Interatomic forces for transition metals including magnetism

• We present a formalism for extending the second moment tight-binding model[1], incorporating ferro- and anti-ferromagnetic 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[2]), and we show the equivalence of existing EAM potentials to "magnetic" Potentials.

Subject headings

TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)

Keyword

Chromium

Interatomic potential

Iron

Magnetism

Publication and Content Type

ref (subject category)

kon (subject category)