Molecular dynamics simulation on structures of Cu-Ni alloy

Structural properties of Cu-Ni alloy are studied using MD simulation with EAM potential function. The FZ partial structure factor exhibits that Cu content has a small effect on it and the same holds true for bonded pairs and bond orientation order parameters, which indicates that the structure of Cu-Ni alloy isn't sensitive to its component. FZ partial structure factor of liquid Cu70Ni30 alloy is compared with that from Waseda, and they agree well with each other, which shows that EAM potential function can correctly describe the structural properties of Cu-Ni alloy, and also that the results of our MD simulation are reliable. In rapid cooling process, the second peaks of their pair distribution function from other Cu-Ni alloy split in two, indicative of amorphous structure; while the pair distribution function of Cu20Ni80 alloy exhibits the characteristic of crystalline. The bonded pairs, bond orientation order and effective diffusion coefficient of Cu-Ni alloy show that Cu20Ni80 alloy forms hcp crystalline at rapid cooling process.