%0 Journal Article
%T First-Principles Calculations of the  Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia
%A Ibrahim D. Muhammad
%A Mokhtar Awang
%A Othman Mamat
%A Zilati Bt Shaari
%J World Journal of Nano Science and Engineering
%P 97-103
%@ 2161-4962
%D 2014
%I Scientific Research Publishing
%R 10.4236/wjnse.2014.42013
%X <div align=\"justify\">
	The structural, mechanical and thermodynamics properties of cubic zirconium oxide (cZrO<sub>2</sub>) were investigated in this study using <em>ab initio</em> or first-principles calculations. Density functional theory was used to optimize the crystal structure of cZrO<sub>2</sub> and thereafter, simulations were conducted to predict the lattice parameters and elastic constants. The Zr-O bond distance was calculated as 2.1763 &amp;#197 with unit cell density of 6.4179 g/cm<sup>3</sup>. The data obtained were used to determine Young¡¯s modulus, bulk modulus, Poisson¡¯s ratio and hardness of cZrO<sub>2</sub> as 545.12 GPa, 136.464 GPa, 0.1898 and 12.663(Hv) respectively. The result indicates that cZrO<sub>2</sub> is mechanically stable with thermodynamics properties of a refractory material having potential for structural and catalytic applications in various forms as a nanomaterial.
</div>
%K Cubic Zirconium Oxide
%K First-Principles Calculation
%K CASTEP
%K Elastic Constants
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=47171