The Crystallization Process Research of Al Metal by Molecular Dynamics Methods

摘要

The content of this article, study crystallization process of Al metal by Molecular Dynamics simulation method with embedded interaction potential Sutton-Chen (SC) and recirculating boundary conditions. The results of the study influence of the heating rate 4x10~(14) K/s, 2x10~(14) K/s, 4x10~(13) K/s, 2x10~(13) K/s, 4x10~(12) K/s with Mal_(8788); Al metal with atoms number (N), N = 4000 atoms (Mal_(4000)), 5324 atoms (Mal_(5324)), 6912 atoms (Mal_(6912)), 8788 atoms (Mal_(8788)) at temperature (T), T = 300 K; annealing time (t), t = 0 ps, 50 ps, 100 ps, 150 ps, 250 ps of Mal_(8788) at the glass temperature (T_g), T_g = 600 K. The results got the show, when increases heating rate leads to the crystallization process of Al metal decreases correspond to the process move from crystallization state to an amorphous state and heating rate appropriately is 4x10~(12) K/s. When increases atomic number (N) at the temperature (T), T = 300 K, and the increases tempering time (t) at glass temperature (T_g), T_g = 600 K then the structures units number Face-Centred Cubic (FCC), Hexagonal Close-Packed (HCP) increases, Amorphous (Amor) decreases correspond to r = 2.80 A, size (l) increases, the total energy of the system (E_(tot)) decreases, these results satisfies with l ~ N~(-1/3), E_(tot) ~ N~(-1). The results got a show, at temperature T = 300 K, the metal Mal_(8788) always at amorphous and at T = 800 K it is always liquid. When increasing time annealing does not change the structure and crystallization process. When increasing tempering time at glass temperature (T_g), T_g = 600 K leads to the crystallization process increased corresponding to structure units number FCC, HCP increases, Amor decreases.