화학공학소재연구정보센터
International Journal of Hydrogen Energy, Vol.41, No.8, 4719-4728, 2016
Ab initio calculations of L1(0) FePdH multilayered structure
Using ab initio calculations, I fully describe the electronic, magnetic and elastic properties of mono equi-atomic multilayer of L1(0) FePd and FePdH where H belongs to one of the two layers or to both. I found that the magnetic polarization of palladium in FePd is almost annihilated when hydrogen is present in both atomic layers. On the other hand the reduction of Fe moment is hydrogen proximity dependant. From phonons calculations of the frequencies at the center of the Brillouin zone Gamma(0; 0,0), I found an anomaly when hydrogen is only present in the palladium layer. Moreover, this late structure its calculated elastic constants did not follow the trend of variation present in the rest of studied structures. Also, from macroscopic bulk and shear elastic moduli its calculated anisotropies, point to considerable elastic anisotropies. My intuitive explanation, based on the electronic population of the 4d(up arrow down arrow) and 3 d(up arrow down arrow) orbitals of Pd and Fe respectively, is these values are a consequence of critical phase transition of Pd from magnetic to non magnetic state. Copyright (c) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.