Simulations of liquid tin between its melting point and 1600C were performed in order to interpret the ionic structure. The interactions between ions were described by an accurate pair potential built within the pseudopotential formalism and linear response theory. The calculated structure factor that reflected most information on the local atomic order in liquids was compared to diffraction measurements. Attention was then focused on the investigation of the atomic transport properties through computations of the velocity autocorrelation function and stress autocorrelation function. Using the Green-Kubo formula, the macroscopic transport properties were determined from the corresponding microscopic time autocorrelation functions. The self-diffusion coefficient and the shear viscosity as functions of temperature were found to be in good agreement with experimental data.

Diffusion and Viscosity of Liquid Tin: Green-Kubo Relationship-Based Calculations from Molecular Dynamics Simulations. Mouas, M., Gasser, J.G., Hellal, S., Grosdidier, B., Makradi, A., Belouettar, S.: Journal of Chemical Physics, 2012, 136[9], 094501