Improved Finnis–Sinclair potential for bcc vanadium solid

By introducing an exponential repulsion term to improve the repulsive interactions between the atoms, we refit the Finnis–Sinclair (FS) potential for bcc vanadium solid. The experimental cohesive energy, lattice constant and elastic constants of bcc vanadium solid are well reproduced. The agreement of calculated phonon dispersion and equation of state with experimental results further verify the good quality of our improved FS potential. The improved FS potential not only is able to give a better description of the fundamental properties of bcc vanadium solid, but also is suitable for simulation the structural damage due to neutron irritation in this material.

► We introduce a repulsion term into Finnis–Sinclair potential for bcc vanadium. ► Our improved FS potential can well reproduce the experimental data of vanadium. ► The calculated EOS by our potential agrees well with DFT results. ► Our potential can be applicable to high-speed collision or high pressure conditions.