The intralayer interaction of tBLG can be modeled by a opt-Tersoff
potential, while the interlayer interaction of tBLG can be modeled by the
Lennard-Jones potential. My question is that how to simulate tBLG by
considering these two potentials simultaneously?
Have you read this part of the manual:
https://gpumd.zheyongfan.org/index.php/The_potential_keyword
If you still have questions after reading this part of the manual, you are
welcome to ask here.
Is it reasonable to simply combine Tersoff potential with LJ potential?
This is a scientific question that requires study. In one of my resent
papers (I think Haikuan @donghaikuan <donghaikuan@xxxxxxx>) can provide
some of the input scripts used in this paper if you need)
https://doi.org/10.1016/j.carbon.2020.01.114
It has been found that the inter-layer LJ potential cannot account for the
inter-layer interactions very well. It is OK to model the cross-plane
compression, but seems to give too weak frictional force between two carbon
layers. There is a better alternative, but it has not been implemented in
GPUMD yet.
P.S. It is better to send email to gpumd@xxxxxxxxxxxxx from your subscribed
email. Otherwise, I have to approve it manually.
Zheyong
On Sat, May 16, 2020 at 10:13 PM 孙琳 <sunlin18@xxxxxxxxxx> wrote:
Dear all,
I'd like to simulate thermal conductivies of twisted bilayer
graphene(i.e., tBLG) via GPUMD. I'm a newer to MD, so I have some questions
on the potential settings.
The intralayer interaction of tBLG can be modeled by a opt-Tersoff
potential, while the interlayer interaction of tBLG can be modeled by the
Lennard-Jones potential. My question is that how to simulate tBLG by
considering these two potentials simultaneously? Is it reasonable to simply
combine Tersoff potential with LJ potential?
I'm looking for your reply, and thank you very much!
