Estudo das propriedades estruturais e dinâmicas do fluoreto de cálcio caf2 via dinâmica molecular

Abstract

The dynamics in the transition phase is one of the problems of interest to both theoretical and experimental, since they can understand and therefore modify the industrial applications. Simulation of Molecular Dynamics is used in this work to study the properties of both static and dynamic CaF2. The study of the properties and behavior of CaF2 has been studied by several groups, these studies was due to some properties, such as: thermoluminescence, a superionic conductor at high temperatures, and high availability in mineral, in addition to its technological application. The potential proposed for describing the interaction of this compound is the effective pairs potential of Vashishta Rahman, which includes interaction stereometric, Coloumb interaction, the interaction of van der Waals and polarization effects. We studied the behavior of CaF2 in the phase transition using the simulation in the ensemble isoent´alpico isoent´alpico-isobaric developed by Parrinelo Rahman [1], and reproduce the diagrams of energy and volume change in function of temperature, and order of the structure with the correlation of pairs function. We will study the behavior of CaF2 under critical conditions of temperature and pressure, with the aim of describing the dependence of melting temperature with pressure for this compound, because this relationship is a challenge for many working groups in order to describe the mechanisms of formation Earth s mantle. The comparison of experimental data with the results obtained in the simulation reproduces satisfactorily the behavior of phase transition of CaF2, and there is good agreement with other data from Din amica Molecular.