impurities: Theory and simulation. Acta Mater. 49, 2843 (2001).CrossRefGoogle Scholar
Xie, X. and Mishin, Y.: Monte Carlo simulation of grain boundary segregation and decohesion in NiAl. Acta Mater. 50, 4303 (2002).Google Scholar
Kaigorodov, V.N., Klotsman, S.M., Kurkin, M.I., and Dyakin, V.V.: Segregation of atomic probes and interstitial impurities in the grain boundary core and outside grain boundaries in 3d, 4d and 5d metals. Mater. Sci. Forum 294–296, 431 (1999).Google Scholar
Gordon, P. and Vandermeer, R.A.: Mechanism of boundary migration in recrystallization. Trans. Metall. Soc. AIME 224, 917 (1962).Google Scholar
Rutter, J.W. and Aust, K.T.: Kinetics of grain boundary migration in high-purity lead containing very small additions of silver and gold. Trans. AIME 218, 682 (1960).Google Scholar
Millett, P.C., Selvam, R.P., Bansal, S., and Saxena, A.: Atomistic simulation of grain boundary energetics – Effects of dopants. Acta Mater. 53, 3671 (2005).CrossRefGoogle Scholar
Suzuki, A. and Mishin, Y.: Atomistic modeling of point defects and diffusion in copper grain boundaries. Interface Sci. 11, 131 (2003).Google Scholar
Olmsted, D.L., Holm, E.A., and Foiles, S.M.: Survey of computed grain boundary properties in face-centered cubic metals—II: Grain boundary mobility. Acta Mater. 57, 3704 (2009).Google Scholar
Sun, H. and Deng, C.: Direct quantification of solute effects on grain boundary motion by atomistic simulations. Comp. Mater. Sci. (2014, accepted).Google Scholar
Plimpton, S.: Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1 (1995).Google Scholar
Purja Pun, G.P. and Mishin, Y.: Development of an interatomic potential for the Ni-Al system. Philos. Mag. 89, 3245 (2009).Google Scholar
Frolov, T., Divinski, S.V., Asta, M., and Mishin, Y.: Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries. Phys. Rev. Lett. 110, 255502 (2013).CrossRefGoogle ScholarPubMed
Balluffi, R.W., Allen, S., and Carter, W.C.: Kinetics of Materials (John Wiley & Sons, Hoboken, NJ, 2005).CrossRefGoogle Scholar
Hersent, E., Marthinsen, K., and Nes, E.: The effect of solute atoms on grain boundary migration: A solute pinning approach. Metall. Mater. Trans., A 44, 3364 (2013).Google Scholar
Cantwell, P.R., Tang, M., Dillon, S.J., Luo, J., Rohrer, G.S., and Harmer, M.P.: Grain boundary complexions. Acta Mater. 62, 1 (2014).Google Scholar
Li, J.: AtomEye: An efficient atomistic configuration viewer. Modell. Simul. Mater. Sci. Eng. 11, 173 (2003).Google Scholar