Molecular dynamics simulations of oxygen ion diffusion in yttria-stabilized zirconia

T. Pramananda Perumal, V. Sridhar, K.P.N. Murthy, K.S. Easwarakumar and S. Ramasamy

Physica A: Statistical Mechanics and its Applications, 2002, vol. 309, issue 1, 35-44

Abstract: Oxygen ion diffusion in yttria-stabilized zirconia (YSZ) is studied employing molecular dynamics simulation. Oxygen ions migrate mainly by nearest neighbour hopping amongst the tetrahedral lattice sites of zirconium ions. A linear relation between the mean square displacement and time is found, after the oxygen ions have moved over distances much larger than the characteristic distances of the underlying crystal structure. In this diffusive region, the bulk oxygen tracer diffusion coefficient is 2.21×10−6cm2s−1 at 1759K and 3.53×10−6cm2s−1 at 2057K. The ionic conductivity, calculated from the bulk oxygen tracer diffusion coefficient, matches well with the experimental values. For all the ion pairs in YSZ, we have calculated the radial distribution function. We find that the peak height is smaller at higher temperature, due to the volume expansion of the YSZ crystal.

Keywords: Yttria-stabilized zirconia; Superionic conductor; Oxygen ion diffusion; Oxygen ionic conductivity; Radial distribution function g(r) (search for similar items in EconPapers)
Date: 2002
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0378437102005952
Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:309:y:2002:i:1:p:35-44

DOI: 10.1016/S0378-4371(02)00595-2

Access Statistics for this article

Physica A: Statistical Mechanics and its Applications is currently edited by K. A. Dawson, J. O. Indekeu, H.E. Stanley and C. Tsallis

More articles in Physica A: Statistical Mechanics and its Applications from Elsevier
Bibliographic data for series maintained by Catherine Liu ().