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

• Published in: Physica. B, Condensed matter Vol. 570; pp. 116 - 121
• Main Authors: Quoc, Tuan Tran, Trong, Dung Nguyen
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.10.2019; Elsevier BV
• Subjects: Al bulk; Aluminum; Atomic properties; Atomic structure; Atoms & subatomic particles; Boundary conditions; Crystallization; Crystallization temperature; Distribution functions; Energy distribution; Face centered cubic lattice; Molecular dynamics; Molecular structure; Phase transition; Phase transitions; Radial distribution; Structure; Temperature; Molecular dynamics; Structure; Al bulk; Phase transition; Crystallization temperature
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2019.06.022

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. •I have studied the effect of atomic number, temperature (T), tempering time (t) on the on the structure of Al bulk.•Determining success crystallization temperature (Tg) of Al5324 bulk is Tg = 600 K.•When increasing tempering rate at T = 600 K then first peak position of RDF and structure unit number FCC, HCP increases.