Optimized many body potential for fcc metals

A formalism for optimized many body (OMB) potentials to describe the interatomic interactions in fcc metals is described. The OMB approach is based on the Tersoff potential, widely used to describe covalently bonded materials, and is closely related to the charge optimized many body (COMB) potential...

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Bibliographic Details
Published in:Philosophical magazine letters 2009-02, Vol.89 (2), p.136-144
Main Authors: Yu, J., Sinnott, S.B., Phillpot, S.R.
Format: Article
Language:English
Subjects:
computer modeling
Condensed matter: structure, mechanical and thermal properties
Crystal binding
cohesive energy
Crystalline state (including molecular motions in solids)
Exact sciences and technology
interatomic potential
metals
Physics
simulation
Structure of solids and liquids
crystallography
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Summary:A formalism for optimized many body (OMB) potentials to describe the interatomic interactions in fcc metals is described. The OMB approach is based on the Tersoff potential, widely used to describe covalently bonded materials, and is closely related to the charge optimized many body (COMB) potential formalism for oxides. OMB extends to first nearest neighbors only, and employs a third-order Legendre polynomial to distinguish fcc and hcp structures, the strength of which can be adjusted to match the intrinsic stacking fault energy to arbitrary precision. The potential also predicts generalized stacking fault energy curves that are in very close agreement to the values determined from electronic-structure calculations. This potential is thus well-suited to investigating mechanical properties such as plastic deformation at the atomic scale.
ISSN:0950-0839
1362-3036
DOI:10.1080/09500830802684114