I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created. Reading the literature I have found that this can be achieved by an energy minimization process to bring the structure in contact and thereby inducing artificial stress at the interface that can then be relaxed and a nucleation process can be started; but I don't grasp how this is done in LAMMPS.
Any insight is appreciated.
Good day, Sir.
1) You need to remove the layer of atoms and heat the system for some time. Then turn off the MD.
2) There are commands "run" and "minimize". The commands can be used one at a time. The module (part of the script) "run" or the module "collapse" cannot be used at the same time. First one, then another in the same script that you run. Molecular statics (use "minimize") has no temperature because there are no Newtonian dynamics. It is conventionally said that T = 0.
3) Take advantage of minimization by varying the layer size and heating parameters, you can achieve the necessary contact.
Example script(MD and MS):
Code LAMMPS Script for the generation of Grain Boundaries(GB) Ni(...
Ty so much for the detailed information, Misha.
I will try these steps.
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