Self-consistent Shaw optimized model potential: Application to the determination of structural and atomic transport properties of liquid alkali metals by molecular dynamics simulations

摘要

The ‘first-principles’ fully non-local and energy-dependent optimized model potential (OMP) derived by Shaw is developed further. In contrast to Shaw's original paper, OMP parameters are derived in a self-consistent manner that does not rely on knowledge of experimental values of the ionization and cohesive energies. To our knowledge, this is the first time that this method has been used for effective potential calculations. In an application to liquid Li, Na, and K alkali metals, we used OMP pseudopotential-based interactions between ions to carry out standard molecular dynamics simulations. In the calculations, the ionic structure for the liquid state was first checked at a temperature near the melting point. Similar accurate calculations, but for atomic transport properties, predict the temperature dependence of the self-diffusion coefficients. The theoretical results obtained are in overall agreement with available experimental measurements. Thus, one can have some confidence in the ability of the optimized model potential to give a good representation of the physical properties of these alkali ions in the liquid environment.