Nonempirical simulations of boron interstitials in tungsten

Kleber C. Mundim, Vlad Liubich, Simon Dorfman, Joshua Felsteiner, David Fuks, Gunnar Borstel

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Formation of W-B solid solutions for different concentrations of boron is studied within nonempirical modeling. We consider ordering tendencies, study electronic structure and provide total energy calculations on the basis of coherent potential approximation. We also study an equilibrium structure of a lattice with Σ3〈1 1 1〉 grain boundary in pure tungsten and in tungsten-based solid solution with boron additives. We used simulated annealing methods in atomistic simulations to obtain relaxed configurations of the lattice in the vicinity of grain boundary.

Original languageEnglish
Pages (from-to)239-254
Number of pages16
JournalPhysica B: Condensed Matter
Issue number3-4
StatePublished - 1 Aug 2001


  • Boron interstitials
  • Nonempirical simulations
  • Tungsten

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering


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