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Ionic conductivity in Gd-doped CeO2: Ab initio color-diffusion nonequilibrium molecular dynamics study
KTH Royal Institute Technology, Sweden.
KTH Royal Institute Technology, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
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2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 93, no 2, 024102- p.Article in journal (Refereed) Published
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Abstract [en]

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
AMER PHYSICAL SOC , 2016. Vol. 93, no 2, 024102- p.
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Physical Sciences
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URN: urn:nbn:se:liu:diva-124465DOI: 10.1103/PhysRevB.93.024102ISI: 000367662100002OAI: oai:DiVA.org:liu-124465DiVA: diva2:899805
Note

Funding Agencies|Swedish Energy Agency (STEM) [355151]; Carl Tryggers Foundation [CTS 14:433]; Swedish Research Council (VR) [2014-5993, 2014-4750, 637-2013-7296]; LiLi-NFM; Swedish Government Strategic Research Area Grant in Materials Science

Available from: 2016-02-02 Created: 2016-02-01 Last updated: 2017-11-30

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