Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material

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In this work, we employ computational modeling techniques to study the defect chemistry, Na ion diffusion paths, and dopant properties in sodium iron phosphate [Na3Fe2(PO4)3] cathode material. The lowest intrinsic defect energy process (0.45 eV/defect) is calculated to be the Na Frenkel, which ensures the formation of Na vacancies required for the vacancy-assisted Na ion diffusion. A small percentage of Na-Fe anti-site defects would be expected in Na3Fe2(PO4)3 at high temperatures. Long-range diffusion of Na is found to be low and its activation energy is calculated to be 0.45 eV. Isovalent dopants Sc, La, Gd, and Y on the Fe site are exoergic, meaning that they can be substituted experimentally and should be examined further. The formation of Na vacancies and Na interstitials in this material can be facilitated by doping with Zr on the Fe site and Si on the P site, respectively.

Original languageEnglish
Article number1348
Number of pages10
Issue number8
Publication statusPublished - 25 Apr 2019

Bibliographical note

This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution
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  • Na3Fe2(PO4)3
  • defects
  • Na-ion diffusion
  • dopant
  • atomistic simulation

ASJC Scopus subject areas

  • Materials Science (miscellaneous)

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