WJNSE  Vol.4 No.2 , June 2014
First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia
ABSTRACT
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 &#197 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 12.663(Hv) 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.

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.
References
[1]   Xia, X., Oldman, R. and Catlow, R. (2009) Computational Modeling Study of Bulk and Surface of Yttria-Stabilized Cubic Zirconia. Chemistry of Materials, 21, 3576-3585.
http://dx.doi.org/10.1021/cm900417g

[2]   Bandura, A.V. and Evarestov, R.A. (2012) Ab Initio Structure Modeling of ZrO2 Nanosheets and Single-Wall Nanotubes. Computational Materials Science, 65, 395-405.
http://dx.doi.org/10.1016/j.commatsci.2012.08.001

[3]   Wang, C. (2009) Multiscale Modeling and Simulation of Nanocrystalline Zirconium Oxide. Ph.D. Thesis, University of Nebraska at Lincoln.

[4]   Muhammad, I.D. and Awang, M. (2013) Modelling the Interatomic Potential of Cubic Zirconia. Applied Mechanics and Materials, 446-447, 151-157.
http://dx.doi.org/10.4028/www.scientific.net/AMM.446-447.151

[5]   Suciu, C., Gagea, L., Hoffmann, A.C. and Mocean, M. (2006) Sol-Gel Production of Zirconia Nanoparticles with a New Organic Precursor. Chemical Engineering Science, 61, 7831-7835.
http://dx.doi.org/10.1016/j.ces.2006.09.006

[6]   Takenaka, S., Uwai, S., Ida, S., Matsune, H. and Kishida, M. (2013) Bottom-Up Synthesis of Titania and Zirconia Nanosheets and Their Composites with Graphene. Chemistry Letters, 42, 1188-1190.
http://dx.doi.org/10.1246/cl.130587

[7]   Kulkova, S., Bakulin, A., Hocker, S. and Schmauder, S. (2012) Ab-Initio Study of Metal-Zirconia Interfaces. Materials Science and Engineering, 38, 012004.
http://dx.doi.org/10.1088/1757-899X/38/1/012004

[8]   Lamperti, A., Cianci, E., Ciprian, R., Sangalli, D. and Debernardi, A. (2013) Stabilization of Tetragonal/Cubic Phase in Fe Doped Zirconia Grown by Atomic Layer Deposition. Thin Solid Films, 533, 83-87.
http://dx.doi.org/10.1016/j.tsf.2012.11.127

[9]   Welberry, T.R., Withers, R.L., Thompson, J.G. and Butler, B.D. (1992) Diffuse Scattering in Yttria-Stabilized Cubic Zirconia. Journal of Solid State Chemistry, 100, 71-89.
http://dx.doi.org/10.1016/0022-4596(92)90157-Q

[10]   Hou, Z.F. (2008) Ab Initio Calculations of Elastic Modulus and Electronic Structures of Cubic CaZrO3. Physical B: Condensed Matter, 403, 2624-2628.
http://dx.doi.org/10.1016/j.physb.2008.01.025

[11]   Zhang, P., Lu, Y., He, C. and Zhang, P. (2011) First-Principles Study of the Incorporation and Diffusion of Helium in Cubic Zirconia. Journal of Nuclear Materials, 418, 143-151.
http://dx.doi.org/10.1016/j.jnucmat.2011.06.025

[12]   Zhao, X., Shang, S., Liu, Z. and Shen, J. (2011) Elastic Properties of Cubic, Tetragonal and Monoclinic ZrO2 from First-Principle’s Calculations. Journal of Nuclear Materials, 415, 13-17.
http://dx.doi.org/10.1016/j.jnucmat.2011.05.016

[13]   Miller, S.P., Dunlap, B.I. and Fleischer, A.S. (2012) Cation Coordination and Interstitial Oxygen Occupancy in Co-Doped Zirconia from First Principles. Solid State Ionics, 227, 66-72.
http://dx.doi.org/10.1016/j.ssi.2012.07.017

[14]   Accelrys Software Inc., San Diego (2012) Materials Studio.
http://accelrys.com/products/materials-studio/index.html

[15]   Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.J., Refson, K. and Payne, M.C. (2005) First Principles Methods Using CASTEP. Zeitschrift Fuer Kristallographie, 220, 567-570.

[16]   Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865-3868.
http://dx.doi.org/10.1103/PhysRevLett.77.3865

[17]   Soo, Y.L., Chen, P.J., Huang, S.H., Shiu, T.J., Tsai, T.Y., Chow, Y.H., et al. (2008) Local Structures Surrounding Zr in Nanostructurally Stabilized Cubic Zirconia: Structural Origin of Phase Stability. Faculty Publications—Chemistry Department, Paper 18.
http://digitalcommons.unl.edu/chemfacpub/18

[18]   Chang, Y., Wang, H., Zhu, Q., Luo, P. and Dong, S. (2013) Theoretical Calculation and Analysis of ZrO2 Spherical Nanometer Powders. Journal of Advanced Ceramics, 2, 21-25.
http://dx.doi.org/10.1007/s40145-013-0036-2

[19]   Goldsby, J.C. (2013) Basic Elastic Properties Predictions of Cubic Cerium Oxide Using First-Principles Methods. Journal of Ceramics, 2013, Article ID: 323018.
http://dx.doi.org/10.1155/2013/323018

[20]   Yang, Z.-J., Guo, Y.-D., Linghu, R.-F. and Yang, X.-D. (2012) First-Principles Calculation of the Lattice, Compressibility, Elastic Anisotropy and Thermodynamic Stability of V2GeC, China Physics B, 21, 036301
http://dx.doi.org/10.1088/1674-1056/21/3/036301

[21]   Tian, Y., Xu, B. and Zhao, Z. (2012) Microscopic Theory of Hardness and Design of Novel Superhard Crystals. International Journal of Refractory Metals and Hard Materials, 33, 93-106.
http://dx.doi.org/10.1016/j.ijrmhm.2012.02.021

[22]   Chong, X., Jiang, Y., Zhou, R. and Feng, J. (2014) First Principles Study the Stability, Mechanical and Electronic Properties of Manganese Carbides. Computational Materials Science, 87, 19-25.
http://dx.doi.org/10.1016/j.commatsci.2014.01.054

[23]   Kisi, E. and Yuxiang, M. (2003) Debye Temperature, Anharmonic Thermal Motion and Oxygen Non-Stoichiometry in Yttria Stabilized Cubic Zirconia. Journal of Physics: Condensed Matter, 10, 3823-3832.
http://dx.doi.org/10.1088/0953-8984/10/17/013

 
 
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