header

Simulation of the Ionic Conductivity, Thermal Conductivity and Thermotransport of Doped Zirconia Using Molecular Dynamics

36 Pages Posted: 12 May 2021 Publication Status: Under Review

See all articles by Leila Momenzadeh

Leila Momenzadeh

University of Newcastle - The University of Newcastle

Irina V. Belova

The University Centre for Mass and Thermal Transport in Engineering Materials School of Engineering, The University of Newcastle

Graeme E. Murch

University of Newcastle - The University of Newcastle

Abstract

This study focuses on a number of transport phenomena in yttria-stabilised zirconia (YSZ). A molecular dynamics simulation based on the Green-Kubo formalism is applied to calculate the lattice thermal conductivity, oxygen diffusion coefficient, ionic conductivity and thermotransport at different concentrations (i.e., 4, 8, 10, 12, 16 and 20 mol% of Y 2 O 3 ) over a temperature range from 700 K to 1500 K. The results show that the YSZ has a low thermal conductivity in comparison with pure zirconia. The oxygen tracer diffusion coefficient, as calculated from the mean square displacements, and also the ionic conductivity show an activation energy of 0.85eV. The Onsager cross coefficient associated with thermotransport is negative, meaning that the drift of anions in a temperature gradient would be from a cold region to a hot region. All of the simulation results presented show reasonable agreement with available experimental data.

Suggested Citation

Momenzadeh, Leila and Belova, Irina V. and Murch, Graeme E., Simulation of the Ionic Conductivity, Thermal Conductivity and Thermotransport of Doped Zirconia Using Molecular Dynamics. Available at SSRN: https://ssrn.com/abstract=3844703 or http://dx.doi.org/10.2139/ssrn.3844703

Leila Momenzadeh (Contact Author)

University of Newcastle - The University of Newcastle

Australia

Irina V. Belova

The University Centre for Mass and Thermal Transport in Engineering Materials School of Engineering, The University of Newcastle ( email )

Australia

Graeme E. Murch

University of Newcastle - The University of Newcastle

Australia

Do you have a job opening that you would like to promote on SSRN?

Paper statistics

Abstract Views
78
Downloads
10
PlumX Metrics