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arXiv · 1204.4512

First-principles based modeling of hydrogen permeation through Pd-Cu alloys

Lin Qin·Chao Jiang
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Abstract

The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluster expansion (CDLCE) technique, and kinetic Monte Carlo simulations. We demonstrate that a linear CDCLE model can already accurately describe interstitial H in Pd1-xCux alloys over the entire composition range (0\leqx\leq1) with accuracy comparable to that of direct first-principles calculations. Our predicted H solubility and permeability results are in reasonable agreement with experimental measurements. The proposed model is quite general and can be employed to rapidly and accurately screen a large number of alloy compositions for potential membrane applications. Extension to ternary or higher-order alloy systems should be straightforward. Our study also highlights the significant effect of local lattice relaxations on H energetics in size-mismatched disordered alloys, which has been largely overlooked in the literature.

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Lin Qin, Chao Jiang. 2012-04-20. First-principles based modeling of hydrogen permeation through Pd-Cu alloys. https://arxiv.org/abs/1204.4512

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