Figure 7
From: Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate
Phase diagram and simulation protocol of AN.
Small circles in one big circle or ellipse have a same target pressure and temperature. Small circles with cross lines: the result at the beginning of arrow condition as the initial structure of the end of arrow condition. Small circles without cross lines: the optimized AN-IV at relevant pressure and temperature as initial structure. Rhombus: NVT ensemble. Green circles represent the structure of AN-IV. Yellow circles represent the structure of AN-IV’. Red circles represent the structure of AN-X. Orange circles (43 GPa and 400 K): There are mutual transformation between AN-IV’ and AN-X in the simulation. Orange arrow: simulated annealing process. The vertical line at about 18 GPa is the IV’-IV phase boundary given in experiment21.
