The hydrogen effect in the electronic structure and bonding of the B2 FeAl alloy with a Fe vacancy

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 Fe-H equilibrium distance is 2.065 Å and the H becomes negatively charged. The overlap population analysis reveals metal-metal bond breaking being the intermetallic bond the more affected.

Palabras clave: Aluminum Alloys , Dft , Electronic Structure , Vacancy

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Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)

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URI: http://hdl.handle.net/11336/69619

DOI: https://doi.org/10.1016/j.ijhydene.2009.10.014

URL: https://www.sciencedirect.com/science/article/pii/S0360319909015857

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Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR

Citación

Jasen, Paula Verónica; Gonzalez, Estela Andrea; Luna, Carla Romina; Brizuela, Graciela Petra; Juan, Alfredo; The hydrogen effect in the electronic structure and bonding of the B2 FeAl alloy with a Fe vacancy; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 23; 10-2009; 9591-9595

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