Modeling of boron adsorption on the (110) tungsten surface

Simon Dorfman; Ronan R. Braga; Kleber C. Mundim; David Fuks

doi:10.1142/s0218625x03004846

Modeling of boron adsorption on the (110) tungsten surface

Simon Dorfman, Ronan R. Braga, Kleber C. Mundim, David Fuks

Department of Materials Engineering

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1 Scopus citations

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 from ab initio total 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.

Original language	English
Pages (from-to)	213-219
Number of pages	7
Journal	Surface Review and Letters
Volume	10
Issue number	2-3
DOIs	https://doi.org/10.1142/s0218625x03004846
State	Published - 1 Jan 2003

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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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 from ab initio total 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.",

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Y1 - 2003/1/1

N2 - 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 from ab initio total 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.

AB - 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 from ab initio total 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.

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Modeling of boron adsorption on the (110) tungsten surface

Abstract

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