Abstract
Molecular Dynamic (MD) simulations have been conducted to look at the melting and solidification of the Lennard-Jones argon (100) interface with small amounts (up to 6.0K) of undercooling and superheating. By combining the fully equilibrated bulk phases of liquid and solid in one simulation box and counting the number of solid-like particles, the interface velocities, i.e. the growth rate or melting rate, were obtained as a function of temperature. The melting temperature, where no growth or melting of crystal particle is expected, is T m * =0.668 which is close to that of the Gibbs free energy calculation. A linear dependence of growth or melting rate on temperature was found except for high superheating, ΔT > 6K. The high superheating is believed as the main source of slope discontinuity in the rate, not the misuse of initial regime as discussed in the earlier works.
Similar content being viewed by others
References
B. B. Laird and A. D. J. Haymet, The crystal/liquid interface: Structure and properties from computer simulation, Chem. Rev., 92 (1992) 1819–1837.
D. R. Uhlmann, J. F. Hays and D. Turnbull, The effect of high pressure on B2O3: Crystallization, desification, and the crystallization anomaly, Phys. Chem. Glasses, 8 (1967) 1–10.
J. Y. Tsao, M. J. Aziz, M. O. Thompson and P. S. Peercy, Asymmetric melting and freezing kinetics in silicon, Phys. Rev. Lett., 56 (1986) 2712–2715.
M. D. Kluge and J. R. Ray, Velocity versus temperature relation for solidification and melting of silicon: A molecular-dynamics study, Phys. Rev. B., 39 (1989) 1738–1746.
M. Iwamatsu and K. Horii, Interface kinetics of freezing and melting of Si and Na, Phys. Lett. A., 214 (1996) 71–75.
C. J. Tymczak and J. R. Ray, Asymmetric crystallization and melting kinetics in sodium: A molecular-dynamics study, Phys. Rev. Lett., 64 (1990) 1278–1281.
H. L. Tepper and W. J. Briels, Simulation of crystallization and melting of the FCC (100) interface: the crucial role of lattice imperfections, J. Crystal Growth, 230 (2001) 270–276.
H. L. Tepper and W. J. Briels, Crystallization and melting in the Lennard-Jones system: Equilibration, relaxation, and long-time dynamics of the moving interface, J. Chem. Phys., 115 (2001) 9434–9443.
V. G. Baidakov, G. G. Chernykh and S. P. Protsenko, Effect of the cut-off radius of the intermolecular potential on phase equilibrium and surface tension in Lennard-Jones systems, Chem. Phys. Lett., 321 (2000) 315–320.
M. P. Allen and D. J. Tildesley, Computer simulation of liquid, Oxford, 1987.
A. J. H. McGaughey and M. Kaviany, Thermal conductivity decomposition and analysis using molecular dynamics simulations. Part I. Lennard-Jones argon, Int. J. Heat Mass Transfer, 47 (2004) 1783–1798.
G. J. Martyna, D. J. Tobias and M. L. Klein, Constant pressure molecular dynamics algorithms, J. Chem. Phys., 101 (1994) 4177–4189.
S. E. Feller, Y. Zhang, R. W. Pastor and B. R. Brooks, Constant pressure molecular dynamics simulation: The Langevin piston method, J. Chem. Phys., 103 (1995) 4613–4621.
J. Q. Broughton and G. H. Gilmer, Molecular dynamics investigation of the crystal-fluid interface. I. Bulk properties, J. Chem. Phys., 79 (1983) 5095–5104.
J. K. Johnson, J. A. Zollweg and K. E. Gubbins, The Lennard-Jones equation of state revisited, Mol. Phys., 78 (1993) 591–618.
M. A. van der Hoef, Free energy of the Lennard-Jones solid, J. Chem. Phys., 113 (2000) 8142–8148.
O. G. Peterson, D. N. Batchelder and R. O. Simmons, Measurements of X-ray lattice constant, thermal expansivity, and isothermal compressibility of argon crystals, Phys. Rev., 150 (1966) 703–711.
M. Born and K. Huang, Dynamical Theory of Crystal Lattices, Oxford, 1962.
Ph Buffat and J. P. Borel, Size effect on the melting temperature of gold particles, Phys. Rev. A., 13 (1976) 2287–2298.
J. Daeges, H. Gleiter and J. H. Perepezko, Superheating of metal crystals, Phys. Lett. A., 119 (1986) 79–82.
J. G. Kirkwood, Statistical mechanics of fluid mixtures, J. Chem. Phys., 3 (1935) 300–313.
R. W. Zwanzig, High-temperature equation of state by a perturbation method. I. Nonpolar gases, J. Chem. Phys., 22 (1954) 1420–1426.
R. Agrawal and D. A. Kofke, Thermodynamic and structural properties of model system at solid-fluid coexistence, Mol. Phys., 85 (1995) 43–59.
S. N. Luo, A. Strachan and D. C. Swift, Nonequilibrium melting and crystallization of a model Lennard-Jones system, J. Chem. Phys., 120 (2004) 11640–11649.
S. Nosé and F. Yonezawa, Isothermal-isobaric computer simulations of melting and crystallization of a Lennard-Jones system, J. Chem. Phys., 84 (1986) 1803–1814.
H. E. A. Huitema, M. J. Vlot and J. P. van der Eerden, Simulations of crystal growth from Lennard-Jones melt: Detailed measurements of the interface structure, J. Chem. Phys., 111 (1999) 4714–4723.
Author information
Authors and Affiliations
Corresponding author
Additional information
This paper was recommended for publication in revised form by Associate Editor Dongsik Kim
Jae Dong Chung received his B.S. degree in Mechanical Engineering from Seoul National University, Korea, in 1990. He then received his M.S. and Ph.D. degrees from Seoul National University in 1992 and 1996, respectively. Dr. Chung is currently a Professor at the Mechanical Engineering at Sejong University in Seoul, Korea. He serves as a Director of General Affairs of the SAREK and the thermal division of KSME. Dr. Chung’s research interests include nano-scale heat transfer, phase change, material processing and HVAC&R.
Rights and permissions
About this article
Cite this article
Chung, J.D. Molecular dynamic simulation of the melting and solidification processes of argon. J Mech Sci Technol 23, 1563–1570 (2009). https://doi.org/10.1007/s12206-009-0418-0
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12206-009-0418-0