Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations

Abstract Chrome-molybdenum steel (2.25Cr1Mo steel) is one of the main materials of a steam generator (SG) in high-temperature reactor-pebblebed modules (HTR-PM). It is essential to analyze the source term of tritium in this material, because the behavior of tritium in a SG is important for performing source term analysis in normal and accident conditions. In this article, the diffusion behavior of H atom in 2.25Cr1Mo steel was calculated to estimate the diffusivity of tritium using first-principles density functional theory. To develop and simplify the model of hydrogen diffusion in 2.25Cr1Mo steel, the impact of Cr and Mo on the diffusion of hydrogen in bcc-Fe were first calculated, all the possible diffusion paths were considered, and the minimum energy path was obtained. The diffusion activation energy and pre-exponential factor of the diffusion coefficient were obtained from Vienna Ab initio Simulation Package combined with the climbing image-nudged elastic band method. The results indicate that the minimum energy path for the impurity H atom is from one tetrahedral interstitial site to an adjacent tetrahedral interstitial site. The function of the diffusion coefficient of H in 2.25Cr1Mo steel with temperature T can be expressed as D = 1.486 × 10 − 7 × ( − 16.350 kJ / mol RT ) (m2/s). The diffusion coefficient of our calculation and some of the previous experiments have an excellent quantitative agreement, which indicates the reliability of our crystalline model and the practicability of the present theoretical approach. More importantly, the computational results in this work can be treated as a good screening method to collect reasonable experimental data, which will provide a good reference for tritium source term evaluation in the SG of the HTR-PM.