Calculation of the surface energy of bcc transition metals by using the second nearest–neighbor modified embedded atom method

The surface energies for 24 surfaces of all bcc transition metals Fe, Cr, Mo,W, V, Nb and Ta have been calculated by using the second nearest– neighbor modified embedded atom method. The results show that, for all bcc transition metals, the order among three low-index surface energies E(1 1 0) < E(1 0 0) < E(1 1 1) is in agreement with experimental results and E(1 1 0) is also the lowest surface energy for various surfaces. So that from surface energy minimization, the (1 1 0) texture should be favorable in the bcc films. This is also consistent with experimental results. The surface energy for the other surfaces increases linearly with increasing angle between the surfaces (h k l) and (1 1 0). Therefore, a deviation of a surface orientation from (1 1 0) can be used to estimate the relative values of the surface energy.