The cohesive energy of a pure material is generally termed as the energy of a unit cell divided by the number of atoms. what will be cohesive energy of an alloy in LAMMPS? I am running LAMMPS for $\ce{UO2}$ with different potentials and found that the total energy of the system is different for different potentials, but the lattice parameter matches well.

  • $\begingroup$ +1 but please take a careful look at my edit to see some of the things you'd hopefully do next time so that others don't have to do it! $\endgroup$ Mar 26, 2021 at 5:18
  • $\begingroup$ It is normal that you get different energy (even different results) with different potentials. This is one of the weakness of Molecular Mechanics: each forcefield is different and tailored to work well with a reduce set of atoms. $\endgroup$
    – Camps
    Mar 26, 2021 at 16:28
  • $\begingroup$ @Camps what about cohesive energy of alloy? Any idea $\endgroup$ Mar 26, 2021 at 16:51
  • $\begingroup$ Maybe the definition here can help you: What are the differences among the concepts: binding energy, cohesive energy and formation energy? $\endgroup$
    – Camps
    Mar 27, 2021 at 18:56
  • $\begingroup$ @pranavkumar did the suggestion by Camps help you? $\endgroup$ Oct 19, 2021 at 20:55


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