EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Chamati et al. (2006) v000

Ellad Tadmor
EAM potential for Fe developed by Chamati et al. (2006) by fitting to both experimental and first-principles results. The potential reproduces with satisfactory accuracy the lattice properties, surface energies and point defect energies for both BCC and the high temperature FCC phases of the metal. The potential was used in tandem with molecular-dynamics simulations to calculate the thermal expansion of both BCC-Fe and FCC-Fe, the phonon dispersion curves, mean-square displacements and surface relaxations of the...