Defects, diffusion and dopants in the ceramic mineral “Lime- Feldspar”

Sivanujan Suthaharan, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan, Alexander Chroneos

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
4 Downloads (Pure)


Calcium aluminosilicate, CaAl2Si2O8, is a promising ceramic material that has found applications in several areas, such as glass production and petrology. Atomistic scale simulation techniques are used to study the intrinsic defects, Ca-ion migration paths and doping behavior in CaAl2Si2O8. The most favorable defect is the Al–Si anti-site in agreement with the experimental observation. The O-Frenkel is the second most favorable defect. The Ca-Frenkel is higher in energy only by 0.62 eV than the O-Frenkel. Long-range Ca-ion migration is observed in the ac plane with the activation energy of 2.84 eV suggesting that Ca-ion diffusion in this material is slow. The prominent isovalent dopant on the Ca site is the Sr, which was experimentally substituted on the Ca site to prevent phase transformation. The formation of Ca interstitials and oxygen vacancies is favored by Fe3+ doping on the Si site. The favorable tetravalent dopant on the Si site and the Al site to form Ca vacancies is the Ge.

Original languageEnglish
Pages (from-to)570-577
Number of pages8
JournalJournal of Asian Ceramic Societies
Issue number2
Early online date11 Apr 2021
Publication statusPublished - 2021

Bibliographical note

Publisher Copyright:
© 2021 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group on behalf of The Korean Ceramic Society and The Ceramic Society of Japan.


  • atomistic simulation
  • ca-ion diffusion
  • CaAlSiO
  • defects
  • dopants

ASJC Scopus subject areas

  • Ceramics and Composites


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