Thermodynamics of Defect Formation and Hydration of Y₂O₃

• DOI: 10.4028/www.scientific.net/ddf.326-328.126
• Publication Date: 2012-05-14T13:51:29Z
• Authors: L.P. Putilov; V.I. Tsidilkovski; A.N. Varaksin; Anatoly Yakovlevi...
• Keywords: Acceptor; Atmospheric temperature range

Defect formation in yttria with a small content of acceptor impurities equilibrium hydrogen-containing gas phase is studied theoretically. A statistical-thermodynamic description the yttriagas based on approach developed for compounds complex electronic structure [Phys. Stat. Sol. B (1991) Vol. 168, p. 233]. The considered model Y 2 O 3 includes, besides valence and conduction bands, F-center states. energy F-centers was calculated framework variational quantum-mechanical combined molecular statics method. It shown that states appreciably affect thermodynamics defect formation, while contribution wide range external parameters small. concentrations defects (protons, oxygen vacancies, defects) Fermi level position are determined as functions temperature parameters.