Molecular dynamics simulation of aluminium melting

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Solid–liquid phase transition has been simulated by the molecular dynamics method, using isobaric–isoenthalpic ensemble. For interatomic potential, glue potential has been selected. The original algorithm for bookkeeping of the information on neighbouring relationships of the atoms has been developed and used in this research. Time consumption for calculation of interatomic forces has been reduced from o(N2) to o(N) by the use of this algorithm.

Calculations show that phase transition from solid to liquid occurs between 1,000 K and 1,300 K. The simulated temperature of phase transition is higher than the experimental value due to the absence of crystal defects. If constant heat flux is supplied, temperature decreases during melting because the superheated state becomes unstable. During the cooling process, no significant changes of the observed variables were detected due to the high cooling rate, which prevents crystallisation.


  • [1] Ercolessi, F., Adams, J. B. (1994): Interatomic potentials from first-principles calculations: the force-matching method. Europhysics Letters, 26, pp. 583–588.

  • [2] Frenkel, D., Smit, B. (2002): Understanding Molecular Simulation. San Diego: Academic Press; pp. 545–558.

  • [3] Bombač, D., Kugler, G. (2015): Influence of diffusion asymmetry on kinetic pathways in binary Fe-Cu alloy: a kinetic Monte Carlo study. Journal of Materials Engineering and Performance, 24, pp. 2382–2389.

  • [4] Heffelfinger, G. S., Swol, F. (1994): Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD). Journal of Chemical Physics, 100, pp. 7548–7552.

  • [5] Tulley, C. T., Gilmer, G. H. (1979): Molecular dynamics of surface diffusion. I. The motion of adatoms and clusters. Journal of Chemical Physics, 71, pp. 7968–7972.

  • [6] Ivanov, V. A., Mishin, Y. (2008): Dynamics of grain boundary motion coupled to shear deformation: an analytical model and its verification by molecular dynamics. Physical Review B, 78, 064106.

  • [7] Schönfelder, B., Wolf, D., Phillpot, S. R., Furtkamp, M. (1997): Molecular-dynamics method for the simulation of grain-boundary migration. Interface Science, 5, pp. 245–262.

  • [8] Yamakov, V., Wolf, D., Phillpot, S. R., Mukherjee, A. K., Gleiter, H. (2002): Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation. Nature Materials, 1, pp. 45–49.

  • [9] Yamakov, V., Wolf, D., Salazar, M., Phillpot, S. R., Gleiter, H. (2001): Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation. Acta Materialia, 49, pp. 2713–2722.

  • [10] Alavi, S., Thompson, D. L. (2006): Molecular dynamics simulations of the melting of aluminum nanoparticles. Journal of Physical Chemistry A, 110, pp. 1518–1523.

  • [11] Puri, P., Yang, V. (2007): Effect of particle size on melting of aluminum at nano scales. Journal of Physical Chemistry C, 111, pp. 11776–11783.

  • [12] Andersen, H. C. (1980): Molecular dynamics simulation at constant pressure and/or temperature. Journal of Physical Chemistry, 72, pp. 2384–2393.

  • [13] Davey, W. P. (1925): Precision measurements of the lattice constants of twelve common metals. Physical Review, 25, pp. 753–761.

  • [14] Landau, L. D., Lifshitz, E. M. (1980): Statistical Physics. London: Pergamon; 87 p.

  • [15] Allen, M. P., Tildesley, D. J. (1989): Computer Simulation of Liquids. Oxford: Oxford Science; pp. 73–75.

  • [16] Jin, Z. H., Lu, K. (1998): Melting of surface-free bulk single crystals. Philosophical Magazine Letters, 78, pp. 29–35.

  • [17] Phillpot, S. R., Lutsko, J. F., Wolf, D., Yip, S. (1989): Molecular-dynamics study of lattice-defect-nucleated melting in silicon. Physical Review B, 40, pp. 2831–2840.

  • [18] Mei, Q. S., Lu, K. (2007): Melting and superheating of crystalline solids: from bulk to nanocrystals. Progress in Materials Science, 52, pp. 1175–1262.

  • [19] Solhjoo, S., Simchi, A., Aashuri, H. (2012): Molecular dynamics simulation of melting, solidification and remelting processes of aluminum. Transactions of Mechanical Engineering, 36, pp. 13–23.

  • [20] Sarkar, A., Barat, P., Mukherjee, P. (2006): Molecular dynamics simulation of rapid solidification of Aluminum under pressure. International Journal of Modern Physics B, 22, pp. 2781–2785.

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