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Comparison of the effects of two potentials using the Hybrid RMC simulation in BaMn (Fe/V) F7 glass

S. M. MESLI1,2,* , M. HABCHI1,2, R. BENALLAL1,2, M. KOTBI3

Affiliation

  1. École préparatoire en Sciences et Techniques, BP 165 RP Bel Horizon, Tlemcen 13000, Algeria
  2. ISP NMSE Division URMER. Belkaid University, BP 119 Tlemcen 13000, Algeria
  3. Department of Physics, LPM, A.B. Belkaid University, BP 119 Tlemcen 13000, Algeria

Abstract

The BaMnMF7 (M = Fe,V transition metal fluoride glass, assuming isomorphous replacement) have been structurally studied through the simultaneous simulation of their neutron diffraction patterns by a reverse Monte Carlo (RMC) and by the Hybrid Reverse Monte Carlo (HRMC). This last is applied to remedy the problem of the artificial satellite peaks, appear in the partial pair distribution functions (PDFs) by the RMC simulation. The HRMC simulation is an extension of the RMC algorithm, which introduces an energy penalty term (potential) in acceptance criteria. The idea of this paper is to apply the Buckingham potential at the title glass by ignoring the van der Waals terms, in order to make a comparison with the holding into account the van der Waals interactions using combined potential [9]. When displaying the partial pair distribution functions (PDFs), we suggest that the Buckingham potential is more efficient to describe average correlations especially in similar interactions..

Keywords

Fluoride glass, RMC and Hybrid RMC simulation, Lennard-Jones potential, Buckingham potential, Partial pair distribution functions.

Submitted at: Aug. 24, 2015
Accepted at: Sept. 9, 2015

Citation

S. M. MESLI, M. HABCHI, R. BENALLAL, M. KOTBI, Comparison of the effects of two potentials using the Hybrid RMC simulation in BaMn (Fe/V) F7 glass, Journal of Optoelectronics and Advanced Materials Vol. 17, Iss. 9-10, pp. 1391-1396 (2015)