Atomic scale modeling of point defects in zirconium diboride

Simon C. Middleburgh, David C. Parfitt, Paul R. Blair, Robin W. Grimes

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)


Simulations using density functional theory were carried out to investigate the defect properties of zirconium diboride (ZrB2) and also the solution and diffusion of He and Li. Schottky and Frenkel intrinsic defect processes were all high energy as were mechanisms giving rise to nonstoichiometry; this has implications for high-temperature performance. Li and He species, formed by the transmutation of a 10B, should therefore mostly be accommodated at the resulting vacant B sites or interstitial sites. Because Li is considerably more stable at the vacant B sites, He will be accommodated interstitially. Furthermore, He was found to diffuse as an interstitial species through the lattice with a low activation energy. This would be consistent with He being lost from the ZrB2 but with Li being retained to a much greater extent.

Original languageEnglish
Pages (from-to)2225-2229
Number of pages5
JournalJournal of the American Ceramic Society
Issue number7
Publication statusPublished - 10 Mar 2011
Externally publishedYes

ASJC Scopus subject areas

  • Ceramics and Composites
  • Geology
  • Geochemistry and Petrology
  • Materials Chemistry


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