Condensed Matter Physics, 2013, vol. 16, No. 1, 13602
DOI:10.5488/CMP.16.13602
arXiv:1303.6051
Title:
Study of the validity of a combined potential model using the Hybrid Reverse Monte Carlo method in Fluoride glass system
Author(s):

S.M. Mesli
( Departement of physics, LPTPM, Hassiba Ben Bouali University, Chlef 02000, Algeria; Department of Physics, LPM, A.B. Belkaid University, BP 119 Tlemcen 13000, Algeria)


M. Habchi
( Departement of physics, LPTPM, Hassiba Ben Bouali University, Chlef 02000, Algeria; Preparatory School on Sciences and Technics, BP 165 RP Bel Horizon, Tlemcen 13000, Algeria)


M. Kotbi
( Department of Physics, LPM, A.B. Belkaid University, BP 119 Tlemcen 13000, Algeria)


H. Xu
( Institut of Physics, Paul Verlaine University, 57000 Metz, France)

The choice of appropriate interaction models is among the major disadvantages of conventional methods such as Molecular Dynamics (MD) and Monte Carlo (MC) simulations. On the other hand, the socalled Reverse Monte Carlo (RMC) method, based on experimental data, can be applied without any interatomic and/or intermolecular interactions. The RMC results are accompanied by artificial satellite peaks. To remedy this problem, we use an extension of the RMC algorithm, which introduces an energy penalty term into the acceptance criteria. This method is referred to as the Hybrid Reverse Monte Carlo (HRMC) method. The idea of this paper is to test the validity of a combined potential model of coulomb and LennardJones in a Fluoride glass system BaMnMF_{7} (M = Fe,V) using HRMC method. The results show a good agreement between experimental and calculated characteristics, as well as a meaningful improvement in partial pair distribution functions (PDFs). We suggest that this model should be used in calculating the structural properties and in describing the average correlations between components of fluoride glass or a similar system. We also suggest that HRMC could be useful as a tool for testing the interaction potential models, as well as for conventional applications.
Key words:
RMC simulation, unrealistic features, Hybrid RMC simulation, LennardJones potential, Fluoride glass
PACS:
61.20.Ja,31.15.P,05.45.Pq
