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Atomic Scale Modeling of Point Defects in Zirconium Diboride
Author(s) -
Middleburgh Simon C.,
Parfitt David C.,
Blair Paul R.,
Grimes Robin W.
Publication year - 2011
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2010.04360.x
Subject(s) - zirconium diboride , materials science , crystallographic defect , zirconium , interstitial defect , diffusion , lattice (music) , chemical physics , condensed matter physics , metallurgy , crystallography , thermodynamics , chemistry , optoelectronics , doping , acoustics , physics
Simulations using density functional theory were carried out to investigate the defect properties of zirconium diboride (ZrB 2 ) 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 10 B, 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 ZrB 2 but with Li being retained to a much greater extent.