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Membranes 2018, 8(3), 81;

Grain Boundary Segregation in Pd-Cu-Ag Alloys for High Permeability Hydrogen Separation Membranes

SINTEF Industry, N-0314 Oslo, Norway
Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway
Author to whom correspondence should be addressed.
Received: 25 June 2018 / Revised: 24 August 2018 / Accepted: 2 September 2018 / Published: 12 September 2018
(This article belongs to the Special Issue Pd-based Membranes: Overview and Perspectives)
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Dense metal membranes that are based on palladium (Pd) are promising for hydrogen separation and production due to their high selectivity and permeability. Optimization of alloy composition has normally focused on bulk properties, but there is growing evidence that grain boundaries (GBs) play a crucial role in the overall performance of membranes. The present study provides parameters and analyses of GBs in the ternary Pd-Ag-Cu system, based on first-principles electronic structure calculations. The segregation tendency of Cu, Ag, and vacancies towards 12 different coherent ∑ GBs in Pd was quantified using three different procedures for relaxation of supercell lattice constants, representing the outer bounds of infinitely elastic and stiff lattice around the GBs. This demonstrated a clear linear correlation between the excess volume and the GB energy when volume relaxation was allowed for. The point defects were attracted by most of the GBs that were investigated. Realistic atomic-scale models of binary Pd-Cu and ternary Pd-Cu-Ag alloys were created for the ∑5(210) boundary, in which the strong GB segregation tendency was affirmed. This is a starting point for more targeted engineering of alloys and grain structure in dense metal membranes and related systems. View Full-Text
Keywords: membrane; hydrogen; palladium alloy; grain boundary membrane; hydrogen; palladium alloy; grain boundary

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Løvvik, O.M.; Zhao, D.; Li, Y.; Bredesen, R.; Peters, T. Grain Boundary Segregation in Pd-Cu-Ag Alloys for High Permeability Hydrogen Separation Membranes. Membranes 2018, 8, 81.

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