How can I calculate the Total Potential energy of cubic zirconia nanotubes?

Ibrahim Dauda Muhammad @Ibrahim_Muhammad6

12 December 2011 1 6K Report

I need the data for predicting the mechanical properties of zirconia nanotubes to be used as nanocatalyst during synthesis of ammonia.

Ibrahim Dauda Muhammad

By using Buckhigham or Born-Meyer models for ionic interatomic energy. For more details visit:

(1) http://www.scientific.net/AMM.446-447.151

(2) M. Nadeem, M. Akhtar, R. Shaheen, M. Haque and A. Khan, Interatomic Potentials for some Binary Oxides, Journal of Materials Science and Technology, 17 (2001) 638-642.

(3) X. Xia, R. Oldman and R. Catlow, Computational Modelling Study of Bulk and Surface of Yttria-Stabilized Cubic Zirconia, Chemistry Of Materials, 21 (2009) 3576-3585.

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