Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: J.-H. Shim, W.-S. Ko, K.-H. Kim, H.-S. Lee, Y.-S. Lee, J.-Y. Suh, Y.W. Cho, and B.-J. Lee (2013), "Prediction of hydrogen permeability in V–Al and V–Ni alloys", Journal of Membrane Science, 430, 234-241. DOI: 10.1016/j.memsci.2012.12.019.
Abstract: 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.
This page displays computed properties for the MEAM_2NN_Fe_to_Ga__MO_145522277939_001 implementation of the 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al potential. Computed values for other implementations can be seen by clicking on the links below: