INVESTIGADORES
GONZALEZ Estela Andrea
artículos
Título:
The Effect of Interstitial Hydrogen on the Electronic Structure of Fe-Pd alloys
Autor/es:
ESTELA ANDREA GONZALEZ; PAULA VERÓNICA, JASEN; CASTELLANI NORBERTO,; JUAN ALFREDO,
Revista:
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Año: 2004 vol. 65 p. 2050 - 2062
ISSN:
0022-3697
Resumen:
The electronic structure and bonding in FePd alloys were computed using a tight binding method. Two phases have been identified forthese alloys, a high temperature fcc and a low temperature fct structure. The hydrogen absorption turns out to be a favorable process in bothstructures. The hydrogen at tetrahedral interstitial site for the fct structure is 2.2 eV more stable than that impurity atom located at an octahedral interstitial site in the fcc structure.The density of states curves show a peak below the d metal band which is made up mostly of hydrogen based states (>50% H1s) while the metal contribution includes mainly s and p orbitals.In the fcc structure, both FeH and PdH bonds are developed while the FePd interface shows antibonding filled states near the Fermi level. When the fct phase is considered, the FeH overlap population (OP) decreases, while the PdH remains similar to the previous case.The FeFe OP decreases and the PdPd bonds are almost unaltered. The interfacial FePd bonds are almost unaffected by hydrogen. The band structure of the hydrogenated alloys in the fcc and fct phases were also computed.