Journal
THEORETICAL AND APPLIED FRACTURE MECHANICS
Volume 110, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.tafmec.2020.102803
Keywords
Hydrogen embrittlement; Steel; Diffusion; Traps
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Funding
- Consejo Superior de Investigaciones Cientificas [PIE 201860E005]
- Universidad Politecnica de Madrid [VJIDOCUPM2019ARR]
- Spanish Ministry for Science, Innovation and Universities [PID2019-106759 GB-I00, MAT2017-85089-C2-1-R]
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The presence of interstitial hydrogen in steel produces embrittlement, which poses a severe risk to the integrity of structural components. Although real steel, as a multi-phase material with crystal defects at several scales is too complex a system to be modelled utilizing ab-initio calculations, mechanisms of hydrogen (H) diffusion in metals have attracted interest and have been widely described in the literature. Here, we study from first-principles (DFT code CASTEP) the role of phonons on the diffusion of hydrogen at different temperatures in a bcc iron lattice (Fe16H) via a calculation of Helmholtz's free energy, which has been fed into COMSOL for finite element calculations. The diffusion coefficient of hydrogen between 250 K and 700 K was obtained and, the increment in the diffusion barrier at the higher temperatures, traditionally attributed to a transition regime, is now explained by the contribution of phonons. The effect of different traps sites on hydrogen diffusion is studied by using the FEM model.
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