Anyone have experience developing EAM potentials? I’m working on one for a Cr-Nb system and I’m having trouble achieving a good fit. I can get good agreement with DFT calculations if I just consider one crystal structure, however upon introducing a second structure (e.g. HCP Cr) to the model, I’m struggling to predict equations of state and elastic coefficients. I’m using the following functional forms for the embedding energy, pairwise potential, and electron densities, which I believe are adequate to capture the pairwise interactions for this system. 11 fitting parameters for each pair of atoms.
