Classical Molecular Dynamics Simulations of "Melting" AgI

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.

T=427 K T=476 K T=500 K T=550 K
T=600 K T=700 K T=750 K T=800 K
T=850 K T=952 K