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Microstructure of lead silicate melt under compression: insight from computer simulation

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Abstract

The microstructure of lead silicate melt (Pb2SiO4) and its change under high pressure are investigated by molecular dynamics simulation. The models are constructed at temperature of 3000 K and in the 0–50 GPa pressure range. The microstructural correlate of pair radial distribution functions is clarified. Short range order (SRO) and intermediate range order (IRO) are investigated via topology analysis of SiOx units and SiOx-clusters. Microstructural analysis, cluster-analysis and visualization techniques are applied to clarify the characteristics of -Si-O- network structure. The local environment around Pb+2, Si+4 and O−2 ions, incorporation mechanism of Pb2+ cations into -Si-O- network, the microphase separation under compression have been clarified. Specially, the storage mechanism of hazardous metal ions (heavy metal ions in industrial and nuclear wastes) in silica-based multicomponent oxide systems is also discussed in detail.

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Authors and Affiliations

  1. Hanoi University of Science and Technology, Hanoi, Vietnam

    Nguyen Van Hong, Mai Thi Lan, Hoang Viet Hung & Luyen Thi San

Authors
  1. Nguyen Van Hong
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  2. Mai Thi Lan
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  3. Hoang Viet Hung
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  4. Luyen Thi San
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Contributions

Nguyen Van Hong conducted the models; Nguyen Van Hong, Mai Thi Lan, Hoang Viet Hung, LuyenThi San analyzed data. Nguyen Van Hong wrote the manuscript. All authors discussed the results and contributed to the final manuscript.

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Correspondence to Nguyen Van Hong.

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Hong, N.V., Lan, M.T., Hung, H.V. et al. Microstructure of lead silicate melt under compression: insight from computer simulation. Eur. Phys. J. B 92, 268 (2019). https://doi.org/10.1140/epjb/e2019-100434-1

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  • DOI: https://doi.org/10.1140/epjb/e2019-100434-1

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