Defects and calcium diffusion in Wollastonite
File(s)
Supporting information
Published version
Author(s)
Nimasha, Sumudu
Ganeshalingam, Sashikesh
Kuganathan, Navaratnarajah
Davazoglou, Konstantinos
Chroneos, alexander
Type
Journal Article
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.
Date Issued
2020-11-02
Date Acceptance
2020-10-28
Citation
Chemistry, 2020, 2 (4), pp.937-946
ISSN
2624-8549
Publisher
MDPI
Start Page
937
End Page
946
Journal / Book Title
Chemistry
Volume
2
Issue
4
Copyright Statement
© 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open accessarticle distributed under the terms and conditions of the Creative Commons Attribution(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
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Subjects
General Chemistry
Publication Status
Published