Abstract
In this paper we present three-dimensional molecular dynamics simulations of dislocation nucleation and propagation during thin film deposition. Aiming to identify mechanisms of dislocation nucleation in polycrystalline thin films, we choose the film material to be the same as the substrate - which is stressed. Tungsten and aluminum are taken as representatives of BCC and FCC metals, respectively, in the molecular dynamics simulations. Our studies show that both glissile and sessile dislocations are nucleated during the deposition, and surface steps are preferential nucleation sites of dislocations. Further, the results indicate that dislocations nucleated on slip systems with large Schmid factors more likely survive and propagate into the film. When a glissile dislocation is nucleated, it propagates much faster horizontally than vertically into the film. The mechanisms and criteria of dislocation nucleation are essential to the implementation of the atomistic simulator ADEPT.
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References
W. Burton, N. Cabrera, and F. Frank, Trans. Roy. Soc. London A243, 299 (1951).
H. Huang, G. H. Gilmer and T. Diaz de la Rubia, J. Appl. Phys. 84, 3636 (1998).
G. H. Gilmer, H. Huang, T. Diaz de la Rubia, J. D. Torre and F. Baumann, Thin Solid Films 365, 189 (1999).
H. Huang and G. H. Gilmer, J. Computer Aided Materials Design 6, 117 (1999).
G. H. Gilmer, H. Huang, T. Diaz de la Rubia and C. Roland, Comp. Mater. Sci. 12, 354 (1998).
H. Huang and G. H. Gilmer, J. Computer Aided Materials Design 7 (2001) in press.
F. H. Baumann, D. L. Chopp, T. Diaz de la Rubia, G. H. Gilmer, J. E. Greene, H. Huang, S. Kodambaka, P. O’Sullivan, and. I. Petrov, MRS Bulletin 26, 182 (2001).
F. C. Frank and J. H. van der Merwe, Proc. Roy. Soc. A198, 205 (1949).
L. Dong, J. Schnitker, R. W. Smith and D. J. Srolovitz, J. Appl. Phys. 83, 217 (1998).
W. C. Liu, S. Q. Shi, C. H. Woo and Hanchen Huang, Comp. Mater. Sci. (2001) accepted.
W. C. Liu, S. Q. Shi, C. H. Woo, and Hanchen Huang, Computer Modeling in Engineering & Sciences (2001) submitted.
G. J. Ackland and R. Thetford, Phil. Mag. A56, 15 (1987).
F. Ercolessi and J. Adams, Europhys. Lett. 26, 583 (1994).
A. Nyberg and T. Schlick, J. Chem. Phys. 95, 4989 (1991).
M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).
H. Huang, M. Caturla, L. Marques, and T. Diaz de la Rubia, “Formulation of Atomic Level Stress Tensor in Silicon”, LLNL Report UCRL-ID-231669, 1998.
B. A. Bilby, R. Bullough and E. Smith, Proc. Roy. Soc. A231, 263 (1955).
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Liu, W.C., Wang, Y.X., Woo, C.H. et al. Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films. MRS Online Proceedings Library 677, 732 (2001). https://doi.org/10.1557/PROC-677-AA7.32
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DOI: https://doi.org/10.1557/PROC-677-AA7.32