Shim, Jae-Hyeok Ko, Won-Seok Kim, Ki-Hyun Lee, Heung-Soon Lee, Young-Su Suh, Jin-Yoo Cho, Young Whan Lee, Byeong-Joo 2024-01-20T12:34:48Z 2024-01-20T12:34:48Z 2021-09-01 2013-03-01 0376-7388 https://pubs.kist.re.kr/handle/201004/128263 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. English ELSEVIER PERMEATION CHARACTERISTICS DEUTERIUM DIFFUSION VANADIUM POTENTIALS MEMBRANES TITANIUM NIOBIUM FE TI Prediction of hydrogen permeability in V-Al and V-Ni alloys Article 10.1016/j.memsci.2012.12.019 1 JOURNAL OF MEMBRANE SCIENCE, v.430, pp.234 - 241 JOURNAL OF MEMBRANE SCIENCE 430 234 241 scie scopus 000314663500025 2-s2.0-84872563742 Engineering, Chemical Polymer Science Engineering Polymer Science Article PERMEATION CHARACTERISTICS DEUTERIUM DIFFUSION VANADIUM POTENTIALS MEMBRANES TITANIUM NIOBIUM FE TI Hydrogen separation membrane Hydrogen diffusion Hydrogen permeability Molecular dynamics simulation Computational thermodynamics