Understanding the heterogeneous kinetics of Al nanoparticles by simulations method

• Published in: Journal of molecular structure Vol. 1218; p. 128498
• Main Authors: Nguyen-Trong, Dung, Nguyen-Tri, Phuong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.10.2020
• Subjects: Al nanoparticles; Annealing times; Atomic numbers; Heating rates; Heterogeneous kinetics; Molecular dynamics; Temperature; Atomic numbers; Temperature; Heterogeneous kinetics; Annealing times; Heating rates; Molecular dynamics; Al nanoparticles
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.128498

This paper investigates the heterogeneous kinetics of Al nanoparticles (NPal) under the influence of atomic numbers, heating rates, temperature and different annealing times by simulations method Molecular dynamics (MD) combined with embedded interaction potential Sutton-Chen (SC) and free boundary conditions. The results heterogeneous kinetics of NPal have been examined through Radial Distribution Function (RDF), total energy of the system (Etot), size (D), Common Neighborhood Analysis (CNA) method. The results show, the crystallization process takes place at the crystallization temperature Tg = 600 K lead to structure unit number Face-Centred Cubic (FCC), Hexagonal Close-Packed (HCP), Amorphous (Amor) change. Our finding indicates that the D and Etot of NPal nanoparticle are proportional to the atomic number (N) as D ∼ N−1/3, Etot ∼ N−1. The formation of FCC and HCP, Amor structure units are affected by the number of atoms (N), heating rate, temperature (T) and annealing time (t). [Display omitted] •Molecular dynamics method investigate factors effacing the structure and the crystallization of Al nanoparticles.•Increase of heating rate favorites the phase transition from crystalline state to amorphous state.•Increase of atoms number leads to an increase of FCC, HCP and a decrease of Amor structure.•Relationship between particle size (D), number of atom (N) and energy Etot is found as follows: D ∼ N−1/3 and Etot ∼ N−1.•The crystallization found of NPal is of 600 K which is supported by experimental results in literature.