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Phosphorus pentoxide (P2O5) is a representative network-forming oxide composed of Q3 tetrahedral motifs, in which each phosphorus atom is bonded to three bridging oxygens (BOs) and one non-bridging oxygen (NBO). To elucidate the intermediate-range order in P2O5 glass associated with diffraction peaks observed in neutron and X-ray data, we constructed a three-dimensional structure model that reproduces the experimental data accurately using a combination of reverse Monte Carlo and classical molecular dynamics simulations. Analysis of Faber–Ziman and Bhatia–Thornton partial structure factors reveals that the three diffraction peaks observed in the neutron structure factor consist of a doublet first sharp diffraction peak (FSDP) and a single principal peak. Ring size distributions show that P2O5 glass exhibits a broader distribution than SiO2 glass with Q4 tetrahedral motifs, reflecting the presence of large rings associated with the Q3 network. Furthermore, the lower-Q FSDP (FSDP1) originates from periodic correlations in the P–BO network formed by the linkage of large rings, whereas the higher-Q FSDP (FSDP2) arises from shorter-range correlations associated with the formation of atomic arrangement of P and NBO atoms within these large rings. These results demonstrate the coexistence of two distinct intermediate-range orders with different characteristic length scales in P2O5 glass, providing a comprehensive topological understanding of its unique network structure.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: oxide glass, diffraction, reverse Monte Carlo modeling

刊行年月日: 2026-09-10

出版者: Royal Society of Chemistry (RSC)

掲載誌:

• Materials Advances (ISSN: 26335409) vol. 7 issue. 19 p. 9631-9639

研究助成金:

• Japan Society for the Promotion of Science 19K05648
• Japan Society for the Promotion of Science 20H05878
• Japan Society for the Promotion of Science 20H05881
• Japan Society for the Promotion of Science 20H05882
• Japan Society for the Promotion of Science Grant-in-Aid for Transformative Research Areas (A)

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.8647

公開URL: https://doi.org/10.1039/d6ma00454g

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更新時刻: 2026-10-07 14:03:33 +0900

MDRでの公開時刻: 2026-10-08 08:27:20 +0900