Structural Analysis of Amorphous GeO$_2$ under High Pressure Using Reverse Monte Carlo Simulations
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866914944297992192 |
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| author | Matsutani, Kenta Yamauchi, Asumi Kasamatsu, Shusuke Usuki, Takeshi |
| author_facet | Matsutani, Kenta Yamauchi, Asumi Kasamatsu, Shusuke Usuki, Takeshi |
| contents | The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron diffraction experiments with isotopic substitution. The results indicate the retention of the topological structure containing predominantly tetrahedral GeO$_4$ units up to ca.~\SI{4}{\giga\pascal} ($ρ/ρ_0 = 1.15$), which is explained by the reduction of cavity volumes. With further application of pressure, an increase in the number of GeO$_5$ units is first observed, which is then followed more gradually by an increase in the number of GeO$_6$ units. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_05604 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Structural Analysis of Amorphous GeO$_2$ under High Pressure Using Reverse Monte Carlo Simulations Matsutani, Kenta Yamauchi, Asumi Kasamatsu, Shusuke Usuki, Takeshi Materials Science Disordered Systems and Neural Networks The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron diffraction experiments with isotopic substitution. The results indicate the retention of the topological structure containing predominantly tetrahedral GeO$_4$ units up to ca.~\SI{4}{\giga\pascal} ($ρ/ρ_0 = 1.15$), which is explained by the reduction of cavity volumes. With further application of pressure, an increase in the number of GeO$_5$ units is first observed, which is then followed more gradually by an increase in the number of GeO$_6$ units. |
| title | Structural Analysis of Amorphous GeO$_2$ under High Pressure Using Reverse Monte Carlo Simulations |
| topic | Materials Science Disordered Systems and Neural Networks |
| url | https://arxiv.org/abs/2409.05604 |