Effect of electronic excitations on hydrogen behavior in tungsten

Abstract

The interaction between ions should be greatly modified under electronic excitation states, subsequently altering the interactions between materials. We perform a series of first-principles calculations to predict the solution and diffusion behaviors of interstitial hydrogen (H) in tungsten (W) under various electronic excitations. Qualitatively, the solution, diffusion, and trapping behaviors of H in W under various electronic excitation states are basically consistent with those in the ground state. However, it can be found that the solution energy and the migration energy barrier of H decreases as increasing the electronic temperature of system. The Pearson correlation coefficient study shows that there exists a perfect negative correlation between the lattice constant of W and H solution energy induced by lattice distortion. Besides, electronic excitations also make the binding energy of multiple H atoms decrease. That is, when the same number of H atoms are added to the vacancy, the binding energy decreases with increasing the electronic temperature of system. Based on these calculation results, we can infer that electronic excitations make dissolved H atoms more active in W system. This may, to some extent, allow dissolved H to migrate around and not aggregate so easily, thus reducing the production of H bubbles. Therefore, in quantitative terms, the electronic excited states have a certain effect on the H behavior in W.