Related Experiment Video
Updated: Jan 30, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Defects and dopant properties of Li3V2(PO4)3
Navaratnarajah Kuganathan1, Alexander Chroneos2,3
1Department of Materials, Imperial College London, London, SW7 2AZ, United Kingdom. n.kuganathan@imperial.ac.uk.
Abstract:
Polyanion phosphate based Li3V2(PO4)3 material has attracted considerable attention as a novel cathode material for potential use in rechargeable lithium ion batteries. The defect chemistry and dopant properties of this material are studied using well-established atomistic scale simulation techniques. The most favourable intrinsic defect process is the Li Frenkel (0.45 eV/defect) ensuring the formation of Li vacancies required for Li diffusion via the vacancy mechanism. Long range lithium paths via the vacancy mechanism were constructed and it is confirmed that the lowest activation energy of migration (0.60 eV) path is three dimensional with curved trajectory. The second most stable defect energy process is calculated to be the anti-site defect, in which Li and V ions exchange their positions (0.91 eV/defect). Tetravalent dopants were considered on both V and P sites in order to form Li vacancies needed for Li diffusion and the Li interstitials to increase the capacity respectively. Doping by Zr on the V site and Si on the P site are calculated to be energetically favourable.
More Related Videos
Related Concept Videos
Lumber Defects
Shakes are minor fractures that run along or across the wood's annual rings, while wane is...
Physical and Chemical Properties of Matter
Properties of Transition Metals
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
General Properties of Solutions
Convolution Properties I
The commutative property reveals that the input and the impulse response of an LTI (Linear Time-Invariant) system can be interchanged without affecting the output:

