| Summary: | Wollastonite (CaSiO<sub>3</sub>) 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 <i>ab</i> plane with an activation energy of 1.59 eV, inferring its slow diffusion. Favourable isovalent dopants on the Ca and Si sites are Sr<sup>2+</sup> and Ge<sup>4+</sup>, respectively. Subvalent doping by Al on the Si site is a favourable process to incorporate additional Ca in the form of interstitials in CaSiO<sub>3</sub>. This engineering strategy would increase the capacity of this material.
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