ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Research Highlights

Bond-order potentials: Derivation and parameterization for refractory elements

R. Drautz, T. Hammerschmidt, M. Čák, D. G. Pettifor.

The bond-order potentials are derived from density functional theory by a systematic coarse graining of the electronic structure. Within their functional form the bond-order potentials comprise covalent bond formation, charge transfer and magnetism. We review the derivation of the bond-order potentials from density functional theory and discuss their application to the simulation of refractory transition metals. We show that the derived functional form of the bond-order potentials ensures the transferability of the potentials to atomic environments that have not been taken into account in the parameterization.

Influence of the d-electron count on the energetic ordering of the [111],[110] and [100] self--interstitial defects in Nb as obtained with an analytic bond-order potential.