Decohesion of Σ3(111) Grain Boundary in Tungsten with Boron Interstitial

Kleber Mundim, Simon Dorfman and David Fuks
Additional contact information
Kleber Mundim: Instituto de Quimica, Universidade de Brasilia, CP 4478, 70919-970 Brasilia, Brazil
Simon Dorfman: Department of Physics, Israel Institute of Technology – Technion, 32000 Haifa, Israel
David Fuks: Materials Engineering Department, Ben-Gurion University of the Negev, POB 653, 84105 Beer Sheva, Israel

Surface Review and Letters (SRL), 2003, vol. 10, issue 02n03, 227-232

Abstract: We present the results of atomistic simulations of the decohesion process of the Σ3(111) GB with boron additives. On the basis of the generalized simulated annealing formalism we demonstrate that accounting for angle-dependent three-body interactions leads to the formation of a minimum in the energy profile in the decohesion process and to the enhancement of the boron-induced interatomic interaction across the GB. Our study of the detailed atomic configuration of the GB predicts the effect of the "grain boundary separation" that is induced by the interstitial impurity. The interatomic potentials used in these simulations were obtained fromab initiototal energy calculations on the basis of a recursion procedure.

Date: 2003
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X03005074
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:10:y:2003:i:02n03:n:s0218625x03005074

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X03005074

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 ().