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Valence-dependent analytic bond-order potential for transition metals

R. Drautz, D. G. Pettifor

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

DOI: 10.1103/PhysRevB.74.174117

Download: BibTEX

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 hcp → bcc → hcp →fcc 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.

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{"type":"article", "name":"r.drautz200611", "author":"R. Drautz and D. G. Pettifor", "title":"Valencedependent analytic bondorder potential for transition metals", "journal":"Physical Review B ", "volume":"74", "OPTnumber":"17", "OPTmonth":"11", "year":"2006", "OPTpages":"174117,1-14", "OPTnote":"", "OPTkey":"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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