INVESTIGADORES
GONZALEZ Estela Andrea
artículos
Título:
The hydrogen effect in the electronic structure and bonding of the B2 FeAl alloy with a Fe vacancy
Autor/es:
P. V. JASEN; E. A. GONZALEZ; C. R. LUNA; G. BRIZUELA; A. JUAN
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Año: 2009 vol. 34 p. 9591 - 9595
ISSN:
0360-3199
Resumen:
A study of H absorption near a Fe vacancy in a B2 FeAl alloy is performed using density functional calculations. The H locates in an octahedral site (Al capped) where one of the Fe atoms in its base is replaced by a vacancy. The computed FeH equilibrium distance is 2.065Å and the H becomes negatively charged. The overlap population analysis reveals metalmetal bond breaking being the intermetallic bond the more affected.
