Molecular dynamics factors affecting on the structure, phase transition of Al bulk

Abstract

In this work, we study the effect of atomic number (N) at temperature (T), T = 300 K; effect of T to Al5324 bulk; effect of annealing time (t) to Al5324 bulk at crystallization temperature (Tg), effect of Tg = 600 K on structure, phase transition of Al bulk by Molecular Dynamics (MD) method with embedded Sutton-Chen (SC) potential and recirculating boundary conditions. The results were analyzed through Radial Distribution Function (RDF), total energy of the system (Etot), size (l), Common Neighborhood Analysis (CNA) method, crystallization temperature (Tg) (via relationship between Etot, T). The obtained results show that the size (l) of Al bulk is always proportional with atomic number (N) according to the formula l ∼ N−1/3 and the total energy of the system (Etot) always proportional to the number of atoms (N) according to the formula Etot ∼ N−1. In particular, Al bulk always exists in three types of structures, including: Face Centred Cubic (FCC), Hexagonal Close-Packed (HCP), and Amorphous (Amor) structure. When atomic number (N) is increased, the temperature (T) decreases and the tempering time (t) increases then the number units of FCC, HCP increases, Amor decreases leads to change structure and phase transition of Al bulk.