Long-Range Empirical Potential For The Bcc Structured Transition Metals

A long-range empirical potential is developed for bcc transition metals in the present study and successfully applied to Fe, Mo, W, V, Nb, and Ta. It is found that the lattice constants, cohesive energies, elastic constants, vacancy formation energies, structural stabilities, and surface energies derived from the present model match well with the experimental values or ab initio calculations. More importantly, the energies and forces represented by the present model can smoothly go to zero at cutoff radius, thus completely avoiding the unphysical behaviors to emerge in simulations.