Molecular dynamics calculations on the Glass temperature and crystallization process of AgAu alloy

Abstract

In this paper, the molecular dynamics (MD) model is used to study the glass temperature and crystallization process of AgAu alloy under the influence of several factors such as heating rate, atomic number, temperature, annealing time on structural shape, number of structural units, phase transition, and crystallization process. The results show that using the Sutton-Chen (SC) embedded interaction force field and periodic boundary conditions achieved results that are completely consistent with previous results. When increasing the number of atoms and annealing time, the crystallization process increases, and when increasing the heating rate and temperature, the crystallization process decreases. The result of the phase transition is shown when a decrease in temperature leads to increased crystallization and the material changes from a liquid state to a crystalline or amorphous state. The crystallization process is expressed through the number of structural units face-centered cubic (FCC), hexagonal close-packed (HCP), body-centered cubic (BCC), amorphous (Amor), surface shape, radial distribution function (RDF), size (l) and total energy of the system (Etot). When changing the factors that lead to the height of the radial distribution function of the Ag-Au link changing greatly, the length of the Ag-Au link has a very small change in value and is almost constant with rAg-Au = 2.78 Å, when increasing the annealing time, the link length increases to 2.88 Å, and when increasing the heating rate, the link length decreases to 2.68 Å. In addition, successfully determined the glass temperature with AgAu alloy with a 50% Au doping concentration of 535 K. The results obtained with AgAu alloy can be used as a basis for future experimental studies to research and manufacture biosensors for applications in the fields of science, engineering, biology, and medicine.