Study of ZrO2 phase structure and electronic properties

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 1099-1103

  Qunbo, Fan ^a   Fuchi, Wang ^a   Huiling, Zhang ^a   Feng, Zhang ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Charge distribution; Density functional theory; Phase structure; Zirconia

Indexed keywords

CHARGE DISTRIBUTION; CHARGED PARTICLES; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; PHASE STABILITY; PHASE STRUCTURE; PHASE TRANSITIONS; POLYMORPHISM; STRUCTURAL PROPERTIES; ZIRCONIA; ZIRCONIUM;

BOND STRENGTHS; COHESIVE ENERGIES; ELECTRONIC DENSITIES; EXPERIMENTAL DATUMS; VALENCE ELECTRONIC STRUCTURES; ZIRCONIA POLYMORPHS;

DENSITY FUNCTIONAL THEORY;

EID: 56749133103     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802101759     Document Type: Article

References (15)

1. 2 anode for solid oxide fuel cell, J. Power Sources 176(1) (2008), pp. 96-101.
2. P.C. Tsai, J.H. Lee, and C.L. Chang, Improving the erosion resistance of plasma-sprayed zirconia thermal barrier coatings by laser glazing, Surf. Coat. Technol. 202(4-7) (2007), pp. 719-724.
3. E.Y. Fogaing, M. Huger, and C. Gault, Elastic properties and microstructure: study of two fused cast refractory materials, J. Eur. Ceram. Soc. 27(2-3) (2007), pp. 1843-1848.
4. 2 catalyst for direct epoxidation of propylene by molecular oxygen, J. Mol. Catal. A: Chem. 232(1-2) (2005), pp.165-172.
5. P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136(3) (1964), pp. B864-B871.
6. G. Jomard, T. Petit, A. Pasturel, L. Magaud, G. Kresse, and J. Hafner, First-principles calculations to describe zirconia pseudopolymorphs, Phys. Rev. B 59(6) (1999), pp. 4044-4052.
7. 2, Phys. Rev. B 71 (2005), 064301.
8. M.D. Segall, P. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys. Condens. Matter 14(11) (2002), pp. 2717-2744.
9. Y. Wang and J.P. Perdew, Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling, Phys. Rev. B 44(24) (1991), pp. 13298-13307.
10. H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976), pp. 5188-5192.
11. D.N. Wang, Y.Q. Guo, K.M. Liang, and K. Tao, Crystal structure of zirconia by Rietveld refinement, Sci. China, Ser. A 42(1) (1999), pp. 80-86.
12. N. Jgawa and Y. Ishii, Crystal structure of metastable tetragonal zirconia up to 1473 K, J. Am. Ceram. Soc. 84(5) (2001), pp. 1169-1171.
13. 2 solid solutions obtained from gels, J. Solid State Chem. 173 (2003), pp. 40-44.
14. X. Zhao and D. Vanderbilt, Phonons and lattice dielectric properties of zirconia, Phys. Rev. B 65 (2002), 075105.
15. N. Jgawa, Y. Ishii, T. Nagasaki, Y. Morii, S. Funahashi, and H. Ohno, Crystal structure of metastable tetragonal zirconia by neutron powder diffraction study, J. Am. Ceram. Soc. 76 (1993), pp. 2673-2676.