Rescaled potentials for transition metal solutes in α-iron

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

Finnis–Sinclair

semi-empirical potential

transition metal solute

iron

rescaling

multicomponent

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)