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Title: Intermediate-range chemical ordering of cations in molten RbCl-AgCl

A first sharp diffraction peak (FSDP) is observed in the X-ray total structure factor of a molten mixture of RbCl-AgCl, while both pure melts of RbCl and AgCl do not exhibit FSDP individually. Molecular dynamics simulations were performed to investigate the origin of the FSDP with the polarizable ion model (PIM). Coexistence of covalent Ag–Cl and ionic Rb–Cl bonds leads the system to evolve intermediate range ordering, which is simulated by introducing the induced polarization in different ways between Ag–Cl with fully polarizable treatment based on Vashishta-Raman potential and Rb–Cl with suppression over-polarization in the nearest neighbor contribution based on Born-Meyer potential. The partial structure factors for both the Ag–Ag and Rb–Rb correlations, S{sub AgAg}(Q) and S{sub RbRb}(Q), show a positive contribution to the FSDP, while S{sub AgRb}(Q) for the Ag–Rb correlation exhibits a negative contribution, indicating that Ag and Rb ions are distributed in an alternating manner within the intermediate-range length scale. The origin of the intermediate-range chemical ordering of cations can be ascribed to the preferred direction of the dipole moments of anions in the PIM.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [1] ;  [6]
  1. Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213 (Japan)
  2. (JASRI, SPring-8), Hyogo 679-5198 (Japan)
  3. J-PARC Center, Japan Atomic Energy Agency (JAEA), Ibaraki 319-1195 (Japan)
  4. Faculty of Pharmacy, Niigata University of Pharmacy and Applied Life Sciences, Niigata 956-8603 (Japan)
  5. Research and Utilization Division, Japan Synchrotron Radiation Research Institute (JASRI, SPring-8), Hyogo 679-5198 (Japan)
  6. Department of Physics, Faculty of Sciences, Kyushu University, Fukuoka 812-8581 (Japan)
Publication Date:
OSTI Identifier:
22493466
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; CATIONS; CHEMICAL BONDS; CORRELATIONS; COVALENCE; DIPOLE MOMENTS; MIXTURES; MOLECULAR DYNAMICS METHOD; POLARIZATION; POTENTIALS; RUBIDIUM CHLORIDES; RUBIDIUM IONS; SILVER CHLORIDES; STRUCTURE FACTORS; X-RAY DIFFRACTION