EFFECTS OF SULFUR AND CARBON ON THE ELECTRONIC STRUCTURE AND BONDING OF A GRAIN BOUNDARY IN α-IRON

S. B. Gesari, M. E. Pronsato and A. Juan ()
Additional contact information
S. B. Gesari: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina
M. E. Pronsato: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina
A. Juan: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina

Surface Review and Letters (SRL), 2004, vol. 11, issue 02, 145-153

Abstract: The electronic structure of a grain boundary (GB) inα-Fewith segregatedSandCimpurity atoms was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. AnFe176cluster model was used to simulate the local environment of the Σ5 (013), 36.9° [100] tilt boundary.The results show a site competition on the GB betweenSandC. TheCdrives theSaway from the boundaries. TheCsegregation is 4.77 eV more favorable than theSsegregation.Both interstitials weakenFe–Febonds perpendicular to the GB plane and simultaneously form new interstitial-Febonds, althoughCpresents the possibility of connecting the two halves of the crystal with a bridgeFe–C–Febond. These results should be important for understanding the complex mechanism for decohesionα-Fe.

Keywords: Grain boundary; bcc iron; electronic structure; bonding (search for similar items in EconPapers)
Date: 2004
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X04006001
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:11:y:2004:i:02:n:s0218625x04006001

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X04006001

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().