Hi all,
I am simulating hard carbon using the ReaxFF potential proposed by Srinivas in 2015. Previous research shows that during annealing, the sp2 fraction of the carbon atoms increases up to 90% during annealing. The potential also decreases significantly during the first 100 ps of annealing. I followed the same procedure; however, the sp2 fraction is around 75% and the potential energy remains stable with slight fluctuations. What can be the issue, and what should I check in my simulation?
This is impossible to say from such a vague description and for people not familiar with your research and how well you know and understand MD simulations. Moreover, the people best qualified to discuss these issues are those that have already done such simulations previously.
Please also note that these are not questions about LAMMPS but about your research and thus are off-topic for this forum.