Defects and Calcium Diffusion in Wollastonite

Sumudu Nimasha, Sashikesh Ganeshalingam, Navaratnarajah Kuganathan, Konstantinos Davazoglou, Alexander Chroneos

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Abstract

Wollastonite (CaSiO3) is an important mineral that is widely used in ceramics and polymer industries. Defect energetics, diffusion of Ca ions and a solution of dopants are studied using atomistic-scale simulation based on the classical pair potentials. The energetically favourable defect process is calculated to be the Ca-Si anti-site defect cluster in which both Ca and Si swap their atomic
positions simultaneously. It is calculated that the Ca ion migrates in the ab plane with an activation energy of 1.59 eV, inferring its slow diffusion. Favourable isovalent dopants on the Ca and Si sites are Sr2+ and Ge4+, respectively. Subvalent doping by Al on the Si site is a favourable process to incorporate additional Ca in the form of interstitials in CaSiO3. This engineering strategy would increase the capacity of this material.
Original languageEnglish
Pages (from-to)937-946
Number of pages10
Journalchemistry
Volume2
Issue number4
DOIs
Publication statusPublished - 2 Nov 2020

Bibliographical note

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Keywords

  • wollastonite
  • defects
  • diffusion
  • atomistic simulation
  • mineral

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