Paper Title:
Development of Bond-Order Potentials for BCC Transition Metals
  Abstract

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.

  Info
Periodical
Solid State Phenomena (Volume 258)
Chapter
Chapter 1: Atomistic Studies on Deformation and Fracture
Edited by
Pavel Šandera
Pages
3-10
DOI
10.4028/www.scientific.net/SSP.258.3
Citation
V. Vitek, Y. S. Lin, M. Mrovec, "Development of Bond-Order Potentials for BCC Transition Metals", Solid State Phenomena, Vol. 258, pp. 3-10, 2017
Online since
December 2016
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Price
$35.00
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