Structure and relaxation about the compound Cu3Au during rapid cooling process

We present molecular dynamics simulation of structure and relaxation of a Cu3Au compound at temperature interval from 2100 to 300 K using the Finnis–Sinsclair (FS) many-body potential. Some time and space correlation function are used to evaluate the dynamics characteristic. It is shown that the non-crystal state can been existed under 700 K in the cooling rate of 4 × 1011 K/s, which is in good agreement with the experimental. The calculated diffusion constant round 700 K is also consistent very well the value of the experiment. It is demonstrated that the increase in heterogeneity can be understood in terms of relaxations. The lower the temperature the higher the heterogeneity.