Hello all,
I am looking to find out the interaction between two different molecules i.e. let say I have metal particles surrounded by Argon. Then in this case, I have LJ potential for argon-argon and EAM potential for metal metal interaction. What about metal and argon interaction? Some researchers have used Lorentz-Berthelot (LB) mixing rule to find the interaction between argon and metal, but I am unable to know why that simple rule is valid? Please suggest me the guidelines to perform the DFT in LAMMPS to find out the real potential (force field) values. Any kind of help is welcomed. Thanks.
Hi
1. Get some DFT MD code - there are free DFT codes or purchase something like CASTEP or VASP
2. Run DFT MD on argon + metal system
3. Fit all potentials (you can choose them in any shape e.g. LJ for Ar, EAM for metal and whatever you wish for argon-metal) to the energies produced in DFT MD for corresponding configurations.
4. Use these potentials in LAMMPS
Hope this helps. Good luck.
Anatoly
PS. If you do not need large sizes you might wnat to stop at step 2 and run just DFT MD.
In case you want to do that in MD simulation (not DFT), i can help you to define multiple potentials for a complex system. Just let me know if you want.
- Badges
- Science topic