Approach

The project objectives will be achieved by developing an accurate description of the dependence of the driving forces for hydrogen transport on microstructure and material properties using a combination of atomistic, KMC and finite element modelling. This “bottom up” approach will involve four levels:

(LEVEL 1)Construction of a comprehensive database of binding energies, diffusion barriers and chemical potentials for hydrogen in a complex, 3-dimensional microstructure using atomistic and kinetic Monte Carlo simulations.

(LEVEL 2)Derivation of novel continuum descriptions of hydrogen diffusion including the effects of multiple traps with different energy configurations.

(LEVEL 3)Implementation of the continuum models using FE codes that can be scaled up to the component level.

(LEVEL 4)Validation of the consistency of the modelling chain at all stages by dedicated experiments.

In addition to the 4 levels associated with the development of the modelling framework, the project contains two additional levels where the developed methodology will be applied to real industrial problems in order to demonstrate its applicability.

(LEVEL 5) Application to three industrial case studies.

(LEVEL 6) Assessment of material reliability and lifetime.
 

Model Development