ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Valence-dependent analytic bond-order potential for transition metals

R. Drautz, D. G. Pettifor.

Physical Review B, 74, 174117,1-14, (2006)

An analytic interatomic bond-order potential is derived that depends explicitly on the valence of the transition-metal element. It generalizes the second-moment Finnis-Sinclair and fourth-moment Carlsson potentials to include higher moments. We find that the sixth-moment approximation predicts not only the structural trend from hcpbcchcpfcc that is observed across the nonmagnetic 4d and 5d transition-metal series, but also the different ferromagnetic moments of the bcc, fcc, and hcp phases of the 3d transition-metal iron. An analytic expression for the force is obtained and proved to converge to the Hellmann-Feynman force as higher moments are included.

Keyword(s): Interatomic potentials; atomistic simulations; moments developments; electronic-structure; molecular-dynamics; angular forces; density; energy; states; defects
DOI: 10.1103/PhysRevB.74.174117
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