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arXiv · 0912.3439

Interatomic forces for transition metals including magnetism

G. J. Ackland·D. J. Hepburn·J. Wallenius
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Abstract

}We present a formalism for extending the second moment tight-binding model, incorporating ferro- and anti-ferromagn etic interaction terms which are needed for the FeCr system. For antiferromagnetic and paramagnetic materials, an explicit additional variable representing the spin is required. In a mean-field approximation this spin can be eliminated, and the potential becomes explicitly temperature dependent. For ferromagnetic interactions, this degree of freedom can be eliminated, and the formalism reduces to the embedded atom method (EAM) and we show the equivale nce of existing EAM potentials to "magnetic" potentials.

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G. J. Ackland, D. J. Hepburn, J. Wallenius. 2009-12-17. Interatomic forces for transition metals including magnetism. https://arxiv.org/abs/0912.3439

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