Structure of Molten Alkali Halides

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  • OHNO Hideo
    Molten Materials Laboratory, Division of Nuclear Fuel Research, Japan Atomic Energy Research Institute
  • FURUKAWA Kazuo
    Molten Materials Laboratory, Division of Nuclear Fuel Research, Japan Atomic Energy Research Institute

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Other Title
  • 溶融アルカリハロゲン化物の構造
  • ヨウユウ アルカリ ハロゲンカブツ ノ コウゾウ
  • 融解アルカリハロゲン化物の構造

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Abstract

The results of X-ray and neutron diffraction experiments on molten alkali halides in which some data of our experiments by X-ray diffraction such as those of molten LiCl, NaCl, KCl, LiBr and KBr are included were summarized. The first peak positions in the radial distribution function in molten alkali halides by X-ray or neutron diffraction experiments are always longer than those by computer simulations and the differences of 0.1∼0.3Å exceed the experimental error. It seems to be due to the deformation of the electron shell. In the computer simulation, the shell model which has the spherical deformation was expected to have more closer value of the first peak position to the experimental one than the rigid ion model by taking the polarization of ions. However, no change in the first peak position was found. Therefore, the non-spherical deformation of electron shell at the point where ions are in contact with each other has to be taken into account. The neutron diffraction method with isotopic substitution has a merit of getting the partial correlation functions which are difficult to be obtained by the ordinary X-ray diffraction method and can compare directly with the results by the computer simulation. However, results of some molten salts such as KCl and CsCl by the neutron diffraction method with isotopic substitution have significant errors and there are something left to be improved for accuracy in measurements or correction of data in this method.

Journal

  • NIPPON KAGAKU KAISHI

    NIPPON KAGAKU KAISHI 1982 (6), 934-941, 1982-06-10

    The Chemical Society of Japan

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