Lee, Byeong-Moon Shim, Jae-Hyeok Suh, Jin-Yoo Lee, Byeong-Joo 2024-01-20T08:03:50Z 2024-01-20T08:03:50Z 2021-09-04 2014-12-15 0376-7388 https://pubs.kist.re.kr/handle/201004/125991 A semi-empirical methodology for prediction of hydrogen permeability in metallic amorphous alloys is proposed by combining a thermodynamic calculation and a molecular dynamics simulation. A CALPHAD-type thermodynamic calculation technique is used to calculate hydrogen solubility and thermodynamic factor for hydrogen diffusivity, and a molecular dynamics simulation based on a second nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential is used to predict concentration-independent (tracer) diffusivity. The approach is applied to a prediction of hydrogen permeability in amorphous Cu50Zr50 and Cu65Zr35 alloys for which experimental data is available. The predicted permeability is in good agreement with experimental data, successfully reproducing the overall trend for the effect of alloy composition, which enables an alloy design of amorphous or crystalline metal hydrogen purification membranes. (C) 2014 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV 1ST-PRINCIPLES CALCULATIONS PERMEATION CHARACTERISTICS METAL MEMBRANES DIFFUSION CRYSTALLINE TI SOLUBILITY ENERGY STATE A semi-empirical methodology to predict hydrogen permeability in amorphous alloy membranes Article 10.1016/j.memsci.2014.08.053 1 JOURNAL OF MEMBRANE SCIENCE, v.472, pp.102 - 109 JOURNAL OF MEMBRANE SCIENCE 472 102 109 scie scopus 000343158500011 2-s2.0-84908447904 Engineering, Chemical Polymer Science Engineering Polymer Science Article 1ST-PRINCIPLES CALCULATIONS PERMEATION CHARACTERISTICS METAL MEMBRANES DIFFUSION CRYSTALLINE TI SOLUBILITY ENERGY STATE Hydrogen permeability Amorphous alloy membrane Cu-Zr-H Thermodynamic calculation Molecular dynamics simulation