Nonempirical potentials in modelling of boron adhesion on a (110) tungsten surface

Simon Dorfman, Ronan R. Braga, Kleber C. Mundim, David Fuks, Alex Gordon, Joshua Felsteiner

Research output: Contribution to journalArticlepeer-review


We have performed the atomistic simulations of the adhesion process of a boron atom on a 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 languageEnglish
Pages (from-to)17-27
Number of pages11
JournalJournal of Physics Condensed Matter
Issue number2
StatePublished - 22 Jan 2003

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


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