2020
DOI: 10.1016/j.ceramint.2020.03.293
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In situ formation of rare-earth-doped nanoparticles in a silica matrix from Molecular Dynamics simulations

Abstract: Developing new rare-earth-doped optical glasses with "enhanced" spectroscopic properties requires the elaboration of new glass compositions. To overcome some typical limitations of silica glass, a strategy consists in encapsulating rare-earth (RE) ions within oxide nanoparticles (NPs) through a phase separation mechanism. In this paper, Molecular Dynamics simulations were performed using an interatomic potential reproducing the phase separation within a MgO-SiO2 binary melt to obtain RE-codoped glass models wi… Show more

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Cited by 7 publications
(14 citation statements)
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“…Consequently, Molecular Dynamics (MD) simulations turn out to be a helpful alternative to obtain information on the structural properties at the nanoscale. In a previous work, from MD simulations of rare-earth doped NPs formed in a Mg-silicate matrix 9 we have shown an over-concentration of the rare-earth ions within the NPs and a reduction of the clustering effect in comparison with a simple rare-earth doped silica glass. A size-dependent composition of these NPs was also observed, in agreement with the experimental measurements of Blanc et al 10 .…”
Section: Introductionmentioning
confidence: 77%
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“…Consequently, Molecular Dynamics (MD) simulations turn out to be a helpful alternative to obtain information on the structural properties at the nanoscale. In a previous work, from MD simulations of rare-earth doped NPs formed in a Mg-silicate matrix 9 we have shown an over-concentration of the rare-earth ions within the NPs and a reduction of the clustering effect in comparison with a simple rare-earth doped silica glass. A size-dependent composition of these NPs was also observed, in agreement with the experimental measurements of Blanc et al 10 .…”
Section: Introductionmentioning
confidence: 77%
“… (eV) ) (Å) (eV Å ) Si –O 0.340554 2.006700 2.100000 1.0 Ca –O 0.033747 1.646077 3.303187 0.0 Mg –O 0.209290 1.376871 2.733041 0.0 O –O 0.042395 1.379316 3.618701 22.0 Ca–O interaction parameters are represented in bold text. Mg potential parameters (italic text) are also reported from previous study 9 , 17 . The non-coulombic interactions were zero for all cation-cation interactions.…”
Section: Methodsmentioning
confidence: 99%
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“…also exhibit excellent sensing performance [13,14]. Various NPs have been doped into silica or polymer optical fibers for determination of bio-molecular or chemical composition [15][16][17], where internal doping and surface coating have become the most typical modification methods. Compared with crystal or dielectric materials, the scattering loss of metal particles is extremely serious.…”
Section: Introductionmentioning
confidence: 99%