Molecular dynamics study influence of factors on the structure, phase transition, and crystallization of the Ag1-xAux, x = 0.25, 0.5, 0.75 alloy

Abstract

In this research, Molecular Dynamics (MD) method simulations were used to study the influence factors such as concentration of Au doping in Ag1-xAux alloy, atomic number, temperature, annealing time on the structure, transition process phase, and crystallization of Ag1-xAux alloy by choosing Sutton-Chen (SC) interaction potential field and periodic boundary conditions. The results show that, when the concentration of Au doping in Ag1-xAux alloy increases, the number of crystallization processes decreases at temperature, while the number of atoms and the annealing time at the glass temperature Tg = 900 K increase, the process results for crystallization increase. The crystallization process is expressed through the number of structural units Hexagonal Close Packed (HCP), Body-Centered Cubic (BCC) and Amorphous (Amor), and the total energy of the system (Etot). The results show that there is a significant influence of doping concentration, atomic number, temperature, and annealing time. Then the length of the links Ag-Ag, and Au-Au varies greatly. The link Ag-Au remains constant because with the r = 2.82 Å value, the total energy of the system and the size of the material change very little. During the phase transition, the length of the links (r), the total energy of the system, size (Etot), and the number of FCC, HCP, BCC, and Amor structural units change significantly. The results obtained on Ag1-xAux alloy can serve as a basis for future experimental studies.