Evaluation of surface energy and its anisotropy for bcc transition metals by modified embedded atom method

The surface energy and its anisotropy for the body-centered cubic (bcc) transition metals Cr, Fe, Mo, Nb, Ta, V, and W were evaluated by using the modified embedded-atom method proposed by Jin et al. (Appl Phys A 120: 189, 2015). The calculation results show that among all the surface energies for each bcc transition metal E-s(110) and E-s(111) are the lowest and highest, respectively. Our calculation indicates that the order of the three low-index surface energies is E-s(110) < E-s(100) < E-s(111), which is consistent with the experimental result. The surface energy corresponding to the (hkl) plane surface increases almost linearly as the including angle between the surface and the (110) plane increases. The present results provide the theoretical data for significant insight into the surface energy of the bcc transition metals.