Showing 1 - 1 of 1 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…
Published