Temperature effect on the characteristic quantities of microstructure and phase transition of the alloy Ag0.25Au0.75

Abstract

In this research, Molecular Dynamics (MD) simulations were conducted to explore the temperature effect on the microstructure and phase transition of the Ag_0.25Au_0.75 alloy. The findings reveal that as the temperature rises, the material's phase transition switches from crystalline to liquid and vice versa. Notably, during the phase transition, significant changes occur in the link length (r), the total energy of the system (E_tot), and the number of structural units FCC, HCP, BCC, and Amor. The microstructural features of the models were analyzed using the radial distribution function (RDF), a number of structural units, shape, size (l), and total energy of the system (Etot). In addition, the length of the link Ag-Ag, Ag-Au, Au-Au, the size of the material has a very small change value and is considered almost constant, and the height of the radial distribution function (RDF) decreases. The number of structural units FCC, HCP decreased, BCC, Amor increased, and the total energy of the system increased, thereby confirming that the influence of temperature on the microstructure and phase transition of the Ag_0.25Au_0.75 alloy is very large. Besides, the micro-structural characteristics of the Ag_0.25Au_0.75  alloy can be applied as a basis for future experimental studies.