Journal
JOURNAL OF MEMBRANE SCIENCE
Volume 430, Issue -, Pages 234-241Publisher
ELSEVIER
DOI: 10.1016/j.memsci.2012.12.019
Keywords
Hydrogen separation membrane; Hydrogen diffusion; Hydrogen permeability; Molecular dynamics simulation; Computational thermodynamics
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Funding
- Korea Institute of Science and Technology [2E22742]
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A semi-empirical methodology for predicting the permeability of hydrogen in metallic alloys is proposed by combining an atomistic simulation and a thermodynamic calculation. An atomistic simulation based on a modified embedded-atom method interatomic potential and a CALPHAD-type thermodynamic calculation technique was used to predict the diffusivity and solubility of hydrogen, respectively. The approach was applied to the prediction of the hydrogen permeability in V-Al and V-Ni alloys that are promising for non-Pd hydrogen separation membranes. The predicted permeability of hydrogen decreases, as Al or Ni concentration increases in the alloys. The predicted permeability is in quite good agreement with experimental data available in literature, successfully reproducing the overall trend for the effect of alloying elements, which enables an alloy design of metallic hydrogen permeable membranes. (C) 2012 Elsevier B.V. All rights reserved.
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