Effects of factors on the structure and crystallization process of Cu1-xAux alloy (x=0.25; 0.5; 0.75) by molecular dynamics simulation method

Abstract

In this study, molecular dynamics (MD) simulation method was used to study the effects of doping concentration, time step and annealing time on structural characteristics on crystallization process of Cu_1-xAu_x alloy. The obtained results show that the used Sutton-Chen embedded interaction force field is appropriate. When increasing the Au doping concentration in the Cu_1-xAu_x alloy, the crystallization process increases, and maximally at 50%Au and disappears at 75%Au. Meanwhile, an increase in the time step, annealing time and Au doping concentration in the Cu_1-xAu_x alloy, the length of the links (r) of Cu-Cu, Cu-Au, Au-Au and the height of the distribution function g(r) will increase and have a variable value. In addition, the number of face-centered cubic (FCC), close-packed cubic (HCP), and amorphous (Amor) structural units change. The results obtained can be used as a basis for experimental studies into photocatalysis applications.