Showing 1 - 2 of 2 UKAEA Paper Results
2011
M. Mrovec D. Nguyen-Manh C. Elsasser P. Gumbsch
We present a magnetic bond-order potential (BOP) that is able to provide a correct description of both directional covalent bonds and magnetic interactions in iron. This potential, based on the tight binding approximation and the Stoner model of itinerant magnetism, forms a direct bridge between the electronicstructure and the atomistic modeling hi…
Published2007
M. Mrovec R. Gröger A. G. Bailey D. Nguyen-Manh C. Elsässer V. Vitek
We present a bond-order potential BOP for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure an…
Published