Perturbation Molecular Dynamics Simulation of Thermal Conductivity of Zirconia


Article Preview

Thermal conductivity of zirconia and yttrium stabilized zirconia (YSZ) is calculated with perturbation molecular dynamics method (PMD). The results showed that thermal conductivity of YSZ is lower than that of pure zirconia and PMD is a very effective way in thermal conductivity calculation for ceramics. In higher temperature region, the calculated values show a different tendency with the experiment ones, which is because that photon conduction is not considered in PMD method. By taking photon effects into account, the calculated thermal conductivity curve is found fairly well coherent with measurements. In addition, the thermal expansion of zirconia is also presented by calculating the volumes at different temperatures. The results and methods in this paper have been proved to be very helpful in further design of new ceramic materials in the field of thermal barrier coatings (TBCs).



Key Engineering Materials (Volumes 368-372)

Edited by:

Wei Pan and Jianghong Gong




F. Zhang et al., "Perturbation Molecular Dynamics Simulation of Thermal Conductivity of Zirconia", Key Engineering Materials, Vols. 368-372, pp. 1325-1327, 2008

Online since:

February 2008




[1] K. Takase and N. Ohtori: Electrochemistry. Vol. 67 (1999), p.581.

[2] K. Takase, I. Akiyama and N. Ohtori: Mater. Trans. JIM 40 (1999), p.1258.

[3] P.K. Schelling and S.R. Phillpot: J. Am. Ceram. Soc. Vol. 84 (2001), p.2997.

[4] P.K. Schelling, S.R. Phillpot and Keblinski: Appl. Phys. Lett. Vol. 80 (2002), p.2484.

[5] M. Yoshiya and A. Harada: Molecular Simulation. Vol. 30 [13-15] (2004), p.953.

[6] P.G. Klemens, M. Gell: Materials Science and Engineering. Vol. A245 (1998), p.143.

[7] A. Kuwabara, T. Tohei, T. Yamamoto and I. Tanaka: Physical Review B. 71, 064301 (2005).

[8] L. Minervini, R.W. Grimes, Y. Tabira, et al.: Philosophical Magazine A. Vol. 82 (2002), p.123.

[9] Inorganic Crystal Structure Database (ICSD). (Fachinformationszentrum, Karlsruhe, Germany and National Standards of Science and Technology, Gaithersburg, USA, 2004). Fig. 4 Instantaneous lattice constant of ZrO2 as a function of temperature Table. 2 Comparison of experimental and calculated TEC (× 10−6) of c-ZrO2 and YSZ Experiment Calculate ZrO2 7-8.

[9] 7. 6814 YSZ 10-11.

[9] 8. 2932.

Fetching data from Crossref.
This may take some time to load.