Short- and Intermediate-Range Order in Liquid Bi-BiBr3 Mixtures: Importance of Voids

• Maruyama Kenji

  Faculty of Science, Niigata University

• Endo Hirohisa

  Faculty of Science, Kyoto University

• Hoshino Hideoki

  Faculty of Education, Hirosaki University

書誌事項

タイトル別名

• Short- and Intermediate-Range Order in Liquid Bi–BiBr<SUB>3</SUB> Mixtures: Importance of Voids

抄録

The neutron diffraction (ND) measurements and the detailed structural modeling by reverse Monte Calro (RMC) simulation have been performed for l-BiBr₃ and l-45 and 55 mol % Bi mixtures. The partial structure factor S_ij(Q), partial radial distribution function g_ij(r), and snapshot produced from RMC configurations have been examined. The structure of l-BiBr₃ is dominated by the network of trigonal pyramidal units. The l-mixtures consist of the –Br–Bi–Br– chain fragments terminated by Br. A Voronoi–Delaunay analysis has been applied to characterize the voids within network or chain. We find that the voids are surrounded by six pyramids in l-BiBr₃ and by chains in l-mixture. The packing density is 0.59 for l-BiBr₃ and 0.45 for l-45 mol % Bi mixture which is substantially low compared with that of dense random packing. The void–void structure factor S′_V–V(Q) involving void centers have the pre-peak at ∼1.2 Å⁻¹ which is in common with the pre-peak in experimentally observed S(Q). It is concluded that the spatial distribution of voids couples to the appearance of a pre-peak in S(Q) indicative of the intermediate range order. The disappearance of the miscibility gap in Bi-rich concentration region under pressure is briefly discussed in connection with void concentration.

収録刊行物

• Ｊｏｕｒｎａｌ　ｏｆ　ｔｈｅ　Ｐｈｙｓｉｃａｌ　Ｓｏｃｉｅｔｙ　ｏｆ　Ｊａｐａｎ

  Ｊｏｕｒｎａｌ　ｏｆ　ｔｈｅ　Ｐｈｙｓｉｃａｌ　Ｓｏｃｉｅｔｙ　ｏｆ　Ｊａｐａｎ 76 (2), 024601-024601, 2007

  一般社団法人 日本物理学会

キーワード

• liquid Bi–BiBr<SUB>3</SUB> mixtures
• neutron diffraction
• RMC modeling
• interstitial voids

詳細情報

• CRID: 1390001204195407360
• NII論文ID: 130005296709
• NII論文ID: 110006203515
• NII論文ID: 210000106542
• NII書誌ID: AA00704814
• DOI: 10.1143/jpsj.76.024601
• ISSN: 13474073
• ISSN: 00319015
• NDL書誌ID: 8640442
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I8640442
• Web Site: https://journals.jps.jp/doi/pdf/10.1143/JPSJ.76.024601
• 本文言語コード: en
• データソース種別:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
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