Defects and Dopants in CaFeSi<sub>2</sub>O<sub>6</sub>: Classical and DFT Simulations

Defects and Dopants in CaFeSi<sub>2</sub>O<sub>6</sub>: Classical and DFT Simulations

Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi<sub>2</sub>O<sub>6</sub>. The formation of Ca-iron (F...

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Bibliographic Details
Main Authors: Navaratnarajah Kuganathan, Alexander Chroneos
Format: Article
Language:English
Published: MDPI AG 2020-03-01
Series:Energies
Subjects:
cafesi<sub>2</sub>o<sub>6</sub>
defects
diffusion
dopants
dft
classical simulation
Online Access:https://www.mdpi.com/1996-1073/13/5/1285

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https://www.mdpi.com/1996-1073/13/5/1285

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