Change search
ReferencesLink to record
Permanent link

Direct link
Rescaled potentials for transition metal solutes in α-iron
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-2381-3309
2009 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 89, 3393-3411 p.Article in journal (Refereed) Published
Abstract [en]

We present semi-empirical potentials for dilute transition metal solutes in α-iron. They are in the Finnis–Sinclair form and are therefore suitable for billion atom molecular dynamics simulations. The potentials have been developed using a rescaling technique to provide solute–iron and solute–solute interactions from an existing iron potential. By fitting to first principles calculations, which show clear trends in the properties of transition metal solutes in iron across the series, we find trends in the rescaling parameters, which we model using simple functions of the occupancy of the d-electron band. We comment on the possibility of utilizing such relationships for the fundamental electronic properties of the solute to create multicomponent potentials for transition metal solutes in α-iron.

Place, publisher, year, edition, pages
2009. Vol. 89, 3393-3411 p.
Keyword [en]
Finnis–Sinclair, semi-empirical potential, transition metal solute, iron, rescaling, multicomponent
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-62836DOI: 10.1080/14786430903292381ISI: 000272481200017OAI: diva2:481232
QC 20120123Available from: 2012-01-20 Created: 2012-01-20 Last updated: 2012-01-23Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Olsson, Pär
By organisation
Reactor Physics
In the same journal
Philosophical Magazine
Condensed Matter Physics

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

Altmetric score

Total: 12 hits
ReferencesLink to record
Permanent link

Direct link