Rescaled potentials for transition metal solutes in α-iron
2009 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 89, 3393-3411 p.Article in journal (Refereed) Published
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.
Finnis–Sinclair, semi-empirical potential, transition metal solute, iron, rescaling, multicomponent
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-62836DOI: 10.1080/14786430903292381ISI: 000272481200017OAI: oai:DiVA.org:kth-62836DiVA: diva2:481232
QC 201201232012-01-202012-01-202012-01-23Bibliographically approved