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

Author

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  • 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)

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.

Suggested Citation

  • Kleber Mundim & Simon Dorfman & David Fuks, 2003. "Decohesion of Σ3(111) Grain Boundary in Tungsten with Boron Interstitial," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 10(02n03), pages 227-232.
    • Handle: RePEc:wsi:srlxxx:v:10:y:2003:i:02n03:n:s0218625x03005074
    DOI: 10.1142/S0218625X03005074
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