Interatomic forces for transition metals including magnetism
2010 (English)In: 139th Annual Meeting & Exhibition - Supplemental Proceedings, Vol 2: Materials Characterization, Computation And Modeling And Energy, 2010, 85-92 p.Conference paper (Refereed)
We present a formalism for extending the second moment tight-binding model, 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), and we show the equivalence of existing EAM potentials to "magnetic" Potentials.
Place, publisher, year, edition, pages
2010. 85-92 p.
, TMS Annual Meeting, 2
Chromium, Interatomic potential, Iron, Magnetism
IdentifiersURN: urn:nbn:se:kth:diva-149406ISI: 000288718300011ScopusID: 2-s2.0-77952615950ISBN: 978-0-87339-752-0OAI: oai:DiVA.org:kth-149406DiVA: diva2:739713
TMS 2010 - 139th Annual Meeting and Exhibition, 14 February 2010 through 18 February 2010, Seattle, WA, United States
QC 201408212014-08-212014-08-212014-08-21Bibliographically approved