The effect of hydrogen on the electronic structure and cohesive propertiesof iron-based alloys doped by chromium and nickel

Cohesive properties and electronic structures of face-centered (FCC) and he xagonal close-packed (HCP) phases of CrNiFe2Hx (x = 0, 2, 4) alloys have be en studied using ah initio linear muffin-tin orbital method (LMTO). The coh esion energy of these crystalline phases has been calculated as a function of the Wigner-Seitz radius. The results of the electronic structure calcula tions were used to determine relative stability of different structures. Th e predicted structure and calculated equilibrium lattice constants are in g ood agreement with the experimental data. The nature of FCC --> HCP transfo rmation in CrNiFe2 alloy during hydrogen charging is found to be due to the weakening of interatomic bond. (C) 2001 International Association for Hydr ogen Energy. Published by Elsevier Science Ltd. All rights reserved.