Abstract
A kinetic Monte Carlo approach is used to study the behaviour of Ni and Mn solutes in \(\alpha\)-Fe containing Cu, Ni and Mn foreign atoms. The simulation method is based on a vacancy diffusion model. Regarding precipitation, the crucial parameters of this method are the mixing energies of all contained elements. These are determined using ab initio calculations taking into account temperature by varying the lattice constant. It is found that the behaviour of Ni and Mn solutes which can form NiMn-precipitates, NiMn-shells around Cu precipitates or stay in solution changes significantly with small changes in the mixing energies.
Similar content being viewed by others
References
M.K. Miller, B.D. Wirth, G.R. Odette, Mater. Sci. Eng. A 353, 133 (2003)
J.T. Buswell, W.J. Phythian, R.J. McElroy, S. Dumbill, P.H.N. Ray, J. Mace, R.N. Sinclair, J. Nucl. Mater. 225, 196 (1997)
P. Auger, P. Pareige, M. Akamatsu, J.-C. Van Duysen, J. Nucl. Mater. 211, 194 (1994)
M.K. Miller, M.G. Burke, J. Nucl. Mater. 195, 68 (1992)
P.J. Othen, M.L. Jenkins, G.D.W. Smith, Philos. Mag. A 70, 1 (1994)
P.J. Othen, M.L. Jenkins, G.D.W. Smith, W.J. Phythian, Philos. Mag. Lett. 64, 383 (1991)
G.R. Odette, G.E. Lucas, Radiation effects and defects in solids: incorporating plasma. Plasma Sci. Technol. 144, 189 (1998)
Y.R. Wen, A. Hirata, Z.W. Zhang, T. Fujita, C.T. Liu, J.H. Jiang, M.W. Chen, Acta Mater. 61, 2133 (2013)
D. Isheim, M.S. Gagliano, M.E. Fine, Acta Mater. 54, 841 (2005)
S. Schmauder, P. Binkele, Comput. Mater. Sci. 24, 42 (2002)
P. Binkele, Atomistische Modellierung und Computersimulation der Ostwald-Reifung von Ausscheidungen beim Einsatz von kupferhaltigen Stählen. PhD thesis, University of Stuttgart (2006)
F. Soisson, A. Barbu, G. Martin, Acta Mater. 44, 3789 (1996)
F. Soisson, C.-C. Fu, Phys. Rev. B 76, 214102 (2007)
E. Vincent, C.S. Becquart, C. Pareige, P. Pareige, C. Domain, J. Nucl. Mater. 373, 387 (2008)
E. Vincent, C.S. Becquart, C. Domain, J. Nucl. Mater. 351, 88 (2006)
C.L. Liu, G.R. Odette, B.D. Wirth, G.E. Lucas, Mater. Sci. Eng. A 238, 202 (1997)
E. Vincent, C.S. Becquart, C. Domain, Nucl. Instrum. Methods Phys. Res. 255, 78 (2007)
G.R. Odette, B.D. Wirth, J. Nucl. Mater. 251, 157 (1997)
F. Soisson, C.-C. Fu, Solid State Phenom. 129, 31 (2007)
G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)
G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)
G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996)
G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
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)
G. Mills, H. Jonsson, G.K. Schenter, Surf. Sci. 324, 305 (1995)
H. Jonsson, G. Mills, K.W. Jacobsen, Classical and Quantum Dynamics in Condensed Phase Simulations (World Scientific, Singapore, 1998)
G. Fuster, N.E. Brener, J. Callaway, J.L. Fry, Y.Z. Zhao, D.A. Papaconstantopoulos, Phys. Rev. B 38, 423 (1988)
D. Hobbs, J. Hafner, D. Spis̆ák, Phys. Rev. B 68, 014407 (2003)
M. Zelený, M. S̆ob, J. Hafner, Phys. Rev. B 80, 144414 (2009)
Acknowledgements
Support from the DFG through Collaborative Research Centre 716, Project B.2 and from DFG SCHM746/101-1 is gratefully acknowledged.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Hocker, S., Binkele, P. & Schmauder, S. Precipitation in \(\alpha\)-Fe based Fe-Cu-Ni-Mn-alloys: behaviour of Ni and Mn modelled by ab initio and kinetic Monte Carlo simulations. Appl. Phys. A 115, 679–687 (2014). https://doi.org/10.1007/s00339-013-7850-9
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00339-013-7850-9