Atomistic Modelling and Simulation (AMS)
Bond-order potentials: Derivation and parameterization for refractory elements
R. Drautz, T. Hammerschmidt, M. Čák, D. G. Pettifor.
Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)
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.
Keyword(s): bond order potentials; refractory materials