Dear lammps community.
I am studying relaxation GaAs/InAs nanowires with core-shell structure using LAMMPS. In big nanowires elastic strain relaxes through generation of misfit dislocations. Small ones are pseudomorphic (without dislocations). To determine whether dislocation is energy favorable, I calculate two tasks with different nanowires: with and without dislocations. Nanowires with and without dislocations have different atoms, so I can’t compare internal energies of nanowires. What is the correct way to compare the energy of two systems with different numbers of atoms? As I know, it is nessesary to take into account chemical potentials of Ga, In, As atoms.
How to compute the chemical potential of atoms? Can LAMMPS compute the chemical potential or free energy?