Kinetic Study of the Effect of Cu Content on the Structure of CuZr Alloys

Copper-zirconium alloys are industrial materials with significant application value. Their mechanical and thermal stability properties are determined by their microstructure and dynamic characteristics. To gain a deeper comprehension of the characteristics of copper-zirconium alloys, they have been subjected to investigation through the utilization of molecular dynamics simulations. The simulations were conducted using the Materials Studio software, with the EAM potential function employed to describe the interatomic interactions. The microcanonical system synthesis (N, V, E) was selected as the method of system generation. The atomic structure, radial distribution function, and kinetic properties of three distinct ratios of copper-zirconium alloys, namely Cu300Zr700, Cu400Zr600, and Cu500Zr500, at varying temperatures were examined through the utilization of molecular dynamics simulations. The findings indicate that the mutual free energy of CuZr alloys rises in conjunction with elevated Cu atomic content, yet exerts minimal influence on their atomic diffusion state. An escalation in temperature results in a surge in the mutual free energy of the alloys and a pronounced impact on the extent of atom diffusion within the alloy system. The results are of significant value in optimizing the properties and material design of CuZr alloys.