A molecular dynamics method for analysis of the electric field intensity affecting iron impurity removal from tantalum in the presence of hydrogen was used. The radial distribution functions and diffusivities of hydrogen and iron atoms in a tantalum melt at 3400K under an electric field, and without, were obtained. An electric field imposed on liquid tantalum with iron impurity increased the tantalum diffusivity more markedly than for iron atoms. Hydrogen introduction into the molecular dynamics cell, without an electric field, gave a much lower increase in the tantalum diffusivity, but a more considerable increase for iron. Simultaneously imposing an electric field and hydrogen introduction into the molecular dynamics cell kept the tantalum and iron diffusivities at the level of the effect of an electric

field. Thus the imposition of an electric field was a principal parameter in the increase in iron diffusivity.

Molecular Dynamics Calculation of Hydrogen and Iron Diffusion in Molten Tantalum Under an Electric Field. Pastukhov, E.A., Vostrjakov, A.A., Sidorov, N.I., Chentsov, V.P.: Defect and Diffusion Forum, 2010, 297-301, 193-6