Molecular dynamics simulation of the trivalent europium ion doped in silica and sodium disilicate glasses

Clustering of rare earth in glasses, aluminum effect: experiments and modeling

“…The relationship between structure and spectroscopy has been investigated through crystal field parameters. From the experimental spectra, the deduced crystal field strength has given higher values for the codoped sample, that is directly linked to the larger splitting of the 5 crystal field strength distribution obtained from the simulated codoped structure is clearly composed of two contributions: a high and a low energy contributions which can be associated to two different kinds of spectroscopic site (Fig. 9).…”

“…Melts are then cooled to room temperature to give glassy structures in nine successive temperature steps. First applications of the MD technique used to model rare-earth doped silicate glasses were presented in 1993 by Capobianco and his group [5]. Details on the procedure used here can be found in Ref.…”

The structure of erbium doped sodium silicate glasses

“…In the MD simulations of europium doped silica glasses, Cormier et al found that Eu-O bond length increased from 2.49 Å to 2.60 Å and europium coordination number increased from 4.2 to 5.9, for europium doped silica and sodium disilicate glass, respectively [14]. A Eu-O cutoff of 3.2 Å was used in the calculation of the coordination numbers [14]. In the study of lanthanum doped silicate glasses, Park and Corrales found that the lanthanum coordination number increased from 4.7 in lanthanum doped silica to 6.5 in lanthanum doped sodium silicate glasses, calculated with a La-O cutoff of 3.2 Å [20].…”

“…Similar trend of RE-O bond length and rare earth coordination numbers were found in the MD simulations of europium and lanthanum doped silica and sodium silicate glasses. In the MD simulations of europium doped silica glasses, Cormier et al found that Eu-O bond length increased from 2.49 Å to 2.60 Å and europium coordination number increased from 4.2 to 5.9, for europium doped silica and sodium disilicate glass, respectively [14]. A Eu-O cutoff of 3.2 Å was used in the calculation of the coordination numbers [14].…”

“…Hirao and Soga studied europium doped sodium borate glasses by molecular dynamics simulation [13], which is the first simulation of rare earth doped oxide glass. Capobianco et al have published a series of studies of molecular dynamics simulation of europium and ytterbium doped silica, sodium and lead silicate and lead phosphate glasses [14][15][16][17]. More recently, Chaussedent et al studied erbium doped silica titania glasses [18,19].…”