Ionic conductivity in Gd-doped CeO2: Ab initio color-diffusion nonequilibrium molecular dynamics study
2016 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 93, no 2, 024102Article in journal (Refereed) PublishedText
A first-principles nonequilibrium molecular dynamics (NEMD) study employing the color-diffusion algorithm has been conducted to obtain the bulk ionic conductivity and the diffusion constant of gadolinium-doped cerium oxide (GDC) in the 850-1150 K temperature range. Being a slow process, ionic diffusion in solids usually requires simulation times that are prohibitively long for ab initio equilibrium molecular dynamics. The use of the color-diffusion algorithm allowed us to substantially speed up the oxygen-ion diffusion. The key parameters of the method, such as field direction and strength as well as color-charge distribution, have been investigated and their optimized values for the considered system have been determined. The calculated ionic conductivity and diffusion constants are in good agreement with available experimental data.
Place, publisher, year, edition, pages
2016. Vol. 93, no 2, 024102
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-275545DOI: 10.1103/PhysRevB.93.024102ISI: 000367662100002OAI: oai:DiVA.org:uu-275545DiVA: diva2:900644
FunderSwedish Energy Agency, 355151Carl Tryggers foundation , CTS 14:433Swedish Research Council, 2014-5993Swedish Research Council, 2014-4750Swedish Research Council, 2014-4750Swedish National Infrastructure for Computing (SNIC)