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| Zachary Pipkorn
(who graduated from WFU in May 2015 with an
BS degree in Physics), conducted classical mechanics simulations of
phase changes in AgI. The following animations are visualizations
of 256 formula units of AgI in a periodic simulation cell held at
constant pressure (P=0) and the indicated average temperatures.
The simulations were performed using the
GULP
computer code with the empirical potential developed by
Parrinello, Rahman, and Vashishta (PRL 50 1073 (1983))
and the visualization was generated using
XcrySDEN
software. Ag ions are indicated with grey balls and I ions are
indicated with colored balls. Each simulation consists of a looping
200 frame sequence representing 10 picoseconds
of molecular dynamics simulations. |
