Structural and thermodynamic properties for the BaMn(Fe/V)F 7 fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

Abstract The Hybrid Reverse Monte Carlo simulation has been widely used as a very powerful method to compute the partial pair distribution functions g(r) and to give a thermodynamic aspect to the obtained configurations. The Hybrid Reverse Monte Carlo is an extension of the Reverse Monte Carlo algorithm introducing an energy penalty term in the configurations acceptance criteria to eliminate all of the structural artifacts that appear in the Reverse Monte Carlo simulation results. It has been suggested as an efficient method to model liquid and glass systems. The glass retains the structure presented by the liquid at the glass transition temperature, and the thermodynamic properties can be calculated on the basis of the liquid system model. The goal of this study is to use the structural features g(r), already calculated in our previous research, to determine and to predict the structural and the thermodynamic behaviour of the B a M n ( F e / V ) F 7 Fluoride glass. The obtained results confirm through the values of n(r) and of the energy that the trainer element plays a crucial role in the glass structure formation.