I want to use LAMMPS to simulate certain properties of a composite. Let’s say the composite is comprised of Ti3C2 and ZnO. But I’m not sure how to create the structure (data file) of the composite. The point I’m struggling is, I can’t understand how composites form at the very atomic level. If I create a simulation box and place Ti3C2 and ZnO randomly in the simulation box, will it be considered as a composite?
Note: Ti3C2 is a 2D material
Typically, people would look up the geometries of materials from experimental data, e.g. crystal structures from x-ray crystallography.
Please note, that this is not really a LAMMPS question, but rather a question about the science of your research. Thus it is off-topic for this forum category. It would be best to discuss this with your adviser and/or senior colleagues.