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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 5
BKCSDE 12(5)
May 20, 1991

Title	Molecular Dynamics Study on the Structural Phase Transition of Crystalline Silver Iodide
Author	Jun Sik Lee, Mee Kyung Song, Mu Shik Jhon*
Keywords
Abstract	The β to α 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 β form, the iodine ions undergo hcp to bcc transformation and silver ions become mobile. MD simulations for the β and α 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.
Page	490 - 494
Full Text	PDF

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