Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

AKGENÇ, Berna; ÇAĞIN, Tahir

doi:10.3906/fiz-1711-4

Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Berna AKGENÇ, (Kırklareli Üniversitesi, Fen Fakültesi, Fizik Bölümü, Kırklareli, Türkiye)

Tahir ÇAĞIN (Department of Material Science and Engineering, Texas A&M University, College Station, Texas, USA)

Turkish Journal of Physics

1 0

Yıl: 2018 Cilt: 42 Sayı: 2 Sayfa Aralığı: 223 - 231 Metin Dili: İngilizce DOI: 10.3906/fiz-1711-4 İndeks Tarihi: 08-10-2020

Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Öz:

Results of ab-initio density-functional theory calculations within the generalized gradient approximation (GGA-PBE) of structural and mechanical properties of cubic zirconia and yttria-stabilized zirconia (YSZ) with yttria (Y2 O3) concentrations of 6.67, 10.34, and 14.28 mol% are reported. It is found that the calculated structural and mechanical parameters of all considered structures are highly consistent with the existing experimental data and the other theoretical values. The doping concentration of yttria-stabilized zirconia has critical importance in ionic conductivity and stabilization of high temperature down to room temperature. The lattice parameter and cell volume linearly decrease with increases in doping concentration. Moreover, the effects of doping of yttria-stabilized zirconia on elastic constantsare studied. Elastic constants of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia are calculated using the strain-stress approach and linear response theory.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

[1] Fabbri, E.; Pergolesi, D.; Traversa, E. Chem. Soc. Rev. 2010, 39, 4355-4369.
[2] Fabbri, E.; Pergolesi, D.; Traversa, E. Sci. Technol. Adv. Mater. 2010, 11, 054503.
[3] Pergolesi, D.; Fabbri, E.; D’Epifanio, A. Nature Materials 2010, 9, 846-852.
[4] Dyer, C. K. Sci. Am. 1999, 281, 70.
[5] Andersen, N. H.; Clausen, K.; Hackett, M. A.; Hayes, W.; Hutchings M. T.; Macdonald, J. E.; Osborn, R. Physica 1986, 136, 315-317.
[6] Aldert, P.; Traverse, L. P. J. Am. Ceram. Soc. 1985, 68, 34.
[7] Stefanivich, E. V., Shluger, A. L., Catlow, C. R. A. Phys. Rev. B 1994, 49, 11560-11571.
[8] Jomard, G.; Petit, T.; Pasturel, A.; Magaud, L.; Kresse, G.; Hafner, J. Phys. Rev. B 1999, 59, 4044-4052.
[9] Malyi, O. I.; Wu, P.; Kulish, V.V.; Bai, K.; Chen, Z. Solid State Ionics 2012, 212, 117-122.
[10] Cousland, G. P.; Cui, X. Y.; Ringer, S.; Smith, A. E.; Stampfl, A. P. J.; Stampfl, C. M. J. Phys. Chem. Solids 2014, 75, 1252-1264.
[11] Pomfret, M. B.; Chad, S.; Varughese, B.; Walker, R. Anal. Chem. 2005, 77, 1791-1795.
[12] Liang, Z.; Wang, W.; Zhang, M.; Wu, F.; Chen, J. F.; Xue, C.; Zhao, H. Physica B 2017, 511, 10-19.
[13] Xu, Y. N.; Gu, Z. Q.; Ching, W. Y. Phys. Rev. B 1997, 56, 14993-15000.
[14] Kresse, G; Hafner, J. Phys. Rev. B 1993, 47, 558-561.
[15] Wyckoff, R. W. G. Crystal Structures, 2nd ed. Vol. 1; Interscience Publishers: New York, NY, USA, 1963.
[16] Ingel, R. P.; Lewis, D. III. J. Am. Ceram. Soc. 1988, 71, 265-271.
[17] Tian, D.; Zeng, C.; Wang, H.; Luo, H.; Cheng, X.; Xiang, C.; Wei, Y.; Li, K.; Zhu, X. J. Alloy. Compd. 2016, 671, 208-219.
[18] Zhao, X. S.; Shang, S. L.; Liu, Z. K.; Shen, J. Y. J. Nucl. Mater. 2011, 415, 13-17.
[19] Wu, Z.; Zhao, E. K.; Xiang, H.; Hao, X.; Liu, X.; Meng, J. Physical Rev. B 2007, 56, 54115-541130.
[20] Kandil, H. M.; Greiner, J. D.; Smith, J. F. J. Am. Ceram. Soc. 1984, 67, 341-346.
[21] Pace, N. G.; Saunders, GA.; Sumengen, Z.; Thorp, J. S. J. Mater. Sci. 1969, 4, 1106-1110.
[22] Lunt, A. J. G.; Xie, M. Y.; Baimpas, N.; Zhang, S. Y.; Kabra, S.; Kelleher, J.; Neo, T. K.; Korsunsky, A. M. J. Appl. Phys. 2014, 116, 053509-053517.
[23] Parkes, M.; Refson, K.; d’Avezac, M.; Offer, G. J.; Brandon, N. P.; Harrison, N. M. J. Phys. Chem. A. 2015, 119, 6412-6420.

APA	AKGENÇ B, ÇAĞIN T (2018). Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. , 223 - 231. 10.3906/fiz-1711-4
Chicago	AKGENÇ Berna,ÇAĞIN Tahir Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. (2018): 223 - 231. 10.3906/fiz-1711-4
MLA	AKGENÇ Berna,ÇAĞIN Tahir Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. , 2018, ss.223 - 231. 10.3906/fiz-1711-4
AMA	AKGENÇ B,ÇAĞIN T Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. . 2018; 223 - 231. 10.3906/fiz-1711-4
Vancouver	AKGENÇ B,ÇAĞIN T Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. . 2018; 223 - 231. 10.3906/fiz-1711-4
IEEE	AKGENÇ B,ÇAĞIN T "Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties." , ss.223 - 231, 2018. 10.3906/fiz-1711-4
ISNAD	AKGENÇ, Berna - ÇAĞIN, Tahir. "Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties". (2018), 223-231. https://doi.org/10.3906/fiz-1711-4

APA	AKGENÇ B, ÇAĞIN T (2018). Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. Turkish Journal of Physics, 42(2), 223 - 231. 10.3906/fiz-1711-4
Chicago	AKGENÇ Berna,ÇAĞIN Tahir Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. Turkish Journal of Physics 42, no.2 (2018): 223 - 231. 10.3906/fiz-1711-4
MLA	AKGENÇ Berna,ÇAĞIN Tahir Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. Turkish Journal of Physics, vol.42, no.2, 2018, ss.223 - 231. 10.3906/fiz-1711-4
AMA	AKGENÇ B,ÇAĞIN T Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. Turkish Journal of Physics. 2018; 42(2): 223 - 231. 10.3906/fiz-1711-4
Vancouver	AKGENÇ B,ÇAĞIN T Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. Turkish Journal of Physics. 2018; 42(2): 223 - 231. 10.3906/fiz-1711-4
IEEE	AKGENÇ B,ÇAĞIN T "Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties." Turkish Journal of Physics, 42, ss.223 - 231, 2018. 10.3906/fiz-1711-4
ISNAD	AKGENÇ, Berna - ÇAĞIN, Tahir. "Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties". Turkish Journal of Physics 42/2 (2018), 223-231. https://doi.org/10.3906/fiz-1711-4