Modeling of Boron Adsorption on the (110) Tungsten Surface

Simon Dorfman (), Ronan R. Braga, Kleber C. Mundim and David Fuks
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Simon Dorfman: Department of Physics, Technion-Israel Institute of Technology, 32000 Haifa, Israel
Ronan R. Braga: Inst. Quimica, Univ. Brasilia, CP 4478, 70919-970 Brasilia, Brazil
Kleber C. Mundim: Inst. Quimica, Univ. Brasilia, CP 4478, 70919-970 Brasilia, Brazil
David Fuks: Materials Engineering Department, Ben-Gurion University, POB 653, 84105 Beer Sheva, Israel

Surface Review and Letters (SRL), 2003, vol. 10, issue 02n03, 213-219

Abstract: We have performed the atomistic simulations of the adhesion process of a boron atom on the tungsten (110) surface on the basis of the generalized simulation annealing formalism. The interatomic potentials used in these simulations were obtained fromab initiototal energy calculations on the basis of the recursion procedure. The nonempirical calculations have been carried out in the framework of density functional theory in the coherent potential approximation.

Date: 2003
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DOI: 10.1142/S0218625X03004846

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