ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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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)

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.

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