Numerical interpretation of hydrogen thermal desorption spectra for iron with hydrogen-enhanced strain-induced vacancies

Ebihara, Kenichi; Sugiyama, Yuri*; Matsumoto, Ryosuke*; Takai, Kenichi*; Suzudo, Tomoaki

Metallurgical and Materials Transactions A, 52(1), p.257 - 269, 2021/01

https://doi.org/10.1007/s11661-020-06075-7

We simulated the thermal desorption spectra of a small-size iron specimen to which was applied during charging with hydrogen atoms using a model incorporating the behavior of vacancies and vacancy clusters. The model considered up to vacancy clusters , which is composed of nine vacancies and employed the parameters based on atomistic calculations, including the H trapping energy of vacancies and vacancy clusters that we estimated using the molecular static calculation. As a result, we revealed that the model could, on the whole, reproduced the experimental spectra except two characteristic differences, and also the dependence of the spectra on the aging temperature. By examining the cause of the differences, the possibilities that the diffusion of clusters of and is slower than the model and that vacancy clusters are generated by applying strain and H charging concurrently were indicated.