Molecular dynamics study on the structural phase transition of silver iodide = 요오드화 은의 구조적 상전이에 대한 이론적 연구

The $\beta$ to $\alpha$ phase transition in Silver Iodide is studied with the (N,V,E) and (N,P,T) molecular dynamics method. In experiments, the phase transition temperature is 420K. Upon heating of beta form, the iodine ions undergo a hcp to bcc transformation and silver ions become mobile. MD simulations for the beta and alpha phase 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 calculations. 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 temperature is 300K. For 3.55 Kbars, the phase transition is lower (200K) than the low pressure case. The phase transition temperature is weakly dependent on pressure in our calculations.
Advisors
Jhon, Mu-Shikresearcher전무식researcher
Publisher
한국과학기술원
Issue Date
1991
Identifier
67638/325007 / 000891400
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1991.2, [ v, 34 p. ]

URI
http://hdl.handle.net/10203/32608
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=67638&flag=t
Appears in Collection
CH-Theses_Master(석사논문)
Files in This Item
There are no files associated with this item.
  • Hit : 68
  • Download : 0
  • Cited 0 times in thomson ci

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0