Rescaled potentials for transition metal solutes in -iron

D. J. Hepburn, Graeme Ackland, P. Olsson

Research output: Contribution to journalArticlepeer-review

Abstract

We present semi-empirical potentials for dilute transition metal solutes in -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 -iron.

Original languageEnglish
Pages (from-to)3393-3411
Number of pages19
JournalPhilosophical magazine
Volume89
Issue number34-36
DOIs
Publication statusPublished - 2009

Keywords

  • Finnis-Sinclair
  • semi-empirical potential
  • transition metal solute
  • iron
  • rescaling
  • multicomponent
  • AUGMENTED-WAVE METHOD
  • EMBEDDED-ATOM METHOD
  • ELECTRONIC-STRUCTURE
  • MAGNETIC-PROPERTIES
  • IMPURITIES
  • SURFACES

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