Abstract
We present simulations of the formation of Ni3Si precipitates using a combination of molecular dynamics (MD) and the Metropolis Monte Carlo (MMC) method. Applying this technique to a Ni-Si solid solution in Cu matrix leads to Ni3Si precipitates with L12 structure as observed in experiments. Since L12 structured precipitates are most relevant for precipitation strengthening of several alloys, we focus on planar defects and dislocations in Ni3Si and Ni3Al. Ab initio calculations of the generalised stacking fault energies of Ni3Si presented in our previous work [S. Hocker, H. Lipp, E. Eisfeld, S. Schmauder, J. Roth, J. Chem. Phys. 149, 024701 (2018)] revealed that the complex stacking fault is not stable and the inflection point as well as the minimum corresponding to the antiphase boundary is shifted. In this study it is shown that this behaviour can be understood from the analysis of charge densities. Furthermore, the consequences on dislocations in Ni3Si and Ni3Al are discussed and interactions of edge dislocations with Ni3Si and Ni3Al precipitates are simulated.
Similar content being viewed by others
References
S. Hocker, H. Lipp, E. Eisfeld, S. Schmauder, J. Roth, J. Chem. Phys. 149, 024701 (2018)
F. Soisson, A. Barbu, G. Martin, Acta Mater. 44, 3789 (1996)
S. Hocker, P. Binkele, S. Schmauder, Appl. Phys. A 115, 679 (2014)
F. De Geuser, B.M. Gable, B.C. Muddle, Philos. Mag. 91, 315 (2011)
S. Sajadi, S. Hocker, A. Mora, P. Binkele, J. Seeger, S. Schmauder, Phys. Status Solidi B 254, 1600407 (2017)
J.Y. Cheng, B.B. Tang, F.X. Yu, B. Shen, J. Alloys Compd. 614, 189 (2014)
Q. Lei, Z. Li, M.P. Wang, L. Zhang, Z. Xiao, Y.L. Jia, Mater. Sci. Eng. A 527, 6728 (2010)
S.A. Lockyer, F.W. Noble, J. Mater. Sci. 29, 218 (1994)
Q. Lei, Z. Li, T. Xiao, Y. Pang, Z.Q. Xiang, W.T. Qiu, Z. Xiao, Intermetallics 42, 77 (2013)
Q. Lei, Z. Li, C. Dai, J. Wang, X. Chen, J.M. Xie, W.W. Yang, D.L. Chen, Mater. Sci. Eng. A 572, 65 (2013)
Y.N. Osetsky, D.J. Bacon, J. Nucl. Mater. 323, 268 (2003)
C. Kohler, P. Kizler, S. Schmauder, Mater. Sci. Eng. A 400, 481 (2005)
S. Hocker, D. Rapp, S. Schmauder, Phys. Status Solidi B 254, 1600479 (2017)
J. Stadler, R. Mikulla, H.-R. Trebin, Int. J. Mod. Phys. C 8, 1131 (1997)
J. Roth, F. Gähler, H.-R. Trebin, Int. J. Mod. Phys. C 11, 317 (2000)
O.N. Mryasov, Y.N. Gornostyrev, M. van Schilfgaarde, A.J. Freeman, Acta Mater. 50, 4545 (2002)
H. Hou, Z. Wen, Y. Zhao, L. Fu, N. Wang, P. Han, Intermetallics 44, 110 (2014)
N.S. Stoloff, Int. Mater. Rev. 34, 153 (1989)
M.J. Mills, The flow strength anomaly in metals and intermetallic compounds (Dordrecht, Springer Netherlands, 2000), pp. 469–478
V. Vitek, V. Paidar, Chapter 87 – non-planar dislocation cores: a ubiquitous phenomenon affecting mechanical properties of crystalline materials, in A tribute to F.R.N. Nabarro, volume 14 of dislocations in solids, edited by J.P. Hirth (Elsevier, 2008), pp. 439–514
Y.M. Wang-Koh, Mater. Sci. Technol. 33, 934 (2017)
H.M. Tawancy, N.M. Abbas, A.I. Al-Mana, T.N. Rhys-Jones, J. Mater. Sci. 29, 2445 (1994)
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21, 1087 (1953)
A. Stukowski, Model. Simul. Mater. Sci. Eng. 18, 015012 (2010)
J.D. Honeycutt, H.C. Andersen, J. Phys. Chem. 91, 4950 (1987)
A. Stukowski, V.V. Bulatov, A. Arsenlis, Model. Simul. Mater. Sci. Eng. 20, 085007 (2012)
G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)
G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996)
G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
G. Kresse, J. Joubert, Phys. Rev. B 59, 1758 (1999)
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
A. Kokalj, Comput. Math. Sci. 28, 155 (2003)
P.L. Williams, Y. Mishin, J.C. Hamilton, Model. Simul. Mater. Sci. Eng. 14, 817 (2006)
M.I. Mendelev, M. Asta, M.J. Rahman, J.J. Hoyt, Philos. Mag. 89, 3269 (2009)
T. Miyazawa, T. Fujii, S. Onaka, M. Kato, J. Mater. Sci 46, 4228 (2011)
J.M. Chen, T.S. Sun, R.K. Viswanadham, J.A.S. Green, Metall. Trans. A 8, 1935 (1977)
Y. Mishin, Acta Mater. 52, 1451 (2004)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Hocker, S., Lipp, H. & Schmauder, S. Precipitation, planar defects and dislocations in alloys: Simulations on Ni3Si and Ni3Al precipitates. Eur. Phys. J. Spec. Top. 227, 1559–1574 (2019). https://doi.org/10.1140/epjst/e2019-800154-6
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjst/e2019-800154-6