Open AccessStructural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation
Author(s) -
M. Habchi,
S. Heddar,
M. Habchi,
M. Kotbi,
Mohammed Ziane
Publication year - 2021
Publication title -
revista mexicana de física/revista mexicana de física
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.181
H-Index - 25
eISSN - 2683-2224
pISSN - 0035-001X
DOI - 10.31349/revmexfis.67.061001
Subject(s) - reverse monte carlo , monte carlo method , materials science , constraint (computer aided design) , coordination number , thermodynamics , statistical physics , thermodynamic integration , monte carlo algorithm , energy (signal processing) , physics , chemistry , crystallography , crystal structure , mathematics , neutron diffraction , ion , statistics , geometry , quantum mechanics
The Hybrid Reverse Monte Carlo (HRMC) simulation has been widely used as a very useful method for displaying the pair partial distribution functions (PDFs) g(r) eliminating as soon as possible the artificial satellite peaks appear by the RMC simulation. The HRMC is an extension of the RMC algorithm, which introduces an energy penalty term (potential) in the acceptance criteria.The glass retains the structure presented by the liquid at the glass transition temperature Tg, and the thermodynamic properties are influenced by these structural modifications. We are interested in this study to apply the structural parameters g(r), obtained from HRMC simulation, to determine some structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass.The calculated structural properties such as the running coordination number n(r) were in good agreement with coordination constraint. We suggest also that the structural parameters g(r) is a good tool to determine the thermodynamic properties as the energy of the system.