Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Study on the Structural Phase Transition of Crystalline Silver Iodide

  • Jun Sik Lee (Department of Chemistry, and Center for Molecular Science, Korea Advanced Institute of Science and Technology) ;
  • Mee Kyung Song (Department of Chemistry, and Center for Molecular Science, Korea Advanced Institute of Science and Technology) ;
  • Mu Shik Jhon (Department of Chemistry, and Center for Molecular Science, Korea Advanced Institute of Science and Technology)
  • Published : 1991.10.20
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Abstract

The ${\beta} to {\alpha}$ phase transition in silver iodide is studied with the (N, V, E) and (N, P, T) molecular dynamics (MD) method. In experiments, the phase transition temperature is 420 K. Upon heating of ${\beta}$ form, the iodine ions undergo hcp to bcc transformation and silver ions become mobile. MD simulations for the ${\beta}$ and ${\alpha}$ phases are carried out at several temperatures and the radial distribution functions (rdf) are obtained at those temperatures in the (N, V, E) ensemble. But the phase transition is not found in our calculation. Next the phase transition is studied with the (N, P, T) MD and we find some evidences of phase transition. At 3 Kbars and 2 Kbars the phase transition temperatu re is about 300 K. For 3.55 Kbars, the phase transition is higher (420 K) than the low pressure case. The phase transition temperature is somewhat dependent on the pressure in our calculations.

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