NDLI: Valence electron structure and properties of the ZrO$

Content Provider	Springer Nature Link
Author	Li, JinPing Meng, SongHe Han, JieCai Zhang, XingHong
Copyright Year	2008
Abstract	To reveal the properties of ZrO$_{2}$ at the atom and electron levels, the valence electron structures of three ZrO$_{2}$ phases were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr and O atoms in the m-ZrO$_{2}$ were the same as those in the t-ZrO$_{2}$, while those in the c-ZrO$_{2}$ rose markedly. The electron numbers and bond energies on the strongest covalent bonds in the m-ZrO$_{2}$ phase were the greatest, the values were 0.901106 and 157.5933 kJ/mol, respectively. Those in the t-ZrO$_{2}$ phase took second place, which were 0.722182 and 123.9304 kJ/mol, and those in the c-ZrO$_{2}$ phase were the smallest, which were 0.469323 and 79.0289 kJ/mol. According to the product of the bond energy on the strongest covalent bond and equivalent bond number (this value reflected the crystal cohesive energy), the order from the greatness to smallness was the c-ZrO$_{2}$> t-ZrO$_{2}$ > m-ZrO$_{2}$. This showed that the m-phase bonds were the tightest, their energy was the smallest, the crystal cohesive energy of the m-phase was the largest, and the m-phase existed most stably at room temperature. So it must need energy or higher temperature to take apart the stronger covalent bonds to form a new phase.
Starting Page	1858
Ending Page	1866
Page Count	9
File Format	PDF
ISSN	10069321
Journal	Science in China Series E: Technological Sciences
Volume Number	51
Issue Number	11
e-ISSN	1862281X
Language	English
Publisher	SP Science in China Press
Publisher Date	2008-09-10
Publisher Place	Heidelberg
Access Restriction	Subscribed
Subject Keyword	ZrO$_{2}$ empirical electron theory bond length difference valence electron structure properties Engineering
Content Type	Text
Resource Type	Article
Subject	Engineering Materials Science

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