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- W2060954325 abstract "The local structural environment and the spatial distribution of the lithium ions in lithium silicate glasses with composition ${({mathrm{Li}}_{2}mathrm{O})}_{x}{({mathrm{SiO}}_{2})}_{1ensuremath{-}x}(0<xensuremath{leqslant}0.40)$ is studied by nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation experiments. Site resolved $^{29}mathrm{Si}{^{7}mathrm{Li}}$ rotational echo double resonance (REDOR) studies reveal that the $^{7}mathrm{Li}$ dipolar fields measured at the ${Q}^{(3)}$ sites are significantly stronger than those at the ${Q}^{(4)}$ sites, and are almost independent of composition, implying a significant amount of cation clustering. For glasses with low lithia contents ($x=0.10$ and 0.17) these conclusions are qualitatively confirmed by molecular dynamics simulations and are consistent with the well-known tendency of such glasses to phase separate. Based on the combined interpretation of dipolar second moments ${M}_{2}(^{29}mathrm{Si}text{ensuremath{-}}^{7}mathrm{Li})$ extracted from REDOR and partial pair correlation functions ${g}_{mathrm{SiLi}}(r)$ determined by MD simulation, a structural model for the lithia-enriched domains is proposed: each ${Q}^{(3)}$ unit is surrounded by approximately three lithium ions at an average distance of 320 pm, whereas the ${Q}^{(4)}$ units are much more remote from lithium. Detailed quantitative comparisons indicate that the clustering tendency suggested by MD is generally less pronounced than that indicated by the NMR results, and a significant structural difference is observed for ${({mathrm{Li}}_{2}mathrm{O})}_{0.33}{({mathrm{SiO}}_{2})}_{0.67}$ glass. Most likely, these discrepancies are consequences of the large difference in implicit cooling rates in the laboratory and the computer experiments, resulting in significantly different glass transition temperatures." @default.
- W2060954325 created "2016-06-24" @default.
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- W2060954325 date "2005-08-19" @default.
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- W2060954325 title "Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations" @default.
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- W2060954325 doi "https://doi.org/10.1103/physrevb.72.064207" @default.
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