Hi LAMMPS users,
I am doing some simulations of barium titanate recently, and I want to know how to use the lammps command to build a core-shell model of barium titanate? I only know that 6 atom types are needed, but I don’t know how to set the others: for example, how to set his bond? If there is a similar core-shell model modeling command template, I hope to share it, my email: [email protected]
Thank you
Please see 8.5.5. Adiabatic core/shell model — LAMMPS documentation
and the doc pages of the command linked to as well as the referenced example.
I’ve checked the manual for explanations, but there is no mention of how to create a core-shell model, and I don’t know how to fix it
Also, I am well aware that lammps can calculate stress-strain relationships, but do you know how lammps comes to calculate strain gradients? Can you give some hints
The link I provided contains the description of the steps needed. Like for many advanced models and methods the way how you realize these steps are meannt for somebody with some experience in setting up basic systems. You cannot expect an automatic command or a step by commands that work for all systems. There also is a reference to an example that you can study. If this is too complex, you should practice simulating simpler problems first. How else would you gain the necessary trust that all steps are done correctly?
No. This is not an area where I have much experience. I suggest you check out the published literature and try to follow the descriptions given there.
Okay, thanks professor