The Simulation of Liquid Mercury by Diffraction Data and the Inference of Interparticle Potential

Structural diffraction data in a wide temperature range are used for the construction of models of liquid mercury with the aid of the Schommers algorithm and for the inference of effective pair interparticle potentials. The potentials are characterized by a steeply rising repulsive branch at short interatomic distances and by a relatively weak oscillating branch at long interatomic distances. No regular variation of the potentials with increasing temperature was observed. The predicted coefficients of self-diffusion in liquid mercury are in adequate agreement with the experimental data obtained at low temperatures. The Stokes-Einstein relation is valid, and used to predict the viscosity of mercury under close-to-critical conditions. The degree of friability of the structure of liquid mercury increases with temperature. At $1803$ K, large pores due to fluctuations in density are observed in the model of liquid mercury.