Dear expert:
I am try to do a friction for SiO2 and Co
But when I equilibrium them , the SiO2 will explosion
I dont know why it will be.I do it by nve.
Below is my in.data
Thanks a lot for helping me
in.txt (5.55 KB)
Have you checked whether the SiO tersoff potential is suitable for your kind of system?
Like in have you checked what it says in the publication describing it? I would be surprised if it was usable for anything but a bulk system considering the properties of oxides and the capabilities of the Tersoff functional form. Also, doesn’t SiO2 normally have (some) OH groups at surfaces?
Have you checked what force field type and potential parameters other studies of similar systems are using?
Axel.