Thermal fluctuations in a realistic ionic-crystal model

Abstract

We investigate the thermal fluctuations of the ionic motions in a Born model of ionic crystals, namely, a model in which the electrons are eliminated, being replaced by suitable effective potentials among the ions. The model is studied in its classical version, computing the Newtonian trajectories of the ions. The general motivation is that, although being an essential ingredient within Green–Kubo linear response theory, thermal fluctuations apparently were not studied systematically by molecular dynamics methods, as was done instead for the approach to equilibrium in the Fermi–Pasta–Ulam problem. The time evolution of the fluctuations is studied in terms of the time-changes of the mode-energies of the system. The stages of the “regression” of the fluctuations are described, from a first stage of strong time-correlations up to a final decorrelation, and a comparison with the process of approach to equilibrium is performed. Finally, the dependence on specific energy is investigated.