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F.D. Fischer, J. Svoboda, E. Kozeschnik:
"Interstitial diffusion in systems with multiple sorts of traps";
Modelling and Simulation in Materials Science and Engineering, 21 (2013), S. 025008 - 025020.

The role of several sorts of traps for one diffusing interstitial component is investigated. The site fraction of this component in each trap is calculated due to the local thermodynamic equilibrium condition with its site fraction in the lattice. Combining Fick´s first law for diffusive fluxes of individual site fractions with the equilibrium condition and the mass balance allows deriving an extended nonlinear diffusion equation. If the molar volumes of the trap positions are constant with respect to time, then a generalized chemical diffusion coefficient can be derived, which allows performing the diffusion study in terms of the total concentration of the interstitial component. As an alternative way, the total diffusion flux can also be treated as the sum of diffusion fluxes of individual fractions combined with local redistribution of individual fractions based on the thermodynamic local equilibrium condition. Both concepts are presented in simulations for the diffusion of hydrogen in the system with traps as immobile dislocations, substitutional impurities and interfaces of incoherent carbide nanoprecipitates. Both concepts provide equivalent results and exhibit an asymmetric behaviour with respect to a charging/discharging process.

http://dx.doi.org/10.1088/0965-0393