Change search
ReferencesLink to record
Permanent link

Direct link
Interatomic forces for transition metals including magnetism
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
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)
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. 85-92 p.
, TMS Annual Meeting, 2
Keyword [en]
Chromium, Interatomic potential, Iron, Magnetism
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-149406ISI: 000288718300011ScopusID: 2-s2.0-77952615950ISBN: 978-0-87339-752-0OAI: diva2:739713
TMS 2010 - 139th Annual Meeting and Exhibition, 14 February 2010 through 18 February 2010, Seattle, WA, United States

QC 20140821

Available from: 2014-08-21 Created: 2014-08-21 Last updated: 2014-08-21Bibliographically approved

Open Access in DiVA

No full text


Search in DiVA

By author/editor
Wallenius, Janne
By organisation
Reactor Physics
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 69 hits
ReferencesLink to record
Permanent link

Direct link