Theoretical Calculation of Crystal Cohesive Energy of (ZrTi)B₂ Solid-Solutions

Abstract:

The two kinds of the Ti-rich (Ti0.8Zr0.2)B2 and Zr-rich (Zr0.8Ti0.2)B2 permutation solid solutions were formed when hot pressed ZrB2 and TiB2 ceramics. On the base of the empirical electron theory (EET) of solids and molecules, the crystal bond energy of the two solid-solutions was calculated by use of Average Atom Model, Average Cell Model and Real Cell Model. In Real Cell Model, the crystal cell parameters were assumed to be unchanged and changed. The calculation results were compared among the three models. The results showed that the general trend about the deviation electrons of B element is consistent except Real Cell Model when the lattice constant is unchanged. Namely, the number of the deviation electrons in TiB2 is more than that in ZrB2.The maximum error of crystal bond energy calculated by the three models is 38KJ/mol and the relative error is less than 2%.The general trend of the crystal bond energy calculated by the three models is monotonically increased similar to the trend of melting point of these materials. Relatively speaking, the calculation of crystal bond energy calculated by Average Atom Cell Model is simpler and more reasonable.

• Periodical: Key Engineering Materials (Volumes 512-515)
• Pages: 697-701
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.512-515.697
• Online since: June 2012
• Authors: Jin Ping Li, Song He Meng, Shi Qiang Liu, Yu Min Zhang
• Keywords: (ZrTi)B₂ Solid-Solutions, Average Atom Model, Average Cell Model, Crystal Cohesive Energy, Real Cell Model

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