Paper Titles
Microstructure Modeling as a Tool to Optimize Forging of Critical Aircraft Parts
p.683
Position Resolved In-Situ X-Ray Observation of Recrystallization and Its Description by Self-Organized Criticality
p.689
Grain Boundary Dynamics in High Magnetic Fields. Fundamentals and Implications for Materials Processing
p.697
Modeling the Impact of Grain Boundary Properties on Microstructural Evolution
p.707
Anisotropy in Grain Boundary Thermo-Kinetics: Atomic-Scale Computer Simulations
p.715
Five-Parameter Grain Boundary Character Distribution in Fe-1%Si
p.727
Effect of Anisotropic Interfacial Energy on Grain Boundary Distributions during Grain Growth
p.733
Grain Boundaries with High Misorientation and Low Mobility
p.739
New Understanding of Abnormal Grain Growth Approached by Solid-State Wetting along Grain Boundary or Triple Junction
p.745

Anisotropy in Grain Boundary Thermo-Kinetics: Atomic-Scale Computer Simulations

Article Preview

Abstract:

Anisotropy in grain boundary “thermo-kinetics” is central to our understanding of microstructural evolution during grain growth and recrystallization. This paper focusses on role of atomic-scale computer simulation techniques, in particular molecular dynamics (MD), in extracting fundamental grain boundary properties and elucidating the atomic-scale mechanisms that determine these properties. A brief overview of recent strides made in extraction of grain boundary mobility and energy is presented, with emphasis on plastic strain induced boundary motion (p-SIBM) during recrystallization and curvature driven boundary motion (CDBM) during grain growth. Simulations aimed at misorientation dependence of the grain boundary properties during p-SIBM and CDBM show that boundary mobility and energy exhibit extrema at high symmetry misorientations and boundary mobility is comparatively more anisotropic during CDBM. This suggests that boundary mobility is dependent on the driving force. Qualitative observations of the atomic-scale mechanisms in play during boundary motion corroborate the simulation data. p-SIBM is dominated by motion of dislocation-interaction induced stepped structure of the grain boundaries, while correlated shuffling of group of atoms preceded by rearrangement of grain boundary free volume due to single atomic-hops across the grain boundary is frequently observed during CDBM. Comparison of the simulation results with high-purity experimental data extracted in Al indicates that while there is excellent agreement in misorientation dependent anisotropic properties, there are significant differences in values of boundary mobility and migration activation enthalpy. This strongly suggests that minute concentration of impurities retard grain boundary kinetics via impurity drag. Finally, the paper briefly discusses current and future challenges facing the computer simulation community in studying grain boundary systems in real materials where extrinsic effects (vacancy, impurity, segregation and particle effects) significantly alter the microscopic structure-mechanism relations and play a decisive role in determining the boundary properties.

You might also be interested in these eBooks
Recrystallization and Grain Growth View Preview

Info:

Periodical:

Materials Science Forum (Volumes 467-470)

Pages:

715-726

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.467-470.715

Citation:

Cite this paper

Online since:

October 2004

Authors:

Moneesh Upmanyu, Zachary T. Trautt, Branden B. Kappes

Keywords:

Anisotropic Thermo-Kinetics, Atomic-Scale Simulation, Capillarity Fluctuation Method CFM, Curvature Driven Boundary Motion CDBM, Embedded Atom Method (EAM), Grain Boundary Energy, Grain Boundary Mobility, Grain Boundary Stiffness, Lennard-Jones Potential, Migration Mechanism, Molecular Dynamic (MD), Plastic Strain Induced Boundary Motion p-SIBM

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2004 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

References

[1] Gottstein, G. and Shvindlerman, L. S. Grain boundary migration in metals: Thermodynamics, kinetics, applications. CRC Press, (1999).

DOI: 10.1201/9781420054361

Google Scholar

[2] Humphreys, F. J. and Hatherley, M. Recrystallization and Related Annealing Phenomena. Pergamon Press, (1995).

Google Scholar

[3] Vandermeer, R. A. and Jensen, D. J. The migration of high angle boundaries during recrystallization. Int. Sci., 6(1-2): 95-104, (1998).

