Defect processes in Li2ZrO3: insights from atomistic modelling

A. Kordatos, S. R.G. Christopoulos, N. Kelaidis, A. Chroneos

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


Lithium zirconate (Li2ZrO3) is an important material that is considered as an anode in lithium-ion batteries and as a nuclear reactor breeder material. The intrinsic defect processes and doping can impact its material properties. In the present study we employ density functional theory calculations to calculate the defect processes and doping in Li2ZrO3. Here we show that the lithium Frenkel is the dominant intrinsic defect process and that dopants substituting in the zirconium site strongly associate with oxygen vacancies. In particular, it is calculated that divalent dopants more strongly bind with oxygen vacancies, with trivalent dopants following in binding energies and even tetravalent dopands having significant binding energies. The results are discussed in view of the application of Li2ZrO3 in energy applications.

Original languageEnglish
Pages (from-to)11789-11793
Number of pages5
JournalJournal of Materials Science: Materials in Electronics
Issue number16
Early online date26 Apr 2017
Publication statusPublished - 1 Aug 2017
Externally publishedYes


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