Molecular Dynamics Simulation Study of the Behavior of Molecular Crystal Tin Tetraiodide under Hydrostatic Pressure.

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  • Fuchizaki Kazuhiro
    Department of Physics, Kyushu University 33, Fukuoka 812–81
  • Isobe Masaharu
    Department of Physics, Kyushu University 33, Fukuoka 812–81
  • Fujii Yasuhiko
    Neutron Scattering Laboratory, ISSP, The University of Tokyo, Tokai, Ibaraki 319–11
  • Sato Kyoko
    Department of Physics, Ochanomizu University, Bunkyo, Tokyo 112
  • Hamaya Nozomu
    Department of Physics, Ochanomizu University, Bunkyo, Tokyo 112

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Abstract

Isothermal-isobaric molecular dynamics simulations of molecular crystal SnI_4 are carried out based on a model consisting of rigid tetrahedral molecules interacting via van der Waals forces. The behavior of the crystal upon an increase in pressure is satisfactorily reproduced on both microscopic and macroscopic scales in the pressure regime in which the low-pressure phase is stable. In particular the compression curve obtained is in excellent agreement with the experimentally determined one. Upon further increase in pressure, however, no symmetry change is detected in the present simulations over the pressure regime in which the phase transformation and the subsequent solid state amorphization are experimentally found to take place.

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