Diffusion of Hydrogen in Nickel

Accurate measurements of diffusion coefficients of atoms in solids are difficult and deviations between different experiments can be several orders of magnitude. For the benchmark case of hydrogen diffusion in nickel first-principles calculations give a remarkable agreement with available experimental data especially near room temperature. Thus, computations of diffusion coefficients can be comparable in reliability with measured data. Simulations are possible for situations such as high strain, or slow processes where measurements are difficult or impractical.