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Interphase Energies and Nonequilibrium Growth of γ-precipitates in Al-Ag: A DFT Study

Published online by Cambridge University Press:  09 March 2011

D. J. Watts
Affiliation:
Physics Department, U.S. Naval Academy, Annapolis, Maryland 21402, U.S.A.
D. D. Johnson
Affiliation:
Ames Laboratory and Iowa State University, Ames, IA 50011, U.S.A.
Daniel Finkenstadt
Affiliation:
Physics Department, U.S. Naval Academy, Annapolis, Maryland 21402, U.S.A.
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Abstract

Density-functional theory (DFT) calculations of interphase boundary energies provide useful input for many precipitate growth models in alloy systems [1]. One example is Al-Ag, where a rich variety of precipitate types exist, and the sizes and shapes are determined roughly by a Wulff construction, namely, minimizing surface free energies with respect to geometry. This is only a first approximation, however, as kinetic-considerations and crystallography do not allow for a uniform, isotropic growth. Consequently, a nonequilibrium growth model is developed for γ-plates [2], which attempts to connect semi-coherent (ledge) and incoherent (edge) interface growth rates in a way that incorporates shape and interface energies. Through this connection, we make a DFT model with approximate unit cells that mirror experimental conditions, which gives accurate predictions for precipitate aspect ratios and time-development of nonequilibrium shapes. Starting from an explicit calculation of Suzuki segregation of solute to stacking-faults, we find a mechanism for nucleation of nanoscale γ-plates on quenched defects, identify a bulk structure from a calculated phase diagram that gives the relevant HCP equilibrium precipitate structure occurring at 50 at.% Ag and calculate critical nucleation parameters for γ-precipitate formation. Applications to island-coarsening and lath morphology are also discussed.

Type
Research Article
Copyright
Copyright © Materials Research Society 2011

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References

[1] Finkenstadt, D. and Johnson, D.D., Phys. Rev. B 81, 014113 (2010); ibid. 73, 024101(2006).Google Scholar
[2] Finkenstadt, D. and Johnson, D.D., Mater. Sci. and Eng. A 525, 174 (2009).Google Scholar
[3] Wulff, G., Zeitschrift fur Krystallographie und Mineralogie 34, 449 (1901).Google Scholar
[4] Moore, K.T. and Howe, J.M., Acta Mater. 48, 4083 (2000).Google Scholar
[5] Kresse, G. and Hafner, J., Phys. Rev. B 47, R558 (1993); ibid. 49, 14251 (1994).Google Scholar
[6] Kresse, G. and Furthmuller, J., Comput. Mater. Sci. 6, 15 (1996); ibid. Phys. Rev. B 54, 11169(1996).Google Scholar
[7] Kresse, G. and Hafner, J., J. Phys.: Condens. Matter 6, 8245 (1994).Google Scholar
[8] Ceperley, D.M. and Alder, B.J., Phys. Rev. Lett. 45, 566 (1980).Google Scholar
[9] Perdew, J.P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).Google Scholar
[10] Monkhorst, H.J. and Pack, J.D., Phys. Rev. B 13, 5188 (1976).Google Scholar