IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v09y2002i03n04ns0218625x02003998.html
   My bibliography  Save this article

Grain Boundary Segregation Of Hydrogen In Bcc Iron: Electronic Structure

Author

Listed:
  • S. B. GESARI

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

  • M. E. PRONSATO

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

  • A. JUAN

    (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.

Suggested Citation

  • S. B. Gesari & M. E. Pronsato & A. Juan, 2002. "Grain Boundary Segregation Of Hydrogen In Bcc Iron: Electronic Structure," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 9(03n04), pages 1437-1442.
    • Handle: RePEc:wsi:srlxxx:v:09:y:2002:i:03n04:n:s0218625x02003998
    DOI: 10.1142/S0218625X02003998
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X02003998
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X02003998?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:srlxxx:v:09:y:2002:i:03n04:n:s0218625x02003998. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/srl/srl.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.