Proceedings of the Third International Conference on Metals & Hydrogen P40

Computational analysis of hydrogen long-range diffusion in steel with various traps

E. Kozeschnik (1)1(2)2 , S. Zamberger (3)3

  • (1) 1

    MatCalc Engineering GmbH, Getreidemarkt 9, 1060 Wien, Austria

  • (2) 2

    TU Wien, Institute of Material Science and Technology, Getreidemarkt 9, 1060 Wien, Austria

  • (3) 3

    voestalpine Forschungsservicegesellschaft Donawitz GmbH, Kerpelystrasse 199, 8700 Leoben, Austria


In the present work, we study hydrogen diffusion in steel on a computational basis. After outlining a recent model for the treatment of hydrogen diffusion in the presence of atomic traps, we present a set of numerical experiments, where the influence of pre-existing traps, the trap distribution, the trapping enthalpies and the hydrogen potential on the long-range diffusion of hydrogen is studied. The model is implemented in the thermokinetic software package MatCalc, which is utilized throughout this analysis. In an application example, we simulate thermal desorption experiments, which are often conducted for the determination of binding energies of H to microstructural features. Finally, we show a practical example, where the simulation setup is applied to predict the optimum cooling rate for vessel maintenance to prevent H-induced damage.