GRAIN BOUNDARY SEGREGATION OF HYDROGEN IN BCC IRON: ELECTRONIC STRUCTURE

Author:

GESARI S. B.1,PRONSATO M. E.1,JUAN A.1

Affiliation:

1. Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Baha Blanca, Argentina

Abstract

The electronic properties of H impurity in an Fe Σ = 5, 53.1° [100] (012) symmetrical tilt grain boundary (GB) were studied using qualitative electronic structure calculations in the framework of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. A large cluster containing 197 Fe atoms was used to simulate the local environment of the boundary. The most stable positions for one H atom and two H atoms at the GB core were determined. The total energy of the cluster decreases when the H atoms are at that location, making it a possible site for H accumulation. The binding energy found was less than that of a Σ = 5 [100] (013) GB. An analysis of the orbital interaction reveals that H–Fe bonding involves mainly the Fe 4s and H 1s orbitals. A higher contribution of d orbitals is present, which show a different behavior when compared with mixed dislocation and vacancy in the bulk Fe. The interatomic bonding along the Fe atom chains via H atoms is very inefficient, thus resulting in significant weakening of the interatomic bonding. H–H interaction was also analyzed.

Publisher

World Scientific Pub Co Pte Lt

Subject

Materials Chemistry,Surfaces, Coatings and Films,Surfaces and Interfaces,Condensed Matter Physics

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