An Assessment of Interatomic Potentials for Yittria-Stablized Zirconia

Abstract:

Six interatomic potentials based on Buckingham potential form for yttria-stablized zirconia have been critically assessed by predicting lattice constants, dielectric constants, and elastic properties using the mean-field approach. The content of Y₂O₃ is set to the range from 8 to 24 mol%. It has been found out that no potential can reproduce all the fundamental properties. Taking all the simulation and comparison results into consideration, the potential of Butler (1981) displays the highest fidelity, and the potential of Lewis (1985) shows the widest range of applicability.

• Periodical: Applied Mechanics and Materials (Volume 492)
• Pages: 239-247
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.492.239
• Online since: January 2014
• Authors: Chao Yin, Fei Ye, Chun Yu Yin, Ding Rong Ou, Toshiyuki Mori
• Keywords: Interatomic Potential, Property, Simulation, Yttria-Stablized Zirconia

References

[1] Minh N Q 1993 J. Am. Ceram. Soc 76 563.

[2] Giuseppe F, Luciano C, Giovanni Z 2009 Phys. Rev. B 79 214102.

[3] Bieberle A, Gauckler L J 2002 Solid State Ionics 146 23.

[4] Kilo M, Argirusis C, Borchardt G, Jackson R A 2003 Phys. Chem 5 2219.

[5] Schelling P K, Phillpot S R, Wolf D 2001 J. Am. Ceram. Soc 84 1609.

[6] Dwivedi A, Cormack A N 1990 Philos. Mag. A 61 1.

[7] Catlow C R A 1997 Proc. R. Soc. A. 353 533.

[8] Butler V, Catlow C R A, Fender B E F 1981 Solid State Ionics 5 539.

[9] Binks D J, Grimes R W 1993 J. Am. Ceram. Soc 76 2370.

[10] Grimes L, Grimes R W, SickafusK E 2000 J. Am. Ceram. Soc 83 1873.

[11] Grimes R W, Busker G, McCoy M A, Chroneos A,. Kilner J A, Bunsen-Ges B 1997 Phys. Chem 101 1204.

[12] Lewis G V, Catlow C R A 1985 J. Phys. C 18 1149.

[13] Kaupp M, Reviakine R, Malkina O L, Arbuznikov A, Schimmelpfennig B, Malkin V G 2002 J. Phys. Chem 23 794.

DOI: 10.1002/jcc.10049

[14] Born M, Atomtheorie des Festen Zustandes, Teubner Leipzig, (1923).

[15] Ewald P P 1921 Ann. Physik 64 253.

[16] Gale J D 1997 J. Chem. Soc Faraday Trans. 93 629.

[17] Gale J D, Rohl A L, 2003 Mol. Simulat 29 291.

[18] Hill R 1952 Process. Phys. Soc. A. 65 349.

[19] Dick B G, Overhauser A W 1958 Phys Rev 112 90.

[20] Kandil H M, Greiner J D, Smith J F 1984 J. Am. Ceram. Soc 67 341.

[21] Pascual C, Duran P 1983 J. Am. Ceram. Soc 66 23.

[22] Lau K C, Dunlap B I, 2009 J. Phys.: Condens. Matter 21 145402.

[23] Chen Y, Sellar J R 1996 Solid State Ionics 86-88 207.

[24] Chistyi I L, Fabelinskii I L, Kitaeva V F, Osiko V V, Pisarevskii Yu V, Sil'Vestrova I M, Sobolev N N 1977 J. Raman. Spectrosc 6 183.

DOI: 10.1002/jrs.1250060406

[25] Hayakawa M, Miyauchi H, Ikegami A, Nishida M 1998 Mater. Trans. JIM 39 268.

[26] SelCuk A, Atkinson A 1997 J. Eur. Ceram. Soc 17 1523.

[27] Farley M, Thorp J S, Ross J S, Saunders G A 1972 J. Mater. Sci 7 475.

[28] Morales M, Roa J J, Capdevila X G, Segarra M, Piñol S 2010 Acta. Mater 58 2504.

[29] Botha P J, Chiang J C H, Comins J D, Mjwara P M 1993 J. Appl. Phys 73 7268.

[30] Fujikane M, Setoyama D, Nagao S, Nowak R, Yamanaka S 2007 J. Alloy Compd 431 250.

[31] Liu D W, Perry C H, Feinberg A A, Currat R 1987 Phys. Rev. B 36 9212.

[32] Shin S, Ishigame M 1986 Phys. Rev. B 34 8875.

[33] Hart S, Wallis J, Sigalas I 1986 Physica B+C 139–140 183.