A Molecular Dynamics Study on Pressure Dependence of Ag Diffusion in Ag3SI

The pressure dependence of the diffusion coefficient in the superionic α- and β-phases of Ag3SI has been studied by using the method of molecular dynamics. It is shown that in the high temperature α-phase, the Ag diffusion coefficient decreases with pressure. On the hand, in the intermediate temperature β-phase, the Ag diffusion coefficient exhibits a maximum at around 2.8 GPa. The structural origin of this behavior is discussed through the pressure dependence of the pair distribution functions