Stability and mobility of rhenium and osmium in tungsten: First principles study

T. Suzudo, M. Yamaguchi, Akira Hasegawa

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)

Abstract

We report a series of ab initio studies based upon density functional theory for the behavior of rhenium and osmium atoms in body-centered-cubic tungsten crystal. Contrary to the fast one-dimensional migration of self-interstitial atoms, interstitials of these solute elements in tungsten have three-dimensional motion because they form a mixed dumbbell having a low rotation energy barrier. The migration of these solute elements strongly influences the effects of radiation upon the materials, and our results suggest that the low rotation energy barrier leading to three-dimensional migration is a property that is key to the explanation of the radiation effects experimentally observed in tungsten-rhenium and tungsten-osmium alloys.

Original languageEnglish
Article number075006
JournalModelling and Simulation in Materials Science and Engineering
Volume22
Issue number7
DOIs
Publication statusPublished - 2014 Oct 1

Keywords

  • first principles
  • radiation induced precipitation
  • tungsten

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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