Hydrogen and Electric Field Effect on Iron Impurities Removal from Molten Zirconium

Abstract

Hydrogen and iron diffusion coefficients in molten zirconium have been calculated using a molecular dynamics (МD) model. The molecular dynamics method using micro-canonical (NVT) ensemble was used to analyze iron and zirconium diffusion coefficient dependence on electric field intensity and the presence of hydrogen in the zirconium melt. Results obtained are compared to the literature data on impurity removal in plasma-arc zirconium melting in the presence of hydrogen as well as in electron-beam and vacuum-arc melting. The limiting stage of iron removal from the melt is established. The contribution of the electric field to iron removal is estimated. We carried out systematization of the DHMedata for Zr, Nb, and Ta. An Arrhenius equation analysis for DHMeand its extrapolation to the premelting zone taking into account the Gorsky effect was carried out too. The analysis enabled the estimation of DHMefor the temperature interval where experiment encounters difficulties.