Abstract
Molecular dynamic simulation was used to study the solidification process of liquid Fe with Sutton-Chen potential. Bond orientational order (BOO) parameters and Voronoi polyhedron index (VPI) method, named BOO+VPI method, were applied to identify atomic local structure and local volume precisely. During the solidification process, two large clusters were detected, one is an imperfect five-fold twinning structure, and the other is a lamellar structure. In addition, the density and order of the two clusters were analyzed along with their growth. All analyses suggest that the density and the order of the crystal nucleus increase gradually with the increase of the size, and the order of the crystal nucleus with the five-fold twinning structure is higher. Meanwhile, the embryos are always found in high structure-ordered region instead of high density region.
Access provided by Autonomous University of Puebla. Download to read the full chapter text
Chapter PDF
Similar content being viewed by others
References
S. Jungblut and C. Dellago, “Crystallization of a binary Lennard-Jones mixture,” Journal of Chemical Physics, 2011. 134(10).
D.W. Oxtoby, “Crystal nucleation in simple and complex fluids,” Philosophical Transactions of the Royal Society of London Series a-Mathematical Physical and Engineering Sciences, 2003. 361(1804): p. 419–427.
R. Li, Y.Q. Wu, and J.J. Xiao, “The nucleation process and the roles of structure and density fluctuations in supercooled liquid Fe,” The Journal of Chemical Physics, 2014. 140(3): p. 034503.
S. Auer and D. Frenkel, “Prediction of absolute crystal-nucleation rate in hard-sphere colloids,” Nature, 2001. 409(6823): p. 1020–1023.
B. O’Malley and I. Snook, “Crystal Nucleation in the Hard Sphere System,” Physical Review Letters, 2003. 90(8): p. 085702.
V. Luchnikov, et al., “Crystallization of dense hard sphere packings — Competition of hcp and fcc close order,” Journal of Molecular Liquids, 2002. 96–7: p. 185–194.
P. Harrowell and D.W. Oxtoby, “A molecular theory of crystal nucleation from the melt,” Journal of Chemical Physics, 1984. 80(4): p. 1639–46.
U. Gasser, A. Schofield, and D.A. Weitz, “ Local order in a supercooled colloidal fluid observed by confocal microscopy,” Journal of Physics-Condensed Matter, 2003. 15(1): p. S375–S380.
M. Li, et al., “Molecular dynamics investigation of dynamical heterogeneity and local structure in the supercooled liquid and glass states of Al,” Physical Review B, 2008. 77(18): p. 184202.
T. Yamamoto, “Molecular dynamics simulations of polymer crystallization in highly supercooled melt: Primary nucleation and cold crystallization,” The Journal of Chemical Physics, 2010. 133(3): p. 034904.
P.G. Vekilov, “Dense Liquid Precursor for the Nucleation of Ordered Solid Phases from Solution,” Crystal Growth & Design, 2004. 4(4): p. 671–685.
K. Schätzel and B.J. Ackerson, “Density fluctuations during crystallization of colloids,” Physical Review E, 1993. 48(5): p. 3766–3777.
P. Desre, A.R. Yavari, and P. Hicter, “Homogeneous nucleation via atomic density fluctuations in undercooled liquid metals,” Philosophical Magazine B (Physics of Condensed Matter, Electronic, Optical and Magnetic Properties), 1990. 61(1): p. 1–13.
P. Reinten Wolde and D. Frenkel, “Homogeneous nucleation and the Ostwald step rule,” Physical Chemistry Chemical Physics, 1999. 1(9): p. 2191–2196.
D. Erdemir, A.Y. Lee, and A.S. Myerson, “Nucleation of Crystals from Solution: Classical and Two-Step Models,” Accounts of Chemical Research, 2009. 42(5): p. 621–629.
T.M. Truskett, et al., “Structural precursor to freezing in the hard-disk and hard-sphere systems,” Physical Review E, 1998. 58(3): p. 3083–3088.
F. Sedlmeier, D. Horinek, and R.R. Netz, “Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study,” Journal of the American Chemical Society, 2011. 133(5): p. 1391–1398.
J.D. Honeycutt and H.C. Andersen, “Molecular dynamics study of melting and freezing of small Lennard-Jones clusters,” The Journal of Physical Chemistry, 1987. 91(19): p. 4950–4963.
W. Polak, “Structural properties of solid nuclei forming in Lennard–Jones clusters during simulated cooling,” Computational and Theoretical Chemistry, 2013. 1021(0): p. 268–274.
L. Koči, A.B. Belonoshko, and R. Ahuja, “Molecular dynamics study of liquid iron under high pressure and high temperature,” Physical Review B, 2006. 73(22): p. 224113.
W. Lechner and C. Dellago, “Accurate determination of crystal structures based on averaged local bond order parameters,” Journal of Chemical Physics, 2008. 129(11): p. 114707.
J. Russo and H. Tanaka, “Selection mechanism of polymorphs in the crystal nucleation of the Gaussian core model,” Soft Matter, 2012. 8(15): p. 4206–4215.
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 2016 TMS (The Minerals, Metals & Materials Society)
About this paper
Cite this paper
Luo, J., Xiao, J., Wu, Y. (2016). Homogeneous Nucleation and Inner Structure Evolution in Nucleus Fe from Classic Molecular Dynamics Simulation. In: TMS 2016 145th Annual Meeting & Exhibition. Springer, Cham. https://doi.org/10.1007/978-3-319-48254-5_38
Download citation
DOI: https://doi.org/10.1007/978-3-319-48254-5_38
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-48624-6
Online ISBN: 978-3-319-48254-5
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)