Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171
Loughborough University

Loughborough University Institutional Repository

Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/22534

Title: A computational study of doped olivine structured Cd2GeO4: local defect trapping of interstitial oxide ions
Authors: McSloy, Adam J.
Kelly, Paul F.
Slater, Peter R.
Panchmatia, Pooja M.
Issue Date: 2016
Publisher: © the Owner Societies 2016. Royal Society of Chemistry
Citation: MCSLOY, A. ... et al, 2016. A computational study of doped olivine structured Cd2GeO4: local defect trapping of interstitial oxide ions. Physical Chemistry Chemical Physics, 18 (37), pp.26284-26290.
Abstract: Computational modelling techniques have been employed to investigate defects and ionic conductivity in Cd2GeO4. We show due to highly unfavourable intrinsic defect formation energies the ionic conducting ability of pristine Cd2GeO4 is extremely limited. The modelling results suggest trivalent doping on the Cd site as a viable means of promoting the formation of the oxygen interstitial defects. However, the defect cluster calculations for the first time explicitly suggest a strong association of the oxide defects to the dopant cations and tetrahedral units. Defect clustering is a complicated phenomenon and therefore not trivial to assess. In this study the trapping energies are explicitly quantified. The trends are further confirmed by molecular dynamic simulations. Despite this, the calculated diffusion coefficients do suggest an enhanced oxide ion mobility in the doped system compared to the pristine Cd2GeO4.
Description: This paper was accepted for publication in the journal Physical Chemistry Chemical Physics and the definitive published version is available at http://dx.doi.org/10.1039/C6CP05436F.
Version: Accepted for publication
DOI: 10.1039/C6CP05436F
URI: https://dspace.lboro.ac.uk/2134/22534
Publisher Link: http://dx.doi.org/10.1039/C6CP05436F
ISSN: 1463-9084
Appears in Collections:Published Articles (Chemistry)

Files associated with this item:

File Description SizeFormat
c6cp05436f.pdfAccepted version6.62 MBAdobe PDFView/Open


SFX Query

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.