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Bond-order potentials: Derivation and parameterization for refractory elements

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

Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)

DOI: 10.1088/0965-0393/23/7/074004

Download: BibTEX

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.

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