The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

• Main Authors: Dung Nguyen Trong, Van Cao Long, Ştefan Ţălu
• Format: Article
• Language: English
• Published: MDPI AG 2021-01-01
• Series: Journal of Composites Science
• Subjects: annealing time; crystallize process; molecular dynamics; NiAu alloy; structure
• Online Access: https://www.mdpi.com/2504-477X/5/1/18

This paper studies the influence of factors such as heating rate, atomic number, temperature, and annealing time on the structure and the crystallization process of NiAu alloy. Increasing the heating rate leads to the moving process from the crystalline state to the amorphous state; increasing the temperature (T) also leads to a changing process into the liquid state; when the atomic number (N), and t increase, it leads to an increased crystalline process. As a result, the dependence between size (l) and atomic number (N), the total energy of the system (E_tot) with N as l~N^−1/3, and −E_tot always creates a linear function of N, glass temperature (T_g) of the NiAu alloy, which is T_g = 600 K. During the study, the number of the structural units was determined by the Common Neighborhood Analysis (CNA) method, radial distribution function (RDF), size (l), and E_tot. The result shows that the influencing factors to the structure of NiAu alloy are considerable.