hydrogen-diffusion

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aamirmalik-dr / pd-hydrogen-diffusion-dft

Hydrogen diffusion in fcc palladium from CP-PAW density-functional calculations: energy profile along a translation-invariant reaction coordinate, harmonic transition-state theory, diffusion constant versus experiment

dft density-functional-theory materials-science paw palladium transition-state-theory computational-materials-science cp-paw hydrogen-diffusion

Updated Sep 18, 2026
Python

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