Google Scholar

[4] Taylor, J. E. II-Mean curvature and weighted mean curvature. Acta Met. Mater., 40(7): 1475- 1485, (1992).

DOI: 10.1016/0956-7151(92)90091-r

Google Scholar

[5] Beeler Jr., J. R. Radiation effects: Computer experiments. Elsevier Science, (1983).

Google Scholar

[6] Allen, M. P. and Tildesley, D. J. Computer simulation of liquids. Oxford University Press, (1989).

Google Scholar

[7] Foiles, S. M., Baskes, M. I. and Daw, M. S. Embedded atom method functions for the FCC metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys. Rev. B, 33(12): 7983-7991, (1986).

DOI: 10.1103/physrevb.33.7983

Google Scholar

[8] Srolovitz, D. J., Chen, S. P. and Voter, A. F. Computer simulation of surfaces and 001 symmetric tilt boundaries Ni, Al and Ni3Al. J. Mater. Res., 4(1): 62-77, (1989).

DOI: 10.1557/jmr.1989.0062

Google Scholar

[9] Sutton, A. P. and Balluffi, R. W. Interfaces in Crystalline Materials, Monographs on the Physics and Chemistry of Materials. Clarendon Press, 1995. 12.

Google Scholar

[10] Gottstein, G., Molodov, D. A. and Shvindlerman, L. S. Grain boundary migration in metals: Recent developments. Int. Sci., 6(1-2): 7-22, (1998).

Google Scholar

[11] Upmanyu, M., Srolovitz, D. J., Shvindlerman, L. S. and Gottstein, G. Misorientation dependence of intrinsic grain boundary mobility: Simulation and experiment. Acta Met., 47(14): 3901-3914, (1999).

DOI: 10.1016/s1359-6454(99)00240-2

Google Scholar

[12] Gottstein, G. Evolution of recrystallization textures: Classical approaches and recent advances Textures of materials, Parts 1 and 2. Mat. Sci. Forum, 408(4): 1-24, (2002).

DOI: 10.4028/www.scientific.net/msf.408-412.1

Google Scholar

[13] Upmanyu, M., Smith, R. W. and Srolovitz, D. J. Atomistic simulation of curvature driven grain boundary migration. Int. Sci., 6: 41, (1998).

Google Scholar

[14] Zhang, H., Upmanyu, M. and Srolovitz, D. J. to be published.

Google Scholar

[15] Najafabadi, R., Srolovitz, D. J. and LeSar, R. Thermodynamic and structural properties of.

Google Scholar

[1] tilt twist boundaries in gold. J. Mater. Res., 6(5): 999-1011, (1991).

Google Scholar

[16] Gottstein, G. and Shvindlerman, L. S. The compensation effect in thermally activated interface processes. Int. Sci., 6(4): 265-276, (1998).

Google Scholar

[17] Sch¨onfelder, B., Wolf, D., Phillpot, S. R. and Furtkamp, M. Molecular dynamics method for the simulation of grain boundary migration. Int. Sci., 5(4): 245-262, (1997).

Google Scholar

[18] Hoyt, J. J., Asta, M. and Karma, A. Method for computing the anisotropy of the solid-liquid interfacial free energy. Phys. Rev. Lett., 86(24): 5530-5533, (2001).

DOI: 10.1103/physrevlett.86.5530

Google Scholar

[19] Hoyt, J. J., Asta, M. and Karma, A. Atomistic simulation methods for computing kinetic coefficient in solid-liquid systems. Int. Sci., 10(2-3): 181-189, (2002).

Google Scholar

[20] Voter, A. F., Montalenti, F. and Germann, T. C. Extending the time scale in atomistic simulation of materials. Ann. Rev. Mater. Res., 32: 321-346, (2002).

DOI: 10.1146/annurev.matsci.32.112601.141541

Google Scholar

[21] Upmanyu, M., Hassold, G. N., Kazaryan, A., Holm, E. A., Wang, Y., Patton, B. and Srolovitz, D. J. Boundary mobility and energy anisotropy effects on microstructural evolution during grain growth. Int. Sci., 10(2-3): 201-216, 2002. This article was processed using the LATEX macro package with TTP style.

DOI: 10.1023/a:1015832431826

Google Scholar