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Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12

Navaratnarajah Kuganathan, Sashikesh Ganeshalingam

2020endefecttransportdopantandraditegarnetcalcium ion batterieselectrode materialsdefectsion diffusiondensity functional theory

Abstract

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There is growing interest to discover suitable calcium containing oxides that can be used as electrode materials in calcium ion batteries. A comprehensive computational investigation of ionic defects and Ca-ion diffusion in Ca-bearing oxide materials at the atomic level is important so as to predict their suitability for use in Ca-ion batteries. In this study, we apply atomistic simulation techniques to examine the energetics of defects, dopants, and Ca-ion diffusion in Ca3Fe2Si3O12. The calculations suggest that the Ca/Fe anti-site defect is the most favorable intrinsic defect causing such significant disorder, which would be sensitive to synthesis conditions. Diffusion of Ca2+ ions within Ca3Fe2Si3O12 is three-dimensional, with the activation.

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Cite This Work

@article{2fb79db0-f1dc-49d1-bc02-fe0797d0feb2,
  title={Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12},
  author={Navaratnarajah Kuganathan and Sashikesh Ganeshalingam},
  year={2020},
  language={en}
}
TY  - JOUR
TI  - Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12
AU  - Navaratnarajah Kuganathan
AU  - Sashikesh Ganeshalingam
PY  - 2020
LA  - en
ER  -

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