Showing 1 - 2 of 2 UKAEA Paper Results
2007
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…
Published2007
M. J. Cawkwell D. Nguyen-Manh D. G. Pettifor V. Vitek
A tight-binding based bond-order potential BOP has been constructed for the fcc transition metal iridium that includes explicitly only d orbitals in the evaluation of the total energy.We show that hybridization between the nearly free electron sp band and the unsaturated covalently bonded d orbitals is important in determining the relative stabilit…
Published