Defects, dopants and Li-ion diffusion in Li2SiO3

N. Kuganathan, L.H. Tsoukalas, A. Chroneos

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Lithium metasilicate, Li2SiO3, attracts considerable interest for the development of solid breeding blanket material in fusion reactors and solid electrolyte material in lithium ion batteries. Atomistic simulations are employed to study defect processes, dopant behaviour and lithium ion migration in Li2SiO3. The vacancy assisted long range Li is along the bc plane with the lower activation energy of 0.21 eV suggesting that high ionic conductivity would be observed in this material. The most thermodynamically favourable intrinsic defect type is Li Frenkel (1.66 eV/defect) suggesting that this defect process will ensure the formation of Li vacancies required for Li ion diffusion. Subvalent doping by Al3+ on Si site can increase the Li content in Li2SiO3, however, experimental verification is required. The favourable isovalent dopant on the Si site is calculated to be Ge4+.
Original languageEnglish
Pages (from-to)61-66
Number of pages6
JournalSolid State Ionics
Volume335
Early online date1 Mar 2019
DOIs
Publication statusPublished - 1 Jul 2019

Fingerprint

lithium
Doping (additives)
Ions
Defects
defects
Lithium
Frenkel defects
Vacancies
ions
fusion reactors
blankets
Breeding blankets
solid electrolytes
ion currents
electric batteries
Fusion reactors
Solid electrolytes
Ionic conductivity
electrolytes
activation energy

Keywords

  • LiSiO
  • Defects
  • Li diffusion
  • Dopants

Cite this

Defects, dopants and Li-ion diffusion in Li2SiO3. / Kuganathan, N.; Tsoukalas, L.H.; Chroneos, A.

In: Solid State Ionics, Vol. 335, 01.07.2019, p. 61-66.

Research output: Contribution to journalArticle

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