Defect Engineering and Dopant Properties of MgSiO<sub>3</sub>
Magnesium silicate (MgSiO<sub>3</sub>) is widely utilized in glass manufacturing, with its performance influenced by structural modifications. In this study, we employ classical and density functional theory (DFT) simulations to investigate the defect and dopant characteristics of MgSiO&...
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MDPI AG
2025-03-01
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| author | Kowthaman Pathmanathan Poobalasuntharam Iyngaran Poobalasingam Abiman Navaratnarajah Kuganathan |
| author_facet | Kowthaman Pathmanathan Poobalasuntharam Iyngaran Poobalasingam Abiman Navaratnarajah Kuganathan |
| author_sort | Kowthaman Pathmanathan |
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| description | Magnesium silicate (MgSiO<sub>3</sub>) is widely utilized in glass manufacturing, with its performance influenced by structural modifications. In this study, we employ classical and density functional theory (DFT) simulations to investigate the defect and dopant characteristics of MgSiO<sub>3</sub>. Our results indicate that a small amount of Mg-Si anti-site defects can exist in the material. Additionally, MgO Schottky defects are viable, requiring only slightly more energy to form than anti-site defects. Regarding the solubility of alkaline earth dopant elements, Ca preferentially incorporates into the Mg site without generating charge-compensating defects, while Zn exhibits a similar behavior among the 3D block elements. Al and Sc are promising dopants for substitution at the Si site, promoting the formation of Mg interstitials or oxygen vacancies, with the latter being the more energetically favorable process. The solution of isovalent dopants at the Si site is preferred by Ge and Ti. Furthermore, we analyze the electronic structures of the most favorable doped configurations. |
| format | Article |
| id | doaj-art-c5636cbc45964797ba6401f5da432ac1 |
| institution | DOAJ |
| issn | 2673-4117 |
| language | English |
| publishDate | 2025-03-01 |
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| series | Eng |
| spelling | doaj-art-c5636cbc45964797ba6401f5da432ac12025-08-20T02:42:41ZengMDPI AGEng2673-41172025-03-01635110.3390/eng6030051Defect Engineering and Dopant Properties of MgSiO<sub>3</sub>Kowthaman Pathmanathan0Poobalasuntharam Iyngaran1Poobalasingam Abiman2Navaratnarajah Kuganathan3Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Tirunelveli, Jaffna 40000, Sri LankaDepartment of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Tirunelveli, Jaffna 40000, Sri LankaDepartment of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Tirunelveli, Jaffna 40000, Sri LankaDepartment of Materials, Faculty of Engineering, Imperial College London, London SW7 2AZ, UKMagnesium silicate (MgSiO<sub>3</sub>) is widely utilized in glass manufacturing, with its performance influenced by structural modifications. In this study, we employ classical and density functional theory (DFT) simulations to investigate the defect and dopant characteristics of MgSiO<sub>3</sub>. Our results indicate that a small amount of Mg-Si anti-site defects can exist in the material. Additionally, MgO Schottky defects are viable, requiring only slightly more energy to form than anti-site defects. Regarding the solubility of alkaline earth dopant elements, Ca preferentially incorporates into the Mg site without generating charge-compensating defects, while Zn exhibits a similar behavior among the 3D block elements. Al and Sc are promising dopants for substitution at the Si site, promoting the formation of Mg interstitials or oxygen vacancies, with the latter being the more energetically favorable process. The solution of isovalent dopants at the Si site is preferred by Ge and Ti. Furthermore, we analyze the electronic structures of the most favorable doped configurations.https://www.mdpi.com/2673-4117/6/3/51MgSiO<sub>3</sub>DFTsolutiondefectsdopants |
| spellingShingle | Kowthaman Pathmanathan Poobalasuntharam Iyngaran Poobalasingam Abiman Navaratnarajah Kuganathan Defect Engineering and Dopant Properties of MgSiO<sub>3</sub> Eng MgSiO<sub>3</sub> DFT solution defects dopants |
| title | Defect Engineering and Dopant Properties of MgSiO<sub>3</sub> |
| title_full | Defect Engineering and Dopant Properties of MgSiO<sub>3</sub> |
| title_fullStr | Defect Engineering and Dopant Properties of MgSiO<sub>3</sub> |
| title_full_unstemmed | Defect Engineering and Dopant Properties of MgSiO<sub>3</sub> |
| title_short | Defect Engineering and Dopant Properties of MgSiO<sub>3</sub> |
| title_sort | defect engineering and dopant properties of mgsio sub 3 sub |
| topic | MgSiO<sub>3</sub> DFT solution defects dopants |
| url | https://www.mdpi.com/2673-4117/6/3/51 |
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