First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic ZirconiaReportar como inadecuado




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The structural, mechanical and thermodynamics properties of cubic zirconium oxide cZrO2 were investigated in this study using ab initio or first-principles calculations.
Density functional theory was used to optimize the crystal structure of cZrO2 and thereafter, simulations were conducted to predict the lattice parameters and elastic constants.
The Zr-O bond distance was calculated as 2.1763 Å with unit cell density of 6.4179 g-cm3.
The data obtained were used to determine Young’s modulus, bulk modulus, Poisson’s ratio and hardness of cZrO2 as 545.12 GPa, 136.464 GPa, 0.1898 and 12.663Hv respectively.
The result indicates that cZrO2 is mechanically stable with thermodynamics properties of a refractory material having potential for structural and catalytic applications in various forms as a nanomaterial.

KEYWORDS

Cubic Zirconium Oxide, First-Principles Calculation, CASTEP, Elastic Constants

Cite this paper

Muhammad, I.
, Awang, M.
, Mamat, O.
and Shaari, Z.
2014 First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia.
World Journal of Nano Science and Engineering, 4, 97-103.
doi: 10.4236-wjnse.2014.42013.






Autor: Ibrahim D.
Muhammad, Mokhtar Awang, Othman Mamat, Zilati Bt Shaari


Fuente: http://www.scirp.org/





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