Structural and dynamical properties in liquid Ni and Ag by computer simulation

We studied the temperature dependence of the structural and dynamical properties for liquid nickel and silver by modeling the interatomic interaction through a tight-binding n-body potential in the second-moment approximation (TB-SMA). A common-neighbor analysis was performed to explore the microstructural changes with temperature in Ni and Ag in the liquid state in terms of their inherent structures (IS). A tendency to the formation of more symmetric IS characteristic of the BCC crystalline and icosahedral order is observed as the temperature is raised: At the same time, the FCC and HCP crystalline order is reduced while the BCC-type order increases. The simulated diffusion coefficients are in reasonable agreement with the available experimental information and with other theoretical results. The simple liquid behavior is shown by an Arrhenius plot for both nickel and silver.