Defects and Calcium Diffusion in Wollastonite
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 favour...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-11-01
|
| Series: | Chemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-8549/2/4/59 |
| _version_ | 1797549065639034880 |
|---|---|
| author | Sumudu Nimasha Sashikesh Ganeshalingam Navaratnarajah Kuganathan Konstantinos Davazoglou Alexander Chroneos |
| author_facet | Sumudu Nimasha Sashikesh Ganeshalingam Navaratnarajah Kuganathan Konstantinos Davazoglou Alexander Chroneos |
| author_sort | Sumudu Nimasha |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T15:09:23Z |
| format | Article |
| id | doaj.art-c6fb170348bd4136aeb40e0db481cd74 |
| institution | Directory Open Access Journal |
| issn | 2624-8549 |
| language | English |
| last_indexed | 2024-03-10T15:09:23Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry |
| spelling | doaj.art-c6fb170348bd4136aeb40e0db481cd742023-11-20T19:29:59ZengMDPI AGChemistry2624-85492020-11-012493794610.3390/chemistry2040059Defects and Calcium Diffusion in WollastoniteSumudu Nimasha0Sashikesh Ganeshalingam1Navaratnarajah Kuganathan2Konstantinos Davazoglou3Alexander Chroneos4Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Sri LankaDepartment of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Sri LankaDepartment of Materials, Imperial College London, London SW7 2AZ, UKDepartment of Informatics and Telecommunications, National and Kapodistrian University of Athens, GR 15784 Athens, GreeceDepartment of Materials, Imperial College London, London SW7 2AZ, UKWollastonite (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.https://www.mdpi.com/2624-8549/2/4/59wollastonitedefectsdiffusionatomistic simulationmineral |
| spellingShingle | Sumudu Nimasha Sashikesh Ganeshalingam Navaratnarajah Kuganathan Konstantinos Davazoglou Alexander Chroneos Defects and Calcium Diffusion in Wollastonite Chemistry wollastonite defects diffusion atomistic simulation mineral |
| title | Defects and Calcium Diffusion in Wollastonite |
| title_full | Defects and Calcium Diffusion in Wollastonite |
| title_fullStr | Defects and Calcium Diffusion in Wollastonite |
| title_full_unstemmed | Defects and Calcium Diffusion in Wollastonite |
| title_short | Defects and Calcium Diffusion in Wollastonite |
| title_sort | defects and calcium diffusion in wollastonite |
| topic | wollastonite defects diffusion atomistic simulation mineral |
| url | https://www.mdpi.com/2624-8549/2/4/59 |
| work_keys_str_mv | AT sumudunimasha defectsandcalciumdiffusioninwollastonite AT sashikeshganeshalingam defectsandcalciumdiffusioninwollastonite AT navaratnarajahkuganathan defectsandcalciumdiffusioninwollastonite AT konstantinosdavazoglou defectsandcalciumdiffusioninwollastonite AT alexanderchroneos defectsandcalciumdiffusioninwollastonite |