Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations

Kalahe, Jayani; Mahadevan, T. S.; Lu, Xiaonan; Vienna, John D.; Riley, Brian J.; Du, Jincheng

doi:10.1016/j.jnucmat.2024.155004

Title: Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations

Journal Article · Thu Mar 07 00:00:00 EST 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.155004· OSTI ID:2335486

Kalahe, Jayani ^[1]; Mahadevan, T. S. ^[1]; Lu, Xiaonan ^[2]; Vienna, John D. ^[2]; Riley, Brian J. ^[2]; Du, Jincheng ^[1]

University of North Texas, Denton, TX (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Iron phosphate glasses are promising nuclear waste forms while more detailed understanding of their structures and structure-property relations are still needed to better design waste glass compositions. In this work we report studies of three series of sodium iron phosphate (NFP) glasses: 60P₂O₅-(40-x)Fe₂O₃-xNa₂O (x = 0→40), (100–2x)P₂O₅-xFe₂O₃-xNa₂O (x = 5→17.5) and one with different iron redox ratio, to understand the composition as well as the iron redox effects on the structure and properties of these glasses using molecular dynamics simulations with effective two-body and three-body potentials. Structural analyses, including pair distribution function, bond angle distribution, Q_n distribution, and polyhedral connectivity, were performed to obtain in-depth information on short-range and medium-range structural features. The P-O pair distributions showed a first peak splitting with phosphorus-bridging and non-bridging oxygen contributions. This and the average P-O and other cation-oxygen bond distances are in excellent agreement with experiments. The coordination number of P⁵⁺ remained four while that of Fe³⁺ increased from 4.30 to 4.72 with decreasing Fe/Na ratio. Polyhedral linkage analysis showed [PO₄] units linked with [PO₄] and [FeO_x] through corner-sharing while the [PO₄]-[FeO_x] linkages become dominant for compositions with Fe₂O₃ larger than 15 mol%. The effect of iron redox ratio on the structure of NFP glasses was also studied and it was found that bond lengths and coordination numbers were not strongly affected, while the reduction of iron introduced higher network distortions, as evident by O-P-O bond angle and Q_n distribution. The glass transition temperature (T_g) showed a monotonic increase with Fe₂O₃ in the first series, in good agreement with experiments, while those of the second series showed a maximum at P₂O₅ = 82 mol%. Here, calculated elastic moduli were found to increase with Fe₂O₃ in the first glass series, which was be explained by the increase of network connectivity, while those of the second series decrease with Fe₂O₃ due to decrease of P₂O₅.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Univ. of North Texas, Denton, TX (United States)

Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E)

Contributing Organization:: Citrine Informatics, Inc.

Grant/Contract Number:: AR0001613; AC05-76RL01830; DE AR0001613

OSTI ID:: 2335486

Alternate ID(s):: OSTI ID: 2325303

Journal Information:: Journal of Nuclear Materials, Vol. 594; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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