Static structure and dynamic properties in liquid Sn96.2 Ag3.8 lead free solder: Structure factor, diffusion coefficients and viscosity

Abstract Starting from the pseudopotential formalism, we developed a new pseudopotential able to describe accurately both heavy metals like tin and noble metals like copper and silver which are the basic elements of the new lead free solders. The pseudopotential describes the interaction between electrons and ions. To describe the atomic structure it is necessary to use an effective pair potential describing the interaction between ions taking into account the electron screening cloud. This pair potential is deduced from our new pseudopotential. It enters into a simulation program using molecular dynamics. First we calculate the atomic structure factor that has been compared to that measured experimentally by neutron or X ray scattering. In the case of a binary alloy, we determined three partial structure factors describing the system. These can be calculated but in general cannot be obtained experimentally. To do a comparison we must combine adequately the calculated partial structure factors and compare it to the experimental total structure factor. By molecular dynamics we can follow the individual movement of particles to obtain the different diffusion coefficients which, as partial structure factors, are very difficult to measure accurately. We followed the collective movement of all particles and got the shear viscosity by Green–Kubo formalism. We compared our results to the existing experimental viscosity which is a little easier to measure. However, in the bibliography, we observe high discrepancies between the different authors. It is thus important to be able to calculate accurately these properties as functions of temperature and composition.