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Ab Initio Study of Oxygen-Vacancy Ordering in Oxygen Conducting Ba2In2O5

Published online by Cambridge University Press:  26 February 2011

Yueh-Lin Lee  and
Dane Morgan
Yueh-Lin Lee
Affiliation:
leey@cae.wisc.edu, Univ. of Wisconsin – Madison, Materials Science and Engineering, 1509 University Avenue, Madison, WI, 53706, United States
Dane Morgan
Affiliation:
ddmorgan@wisc.edu, University of Wisconsin – Madison, Department of Materials Science and Engineering, 1509 University Avenue, Madison, WI, 53706, United States
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Abstract

The thermodynamic properties of Ba2In2O5 are studied using Monte Carlo simulation of an ab initio based cluster expansion. The simulations predict a first-order orthorhombic to tetragonal phase transition, followed by a second-order tetragonal to cubic phase transition, which is in good agreement with experiments. It is predicted that the orthorhombic to tetragonal transition is associated with major disordering in the O(3) plane as well as some introduction of vacancies in the O(2) plane.

Keywords

ionic conductorsimulationoxide

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 972: Symposium AA – Solid-State Ionics—2006 , 2006 , 0972-AA04-06
Copyright
Copyright © Materials Research Society 2007

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References

1. Taskin, A.A., Lavrov, A.N., and Ando, Y., Applied Physics Letters, 86, 091910 (2005).Google Scholar
2. Goodenough, J. B., Ruizdiaz, J. E. and Zhen, Y. S., Solid State Ionics, 44, 21 (1990).Google Scholar
3. Stolen, S., Bakken, E., and Mohn, C.E., Physical Chemistry Chemical Physics 8, 429 (2006).Google Scholar
4. Mohn, C.E., Allan, N.L., and Stolen, S., Solid State Ionics 177, 223 (2006).Google Scholar
5. Stolen, S., Mohn, C.E., Ravindran, P., and Allan, N.L., Journal of Physical Chemistry B 109, 12362 (2005).Google Scholar
6. Mohn, C.E., Lavrentiev, M.Y., Allan, N.L., Bakken, E., and Stolen, S., Physical Chemistry Chemical Physics 7, 1127 (2005).Google Scholar
7. Adler, S. B., Reimer, J. A., Baltisberger, J. and Werner, U., J. Am. Chem. Soc., 116, 675 (1994).Google Scholar
8. Speakman, S. A., Richardson, J. W., Mitchell, B. J. and Misture, S. T., Solid State Ionics, 149, 247 ( 2002).Google Scholar
9. Hashimoto, T., Ueda, Y., Yoshinaga, M., Komazaki, K., Asaoka, K. and Wang, S. R., J. Electrochem. Soc., 149, A1381 (2002).Google Scholar
10. Berastegui, P., Hull, S., Garcia-Garcia, F. J. and Eriksson, S. G., Journal of Solid State Chemistry, 164, 119 (2002).Google Scholar
11. Sanchez, J. M., Ducastelle, F., and Gratias, D., Physica, 128A, 334 (1984).Google Scholar
12. de Fontaine, D., Cluster Approach to Order-Disorder Transformations in Alloys, in Solid State Physics, ed. Ehrenreich, H. and Turnbull, D. (Academic Press, 1994), Vol. 47, p. 33.Google Scholar
13. Zunger, A., First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds, in Statics and Dynamics of Alloy Phase Transformations, (Plenum Press, New York), 1994, pp.361.Google Scholar
14. Kutner, M. H., Nachtschiem, C. J., Wasserman, W., and Neter, J., Applied Linear Statistical Models (McGraw-Hill, New York, 1996).Google Scholar
15. Blochl, P. E., Physical Review B, 50, 17953 (1994).Google Scholar
16. Kresse, G. and Joubert, D., Physical Review B, 59, 1758 (1999).Google Scholar
17. Kresse, G. and Furthmüller, J., Comput. Mat. Sci. 6, 15 (1996).Google Scholar
18. Perdew, J. P., Burke, K., and Ernzerhof, M., Local and Gradient-Corrected Density Functionals, in Chemical Applications of Density-Functional Theory, ed. Laird, B. B., Ross, R. B. and Ziegler, T. (American Chemical Society, Washington, DC, 1996), p. 453.Google Scholar
19. van de Walle, A., Asta, M., and Ceder, G., Calphad-Computer Coupling of Phase Diagrams and Thermochemistry, 26, 539 (2002).Google Scholar
20. Van de Walle, A. and Ceder, G., Rev. Mod. Phys., 74, 11 (2001).Google Scholar
21. Kanzaki, M. and Yamaji, A., Materials Science and Engineering B-Solid State Materials for Advanced Technology, 41, 46 (1996).Google Scholar