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Formation of Ring‐Like Si–O–Zr Bonds at Intergranular Interfaces in Silica‐Doped Zirconia
Author(s) -
Chen ShouGang,
Yin YanSheng,
Wang DaoPing
Publication year - 2005
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.1551-2916.2005.00203.x
Subject(s) - materials science , density functional theory , tetragonal crystal system , cubic zirconia , monoclinic crystal system , zirconium , cluster (spacecraft) , phase (matter) , mulliken population analysis , doping , intergranular corrosion , crystallography , computational chemistry , chemistry , crystal structure , metallurgy , microstructure , optoelectronics , organic chemistry , computer science , programming language , ceramic
Possible cluster models of the intergranular interfaces phase for SiO 2 /ZrO 2 binary oxides were optimized by the density‐functional theory (DFT/B3LYP). New results on the formation of the interfacial ring‐like Si–O–Zr bonds are validated by the analyses of reaction Gibbs free energies and computational infrared vibration spectra. Moreover, the Mulliken charge population of interfacial Si–O–Zr structures shows that the increased temperature and critical size of the tetragonal‐to‐monoclinic phase transformation for SiO 2 ‐doped ZrO 2 mainly come from the reduced charge of oxygen atoms located at the interface and coordinated with the neighboring zirconium atoms, which accords well with the previous theoretical results.