Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations

摘要: Molecular dynamics (MD) simulations of liquid tin between its melting point and 1600 °C have been performed in order to interpret discuss the ionic structure. The interactions ions are described by a new accurate pair potential built within pseudopotential formalism linear response theory. calculated structure factor that reflects main information on local atomic liquids is compared diffraction measurements. Having some confidence ability this give good representation structure, we then focused our attention investigation transport properties through MD computations velocity autocorrelation function stress function. Using Green-Kubo formula (for first time knowledge for tin) determine macroscopic from corresponding microscopic functions. selfdiffusion coefficient shear viscosity...