First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia
- Creators
- Dalach, P.
- Ellis, D. E.
-
van de Walle, A.
Abstract
Yttria-stabilized zirconia YSZ is modeled using a cluster expansion statistical thermodynamics method built upon a density-functional theory database. The reliability of cluster expansions in predicting atomic ordering is explored by comparing with the extensive experimental database. The cluster expansion of YSZ is utilized in lattice Monte Carlo simulations to compute the ordering of dopant and oxygen vacancies as a function of concentration. Cation dopants show a strong tendency to aggregate and vacate significantly sized domains below 9 mol % Y_2O_3, which is likely important for YSZ aging processes in ionic conductivity. Evolution of vibrational and underlying electronic properties as a function of Y doping is explored.
Additional Information
© 2010 American Physical Society. Received 23 July 2010; revised 5 October 2010; published 26 October 2010. Work supported by the U.S. Department of Energy, Basic Energy Sciences, under Award No. DE-FG02-05ER46255, by the U.S. National Science Foundation under Grant No. DMR-0953378, and by Teragrid Resources provided by NCSA under Grant No. DMR050013N.Attached Files
Published - Dalach2010p11815Phys_Rev_B.pdf
Files
| Name | Size | Download all |
|---|---|---|
|
md5:41c007263009b8f5ef6576e0e24a456c
|
1.1 MB | Preview Download |
Additional details
- Eprint ID
- 20961
- Resolver ID
- CaltechAUTHORS:20101122-155623978
- DE-FG02-05ER46255
- Department of Energy (DOE), Basic Energy Sciences
- DMR-0953378
- NSF
- DMR-050013N
- National Center for Supercomputing Applications (NCSA)
- Created
-
2010-11-23Created from EPrint's datestamp field
- Updated
-
2023-01-19Created from EPrint's last_modified field