Lattice-Inversion Embedded-Atom-Method Interatomic Potentials for Group-VA Transition Metals

The lattice-inversion embedded-atom-method (LI-EAM) interatomic potential we developed previously J. Phys.: Condens. Matter 22 (2010) 375503 is extended to group-VA transition metals (V, Nb and Ta). It is found that considering interatomic interactions up to appropriate-distance-neighbor atoms is crucial to constructing accurate EAM potentials, especially for the prediction of surface energy. The LI-EAM interatomic potentials for group-VA transition metals are successfully built by considering interatomic interactions up to the fifth neighbor atoms. These angular-independent potentials drastically promote the accuracy of the predicted surface energies, which match the experimental results well.