Characterizing MRO in atomistic models of vitreous SiO$_2$ generated using ab-initio molecular dynamics
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| Format: | Preprint |
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2023
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| _version_ | 1866929534570332160 |
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| author | Jena, Sruti Sangeeta Singh, Shakti Chandra, Sharat |
| author_facet | Jena, Sruti Sangeeta Singh, Shakti Chandra, Sharat |
| contents | Vitreous silica is the most versatile material for scientific and commercial applications. Although large-scale atomistic models of vitreous-SiO$_2$ (v-SiO$_2$) having medium-range order (MRO) have been successfully developed by melt-quench through classical molecular dynamics, the MRO is not well studied for the smaller-scale models developed by melt-quench using ab-initio molecular dynamics (AIMD). In this study, we obtain atomistic models of v-SiO$_2$ by performing melt-quench simulation using AIMD. The final structure is compared with the experimental data and some recent atomistic models, on the basis of the structural properties. Since AIMD allows for the estimation of electronic structure, a detailed study of electronic properties is also done. It shows the presence of defect states mainly due to dangling bonds in the band-gap region of electronic density of states, whereas the edge-shared type of defective structures in the glassy models are found to contribute mainly in the valence band. In addition, Oxygen and Silicon vacancies as well as bridging Oxygen type of defects were created and their contributions to the band-gap were studied. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2309_07568 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Characterizing MRO in atomistic models of vitreous SiO$_2$ generated using ab-initio molecular dynamics Jena, Sruti Sangeeta Singh, Shakti Chandra, Sharat Materials Science Vitreous silica is the most versatile material for scientific and commercial applications. Although large-scale atomistic models of vitreous-SiO$_2$ (v-SiO$_2$) having medium-range order (MRO) have been successfully developed by melt-quench through classical molecular dynamics, the MRO is not well studied for the smaller-scale models developed by melt-quench using ab-initio molecular dynamics (AIMD). In this study, we obtain atomistic models of v-SiO$_2$ by performing melt-quench simulation using AIMD. The final structure is compared with the experimental data and some recent atomistic models, on the basis of the structural properties. Since AIMD allows for the estimation of electronic structure, a detailed study of electronic properties is also done. It shows the presence of defect states mainly due to dangling bonds in the band-gap region of electronic density of states, whereas the edge-shared type of defective structures in the glassy models are found to contribute mainly in the valence band. In addition, Oxygen and Silicon vacancies as well as bridging Oxygen type of defects were created and their contributions to the band-gap were studied. |
| title | Characterizing MRO in atomistic models of vitreous SiO$_2$ generated using ab-initio molecular dynamics |
| topic | Materials Science |
| url | https://arxiv.org/abs/2309.07568 |