Development of bond-order potentials for bcc transition metals
Y. Lin, M. Mrovec, V. Vitek.
Solid State Phenomena, 258, 3-10, (2017)
In this paper we present bond-order potentials (BOPs) based on the tight-binding method. The potentials have been developed for bcc non-magnetic metals of group V.B (V, Nb, Ta) and group VI.B (Cr, Mo, W) as well as for the ferromagnetic bcc iron. The testing of the transferability of BOPs involves energies of alternate structures, formation energies of vacancies and self-interstitials, transformation paths between different structures and phonon dispersion relations. An example of the application of these potentials is modeling of the structure and glide of 1⁄2<111> screw dislocations under the effect of applied shear and tensile/compressive stresses.
Keyword(s): applied loads; bond order; covalent bonding; dislocation glide; nearly free electrons; point defects; screw dislocation