Effect of temperature on fast hydrogen diffusion in iron: A path-integral quantum dynamics approach

Abstract

Here we explicitly present the diffusion coefficients ($D$) and activation energies (${E}_{a}$) of interstitial H in $\ensuremath{\alpha}$-Fe over a temperature range of 100 to 1000 K. These values were predicted by applying path-integral molecular dynamics modeling based on first principles. The obtained $D$ and ${E}_{a}$ values exhibit clear non-Arrhenius temperature dependence and a transition from quantum to classical behavior at around 500 K. Our results show that the quantum effects not only significantly lower the diffusion barrier but also change the diffusion pathway even at room temperature; thus, fast diffusion becomes possible.