Molecular Dynamics Calculation of Hydrogen and Iron Diffusion in Molten Tantalum under an Electric Field
The molecular dynamics (MD) method for analysis of the electric field intensity affecting iron impurities removal from tantalum in the presence of hydrogen is used. The radial distribution functions and diffusivities of hydrogen and iron atoms in a tantalum melt at 3400K under an electric field and without are obtained. An electric field imposed on liquid tantalum with an iron impurity increases the tantalum diffusivity more considerably than for iron atoms. Hydrogen introduction into the MD - cell without an electric field gives a much lower increase of the tantalum diffusivity, but a more considerable increase for iron. Simultaneous imposing an electric field and hydrogen introduction into the MD – cell keeps the tantalum and iron diffusivities at the level of the effect of an electric field. Thus the imposition of an electric field is a main parameter of the increase of the iron diffusivity.
Andreas Öchsner, Graeme E. Murch, Ali Shokuhfar and João M.P.Q. Delgado
E.A. Pastukhov et al., "Molecular Dynamics Calculation of Hydrogen and Iron Diffusion in Molten Tantalum under an Electric Field", Defect and Diffusion Forum, Vols. 297-301, pp. 193-196, 2010