Molecular Dynamics Simulation on Structures of Cu-Ni Alloy
- Received Date: 2001-11-05
- Cu-Ni alloy, MD simulation, Structure factor, Medium-range order /
Abstract: 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 Cu-Ni 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 Cu-Nim alloy exhibits the characteristic of crystalline. The bonded pairs, bond orientation order and effective diffusion coefficient of Cu-Ni alloy show that Cu-Ni alloy form shep crystalline at rapid cooling process.
|Citation:||Cong Hongri, Bian Xiufang, Li Hui, Wang Li. Molecular Dynamics Simulation on Structures of Cu-Ni Alloy[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 288-294. doi: 10.1088/1674-0068/15/4/288-294|