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Development of bond-order potentials for BCC transition metals

: Vitek, V.; Lin, Y.-S.; Mrovec, M.


Sandera, P. ; European Structural Integrity Society -ESIS-, Technical Committee on Micromechanisms:
Materials structure & micromechanics of fracture VIII : Selected, peer reviewed papers from the 8th International Conference "Materials Structure & Micromechanics of Fracture (MSMF8)", June 27-29, 2016, Brno, Czech Republic
Durnten-Zurich: TTP, 2017 (Solid state phenomena 258)
ISBN: 978-3-03835-626-4
International Conference "Materials Structure & Micromechanics of Fracture" (MSMF) <8, 2016, Brno>
European Commission EC
FP7-NMP; 309916; Z-ultra
Conference Paper
Fraunhofer IWM ()

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.